Publishing House SB RAS:

Publishing House SB RAS:

Address of the Publishing House SB RAS:
Morskoy pr. 2, 630090 Novosibirsk, Russia



Advanced Search

Region: Economics and Sociology

2016 year, number 3

15001.
Organizing statistical research and system monitoring of the development of macroregions

V.N. LEKSIN1, B.N. PORFIRIEV2
a:2:{s:4:"TYPE";s:4:"HTML";s:4:"TEXT";s:268:"1Federal Research Center «Informatics and Managament», Russian Academy of Sciences, Prospekt 60-let Octyabrya, 9, Moscow, 117312
2Institute of Economic Forecasting, Russian Academy of Sciences, Nakhimovskiy av., 47, Moscow, 117418, Russia";}
Keywords: Арктическая зона РФ, макрорегион, мониторинг, статистическое наблюдение, стратегическое планирование, Arctic zone of the Russian Federation, macroregion, monitoring, statistical surveillance, strategic planning
Subsection: Russian North and Arctic in the Context of Global Challenges of the XXI century

Abstract >>
Due to a certain practice to target territories incorporating one or several subjects of the Russian Federation as objects of state regulation, this article clarifies the definition of a «macroregion» and uses specific examples to show particular characteristics of a macroregion as an entity of statistical observation and monitoring. We analyze statutory enactments which govern the organization of public statistical systems and monitoring investigations. Through the example of the Arctic zone of the Russian Federation, we demonstrate the objectives and validate our recommendations on how to organize statistical surveillance and system monitoring of the current condition and development of macroregions.



15002.
Developing the Knowledge Economy: the Role of Innovation Projects in the Regional Reindustrialization Program

V.V. KULESHOV, G.A. UNTURA, V.D. MARKOVA
Institute of Economics and Industrial Engineering, Siberian Branch of the Russian Academy of Sciences, Ac. Lavrentiev av., 17, Novosibirsk, 630090, Russia
Keywords: Новосибирская область, инновации, наука, реиндустриализация, типология проектов, инфраструктурные проекты, государственная поддержка, риски, Novosibirsk Oblast, innovation, science, reindustrialization, project typology, infrastructural projects, state support, risks
Subsection: Economic Issues of Regional Development

Abstract >>
The article shows the reindustrialization program as a means for strategic planning and organizing cooperation between innovation project participants. Here we prove that this strategic maneuver of the reindustrialization program and its innovations thrust will help to establish cooperation between scientific institutes, universities, and innovative companies and to create a demand for innovation since large businesses are not yet interested in innovative development. We define a skill set for main innovation actors in Novosibirsk Oblast, who are able to carry out innovation projects in order to develop the knowledge economy. In this article, we propose a reindustrialization project typology from the standpoint of the level and significance of issues to solve and their impact on region's economy; we determine flagship and infrastructure projects, projects of national, inter-regional and regional levels. We mark out some risks related to project implementation and methods to damp them in the course of the reindustrialization program through a combination of federal and regional support measures.



15003.
The Relationship of Normal and Excessive Personal Income Inequality with Regional Economies Performance Indicators

M.YU. MALKINA
National Research Lobachevsky State University of Nizhny Novgorod, Bolshaya Pokrovskaya st., 37, Nizhniy Novgorod, 603000, Russia
Keywords: регион, доходы населения, коэффициент Джини, нормальное и избыточное неравенство, показатели развития, функция Кобба - Дугласа, region, personal income, the Gini coefficient, normal and excessive inequality, development indicators, Cobb-Douglas function
Subsection: Economic Issues of Regional Development

Abstract >>
The article uses the following methods: A.Yu. Shevyakov's approach to the decomposition of the Gini coefficient on the normal and excessive inequality; the full deflation method for evaluation of the real income and real productivity; correlation and regression analysis, and construction of Cobb-Douglas type production functions. We proposed three levels to split the normal and excessive inequality: the poverty line, the social minimum boundary, and the social well-being boundary. There were obtained an inverse relationship between real per capita income and the excessive inequality Gini coefficient, as well as some sort of Kuznets curve for the relationship between real per capita income and the normal inequality Gini coefficient for Russian regions in 2013. The correlations of normal and excessive inequality with the general development indicators, as well as indicators of the population composition and dynamics, the structures of income and gross regional product, industrial structure of the economy, and the population's wealth were estimated. By incorporating the separated Gini coefficients in interregional five-factor Cobb-Douglas production function, we confirmed the positive correlation of normal inequality and negative correlation of excessive inequality with production in Russian regions. It was concluded that excessive inequality, on the one hand, is the result of low development, and, on the other hand, suppresses production incentives in regions. At the same time, the normal inequality promotes economic development, which is at first accompanied by growth in this type of inequality, and then by its decline.



15004.
The Dynamics of Demographic Risks in Siberia: a Multiregional Analysis

S.V. SOBOLEVA, N.YE. SMIRNOVA, O.V. CHUDAEVA
Institute of Economics and Industrial Engineering, Siberian Branch of the Russian Academy of Sciences, Ac. Lavrentiev av., 17, Novosibirsk, 630090, Russia
Keywords: воспроизводство населения, депопуляция, старение населения, демографическая безопасность, индикаторы демографических угроз, интегральный показатель демографической безопасности, reproduction of the population, depopulation, ageing of the population, demographic security, demographic threat indicators, integrated index of demographic security
Subsection: Social Issues of Regional Development

Abstract >>
The article discusses a methodological approach to analyzing the dynamics of the demographic situation with individual indicators from several territorial objects, which allow assessing each territory according to how tense its demographic situation is. To conduct this analysis, we have selected a few demographic threat factors showing the dynamics in all the regions of the Siberian Federal District against nationwide trends. An important part of the work is creating an integral index of demographic security (IIDS) based on the analyzed indicators, which may help to identify problem areas with low demographic security and relatively prosperous regions. Having compared the IIDS dynamics for all the subjects in the Siberian Federal District, we were the first to distinguish three groups of regions by their level of demographic security for the period of1990-2012. The article shows that almost all regions with a low level of demographic security are located along the state border. The IIDS can be used in demographic policy-making at both regional and federal levels in order to decide on managerial actions on demographic security.



15005.
Family and Children in the System of Life Values of the Yakut Population

S.A. SUKNEVA, A.S. BARASHKOVA
North-Eastern Federal University in Yakutsk, Petrovsky st., 2, Yakutsk, 677891, Russia
Keywords: Якутия, жизненные ценности, семья, дети, семейный состав, опрос населения, the Republic of Sakha (Yakutia), life values, family, children, family composition, opinion poll
Subsection: Social Issues of Regional Development

Abstract >>
This article analyses the changing place of family and children in life value priorities of the population of the Republic of Sakha (Yakutia). Our research hypothesis is that the persistent significance offamily in the scale of life values is determined by the evolving family structure and completeness and increasing child-centrism. The article is based on the six sociological surveys conducted between 1993 and 2011 in the Republic of Sakha (Yakutia). Such a long research period allowed us to trace the transformation of axiological views of the Yakuts on the value and importance of families and children in their lives. The classification of life values developed by the authors shows how significant each of the three designated groups is for confirming the hypothesis about the preservation of the traditional family lifestyle. We discover the differentiations of respondents' opinions on the competition between the values of family, socio-labor and personal orientations depending on the age, marital and social status of the survey participants. The main conclusion is that the family retains its priority in the lives of the Yakut population with an explicit child-centric orientation. For some young people social, labor, and personal orientations have little or no association with the family. There is a concern about their views on the existing forms of marriage, the relationship and obligations of spouses, and the desire to preserve their freedom.



15006.
Evaluating the Quality of Local Public Goods

YE.V. POPOV1, I.S. KATS1, A.YU. VERETENNIKOVA1, YE.A. SEVASTYANOVA2
1Economic Theory Centre of the Institute of Economics, Ural Branch of the Russian Academy of Sciences, Moskovskaya st., 29, Yekaterinburg, 620014, Russia
2Institute of Economics, Ural Branch of the Russian Academy of Sciences, Moskovskaya st., 29, Yekaterinburg, 620014, Russia
Keywords: сектор общественных благ, потребительская оценка, нормативно-правовая оценка, public goods sector, consumer evaluation, regulatory assessment
Subsection: Social Issues of Regional Development

Abstract >>
The article reveals that both theoretical and practical aspects of public goods quality evaluation are insufficiently covered in scientific papers. The authors identify two types of pu0lic goods assessment: regulatory and consumer. Here we present a procedure for the consumer evaluation of public goods which considers their proximity and price affordability. The article presents the results of an empirical research on mixed public goods and their consumer evaluation, conducted in Yekaterinburg. The research determined the actual and desired frequency of public goods use. We have compiled a list of public goods that require additional funding and regulation. Our findings can be used in Yekaterinburg social policy development.



15007.
The Ethnic and Social Problems of Yakut Territories in the Power of Siberia Pipeline Construction Area

A.A. PAKHOMOV, T.S. MOSTAKHOVA
Yakut Scientific Center, Siberian Branch of the Russian Academy of Sciences, Petrovskiy st., 2, Yakutsk, 677980, Russia
Keywords: Якутия, газопровод «Сила Сибири», коренные малочисленные народы Севера, этносоциальное развитие, этнологическая экспертиза, Yakutia, the Power of Siberia pipeline, indigenous small numbered peoples of the North, ethnic and social development, ethnological expert review
Subsection: Social Issues of Regional Development

Abstract >>
The paper presents the ethnic and social characteristics of Yakut territories within the area affected by the Power of Siberia cross-border gas pipeline. The construction of the pipeline will have a multidirectional social impact on the regions inhabited by indigenous peoples of the North. We reveal the results of an ethnological expert review on the pipeline construction and outline the main problems emerging from the influence that industrial projects exert over the ethnic and social development of territories.



15008.
Regional Assistance in Creating Gas-Chemical Clusters in Amur and Irkutsk Oblasts

N.I. PLYASKINA, V.N. KHARITONOVA, I.A. VIZHINA
Institute of Economics and Industrial Engineering, Siberian Branch of the Russian Academy of Sciences, Ac. Lavrentiev av., 17, Novosibirsk, 630090, Russia
Keywords: мегапроект, Восточно-Сибирский нефтегазовый комплекс, газопровод «Сила Сибири», регион, согласование интересов, региональные эффекты, государственная поддержка, инвестиционная программа, megaproject, the East Siberian oil and gas complex, the Power of Siberia pipeline, region, alignment of interest, regional effects, public support, investment program
Subsection: Regional and Interregional Aspects of Structural and Investment Policy

Abstract >>
The article offers a comprehensive analysis of expected effects and gains for regions from building petrochemical clusters in conjunction with the development strategies of mining companies within the East Siberian oil and gas complex (ESOGC) megaproject. The ESOGC megaproject is a tool for studying the commercial performance of companies' investment projects, state and regional tax revenues, and the balance of strategic investment intentions of Gazprom andSIBUR in the exploration of hydrocarbon deposits in Eastern Siberia and the Republic of Sakha (Yakutia). We examine the Amur and Irkutsk Oblast practices making a regional policy aimed at locating expected effects and benefits, as well as in working out organizational and managerial solutions for the implementation of gas-chemical projects of SIBUR and Gazprom.



Combustion, Explosion and Shock Waves

2016 year, number 5

15009.
Solid Propellant Combustion in High-Velocity Gas Flow (Review)

V. A. Arkhipov1, V. E. Zarko2, I. K. Zharova1, A. S. Zhukov1, E. A. Kozlov1, D. D. Aksenenko3, A. V. Kurbatov3
1Tomsk State University, Tomsk, 634050 Russia
2Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090 Russia
3Altai Federal Research and Production Center, Biisk, 659323 Russia
Keywords: твердое топливо, эрозионное горение, коэффициент эрозии, сверхзвуковой поток, параметр Победоносцева, параметр Вилюнова, solid fuel, erosive burning, erosion coefficient , supersonic flow, Pobedonostsev parameter, Vilyunov parameter

Abstract >>
Combustion of solid propellant charges in rocket propulsion systems usually occurs under conditions of intense flow of combustion products (solid rocket motor), gaseous oxidizer (hybrid rocket motor) or air (ramjets and air-breathers).This causes the so-called erosive burning effects, resulting in a change in the burning law under the influence of the gas flow. The main approaches to modeling the erosive burning of solid fuels in high-velocity gas flow are considered. Methods for the criterial description of the results of experimental studies of the erosive burning of solid fuels under transonic and supersonic flow conditions are analyzed.



15010.
Stabilization of Diffusion Flames of Impacting and Opposing Fuel Jets

V. K. Baev, A. N. Bazhaikin
Khristianovich Institute of Theoretical and Applied Mechanics, Russian Academy of Sciences, Novosibirsk, 630090 Russia
Keywords: диффузионное горение, встречные струи, срыв горения, стабилизация пламени, критерий гомохронности, балластирование топлива углекислым газом, diffusion combustion, opposing jets, combustion failure, flame stabilization, homochronicity criterion, fuel ballasting by carbon dioxide

Abstract >>
Stability of diffusion combustion of fuel jets impacting on targets and interaction of two jets (pure propane-butane and the same fuel with addition of carbon dioxide) are experimentally studied. Data on combustion failure are obtained for various variants of jet interaction, as well as information about the composition of combustion products, air-to-fuel ratio, and completeness of combustion before combustion failure. It is shown that the domain of stable combustion of impacting and opposing jets is expanded by more than an order of magnitude as compared to combustion of individual free jets.



15011.
Combustion and Detonation of Propane-Air Composition in Large-Scale Experiments

V. I. Tarzhanov, V. G. Vil'danov, V. I. Sdobnov, I. V. Telichko, A. D. Zinchenko, A. E. Makarov, I. A. Litvinenko, V. A. Ogarkov, V. V. Vlasov, A. V. Vorob'ev, I. G. Koretskii, S. L. Mukhin, A.F. Khanin, A. N. Grachev, V. A. Matkin, V. A. Potashnikov
Zababakhin Russian Federal Nuclear Center, Institute of Technical Physics, Snezhinsk, 456770 Russia
Keywords: горение, детонация, переход горения в детонацию, пропановоздушные составы, крупномасштабные опыты, combustion, detonation, deflagration to detonation transition, propane-air compositions, large-scale experiments

Abstract >>
This paper presents the results of two large-scale tests performed to clarify the conditions for the detonation of propane-air compositions in model surface clouds in the absence and in the presence of confining rigid walls. Model clouds with sizes of 15 x 6 x 4.2 and 15 x 6 x 2 m were confined by plastic tents. A mixture of starting reactants in the cloud was ignited by the hot detonation products propagating along a perforated 0.82 x 23 m tube passing through the space of the tent. Hot detonation products were injected from the tube through holes of 20 and 40 mm diameters. Detonation of the propane-air mixture in the tube was initiated by explosion of an explosive charge placed at the tube end. Detonation occurred in the propane-air cloud bounded on one side by a rigid vertical wall, and no detonation was observed in the cloud with similar injection of hot products without a rigid wall. It is concluded that the divergence or convergence of the flows of hot detonation products play a key role in the process, being responsible for the presence or absence of detonation in the mixing region, respectively.



15012.
Catalytic Oxidation of Methane on Ceramic-Metal Catalysts CuO CuO/Al$2O3/FeAlO/FeAl

S. F. Tikhov1, Yu. N. Bespalko1, V. A. Sadykov1,2, A. N. Salanov1, S. I. Reshetnikov1
1Boreskov Institute of Catalysis, SB RAS, Novosibisk 630090, Russia
2Novosibirsk State University, Novosibirsk 630090 Russia
Keywords: каталитическое окисление метана, керамометаллические катализаторы, catalytic oxidation of methane, ceramic-metal catalysts

Abstract >>
The activity of plates of CuO/Al2O3/FeAlO/FeAl ceramic metal structured catalysts is compared by varying the alumina content in them. The catalysts were prepared by impregnation of the ceramic metal carriers obtained by mechanochemical activation of powder mixtures of an alumina precursor (20-50% (wt.)), iron and aluminum, followed by hydrothermal treatment and calcination. It is shown that with increasing content of the alumina precursor (product of thermal activation of hydrargillite) increases the specific surface area of the carrier and meso- and macropore volume and reduces its mechanical strength. The content of the active component (CuO) also increases, resulting in an increase in the specific activity of the catalyst despite a reduction in the effectiveness of using the active component. The activity of catalysts with a medium concentration of alumina is sufficient to initiate oxidation of methane.



15013.
Transformation of Thermal Regimes of Exothermic Reaction in the Case of Harmonic Perturbations of the Velocity and Temperature of the Reagent at the Entrance of the Adiabatic Reactor

A. A. Butakov, E. N. Shatunova, A. Yu. Kostin
Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, 142432 Russia
Keywords: адиабатический реактор, математическое моделирование, тепловые режимы, периодические возмущения, стабилизация неустойчивых режимов, adiabatic reactor, mathematical modeling, thermal conditions, periodic perturbations, stabilization of unstable regimes

Abstract >>
On the basis of physical concepts and the results of thermal theory of combustion, the qualitative analysis and mathematical simulation of transformation of steady temperature distributions along the length of the adiabatic reactor. It is revealed that, with a certain amplitude and a frequency of harmonic perturbations of the velocity of reagents, it is possible to increase the thermal stability of the process (obtain the pre-explosion heating).



15014.
Initiation of Combustion of Coal Particles Coated with a Water Film in a High-Temperature Air Flow

A. V. Zakharevich1, G. V. Kuznetsov1, V. V. Salomatov2, P. A. Strizhak1, S. V. Syrodoi1
1Tomsk Polytechnical University, Tomsk, 6340050 Russia
2Kutateladze Institute of Thermophysics, Russian Academy of Sciences, Novosibirsk, 630090 Russia
Keywords: водоугольное топливо, зажигание, тепло- и массоперенос, термическое разложение, испарение, водяная пленка, время задержки зажигания, время испарения, water-coal fuel, ignition, heat and mass transfer, thermal decomposition, evaporation, water film, ignition delay time, evaporation time

Abstract >>
Results of an experimental study of ignition of a water-coal fuel in a high-temperature air flow are presented. The fuel is obtained on the basis of the mark D coal or filtrational cake of the Severnaya dressing plant. Based on the experimental results, physical and mathematical models of the processes of thermal preparation and ignition of water-coal fuel particles are formulated, which take into account the joint proceeding of the most relevant physical and chemical transformations (which exert an essential effect on the ignition condition) and the processes of heat and mass transfer during the induction period. A comparison of the basic ignition characteristics (ignition delay time and limiting values of the gas medium temperature), which are obtained experimentally and theoretically (based on results of numerical simulations), leads to a conclusion that the water film affects the dynamics of the ignition process.



15015.
Combustion of Carbonized Coal Residue in Water-Oxygen Supercritical Fluid

A. A. Vostrikov, O. N. Fedyaeva, D. Yu. Dubov, A. V. Shishkin, M. Ya. Sokol
Kutateladze Institute of Thermal Physics, Russian Academy of Sciences, Novosibirsk, 630090 Russia
Keywords: горение, газификация, уголь, водокислородный сверхкритический флюид, combustion, gasification, coal, water-oxygen supercritical fluid

Abstract >>
The first mode is implemented partial oxidation carbonized residue in coal vodokislorodnogo fluid stream at a temperature of 923 K and a pressure ~30 MPa. Detected flow coupled processes of oxidation and carbon balance formation of inflammable gases (hydrogen content in the products increase by 26 % its relative amount in the original sample) due to the participation of the molecules H2O in redox reactions.



15016.
On the Mechanism of Thermal Decomposition of Ammonium Dinitramide (Review)

N. E. Ermolin, V. M. Fomin
Khristianovich Institute of Theoretical and Applied Mechanics, Russian Academy of Sciences, Novosibirsk, 630090 Russia
Keywords: динитрамид аммония, конденсированная фаза, термическое разложение, механизм, ammonium dinitramide, condensed phase, thermal decomposition, mechanism

Abstract >>
Despite significant progress in studying thermal decomposition of ammonium dinitramide (ADN), the kinetics of the process at the level of elementary stages has not been adequately studied. The aim of this review is to summarize various published data, which are of interest for studying and simulating the processes of thermal decomposition and combustion of ADN. Considerable attention is paid to physical and chemical properties of ADN, dinitramide and its anion N(NO2)2-, which play a key role in ADN decomposition. Various channels of decomposition of ADN, dinitramide, and N(NO2)2- are discussed. Results illustrating alternative points of view on the decomposition process are presented.



15017.
On Mixing of the Products of Detonation of Composite Explosives in the Chemical Reaction Region

V. V. Mitrofanov, V. M. Titov
Lavrentyev Institute of Hydrodynamics,Russian Academy of Sciences, Novosibirsk, 630090 Russia
Keywords: ультрадисперсный алмаз (УДА), детонация, смешение, диффузия, изотопный метод, ultrafine diamond (UFD), detonation, mixing, diffusion, isotope technique

Abstract >>
The problem of mixing of the products of detonation of composite explosives is of principal importance for the synthesis of ultrafine diamond from composite mixtures and also for chemistry of detonation processes as a whole. An analysis of mixing in the chemical reaction region due to molecular diffusion shows that this mechanism may be important only for grain sizes of several micrometers. If the grain sizes reach tens or hundreds of micrometers, only partial mixing on the grain boundaries is possible. Investigations of the hydrodynamic mechanism of mixing shows that it may occur owing to a nonuniform velocity field behind the detonation wave front in the mixture and to the development of turbulence and cumulative processes during pore implosion. In mixtures with grain sizes of the order of 30 m, these processes can lead to appreciable mixing during the time of »0.5\s and longer. Theoretical estimates are compared with the results of experiments performed at the Lavrentyev Institute of Hydrodynamics of the Siberian Branch of the Russian Academy of Sciences and at the Altai scientific and industrial enterprise (Biisk) for studying the synthesis of ultrafine diamond with the use of the isotope technique.



15018.
Laser Initiation of PETN-Based Compositions with Submicron Coal Particles

B. P. Aduev, D. R. Nurmukhametov, N. V. Nelyubina, R. Yu. Kovalev, A. P. Nikitin, A. N. Zaostrovskii, Z. R. Ismagilov
Institute of Coal Chemistry and Material Science, Russian Academy of Sciences, Kemerovo, 650000 Russia
Keywords: взрыв, лазерное инициирование, тэн, бурый уголь, низкометаморфизованный уголь, лазер, оптоакустика, летучие вещества, коксовый остаток, explosion, laser initiation, PETN, brown coal, low-metamorphized coal, laser, optoacoustics, volatiles, carbon residue

Abstract >>
This paper describes the results of experiments on laser initiation of composites based on PETN and inclusions of submicron coal particles. The thresholds and kinetic characteristics of explosion of mixed compositions based on PETN and inclusions of submicron coal particles (B and DG) are studied under the influence of neodymium laser (1064nm, 12 ns), depending on the mass concentration of inclusions in the range of 0-5%. It is shown that the minimum threshold of explosive decomposition of PETN equal to 1.1 J/cm2 can be achieved if the concentration of both types of inclusions is 0.5%.



15019.
Numerical Simulation of the Formation of Shaped-Charge Jets from Hemispherical Liners of Degressive Thickness

S. V. Fedorov
Bauman Moscow State Technical University, Moscow, 105005 Russai
Keywords: кумулятивный заряд, кумулятивная струя, полусферическая облицовка дегрессивной толщины, массово-скоростное распределение, распределение предельная длина струи - скорость, shaped charge, shaped-charge jet, hemispherical liner, degressive thickness, mass-velocity distribution, ultimate jet length-velocity distribution

Abstract >>
The formation of shaped-charge jets from hemispherical copper liners of degressive (decreasing from top to bottom) thickness is analyzed by numerical simulation of a two-dimensional axisymmetric problem of continuum mechanics. The basis for the comparison was taken to be the parameters of the jet formed from a modern standard shaped charge with a conical liner which provides penetration of a steel target to a depth equal to 10 charge diameters. In the comparative analysis, we used calculated mass-velocity distributions and the ultimate jet length-velocity distributions obtained on the their basis, from which the potential penetrability of jets was evaluated. It is shown that the use of hemispherical cumulative liners of degressive thickness makes it possible to form shaped-charge jets that are not inferior in head velocity and penetrability to the jets from conical liners.



15020.
Specific Features of the Transformation of Spall Cracks to Localized Shear Bands

S. N. Buravova, E. V. Petrov, A. S. Shchukin
Institute of Structural Macrokinetics and Material Science Problems, Russian Academy of Sciences, Chernogolovka, 142432 Russia
Keywords: ударная волна, разгрузка, интерференция, локализация, адиабатические полосы сдвига, откольное разрушение, shock wave, unloading, interference, localization, adiabatic shear bands, spall fracture

Abstract >>
Investigations of specific features of the microstructure of the region where a spall crack transforms to an adiabatic shear band are based on a spall model of strain localization, which implies that adiabatic shear bands are induced by interference of unloading waves, and the value of the negative stress in the expansion region of these waves does not exceed the dynamic strength of the material. It is shown that the transition region contains a tremendous number of dislocation ensembles, which is much greater than the number of dislocation ensembles generated by a shock wave. Detection of micrometer-sized fracture sites in the region of interference of unloading waves implies that small fracture sites are formed in a polycrystalline material on dislocations arising in the course of dynamic tension.



2016 year, number 5

15021.
A Method to Determine and Classify the Chirality of Aqueous Media

A.V. Khakhalin, O.N. Gradoboeva
Moscow State University, Moscow, Russia
Keywords: хиральность, водные кластеры, численный метод, матрицы, chirality, water clusters, numerical method, matrices

Abstract >>
A new numerical method to determine the chirality of water configurations is developed. It consists in the comparison of matrices composed for both initial configuration and its mirror image based on the information of four bound water molecules. The method developed enables the rapid and unambiguous determination of the chirality of an aqueous system.



15022.
Structure of Small Associates of Glycyrrhizic Acid with Cholesterol in an Aqueous Solution: Molecular Dynamics Simulation

M.V. Zelikman1, A.V. Kim1,2, N.N. Medvedev1,2
1Novosibirsk National Research State University, Novosibirsk, Russia
2Voevodskii Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: молекулярно-динамическое моделирование, водные растворы, глицирризиновая кислота, холестерин, структура ассоциатов, механизм гость-хозяин, molecular dynamics simulation, aqueous solutions, glycyrrhizic acid, cholesterol, structure of associates, guest-host mechanism

Abstract >>
In a recent work by Zelikman et al.(J. Struct. Chem., 2015, 56(1)), the molecular dynamics simulation of dimers of glycyrrhizic acid (GA), which arise from the spontaneous collision of two GA molecules in water, is performed. Several relatively stable dimer structures are found, and when a cholesterol molecule is inserted, associates are observed that constitute a GA dimer with a cholesterol molecule "stuck" to it. Here, we simulate the associates consisting of three and four GA molecules and a cholesterol molecule. It appears that the cholesterol molecule, as a rule, is also located at the surface of the GA associate. Therewith, trimers do not form any clear characteristic structures, as dimers do, and tetramers can be two stuck dimers.



15023.
Bulk Properties and Hydration Numbers of Components of Water-Salt, Water-Urea, and Water-Urea-Salt Systems

V.P. Korolev1,2
1Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia
2Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
Keywords: кажущиеся и парциальные объемы, гидратные числа, водные растворы, мочевина, соли натрия, apparent and partial volumes, hydration numbers, aqueous solutions, urea, sodium salts

Abstract >>
With an increase in the concentration of additives the hydration numbers of compounds decrease. Thus, in the saturated 54.6 % solution, urea loses approximately 3/4 of the initial amount of water, forming an aquacomplex of the composition (NH2)2COxH2O. In a supersaturated 44% solution, the sodium chloride aquacomplex is dehydrated by 2/3, and in a supersaturated 67% solution, sodium sulfate is dehydrated by 5/6. The density of these solutions is 1.354¸1.360 g/cm3 (44 % NaCl) and 1.800¸1.849 g/cm3 (67 % Na2SO4). In the saturated urea solution, NaNO3, NaCl, and Na2SO4 complexes lose 53¸55 % of hydrate water. It is shown here that in the binary water-urea system, interactions somewhat increase the hydration number of the salts (structural hydration). The characteristic important in the structural aspect (density of hydration water) increases in a series of solutions of compounds: urea, NaNO3, NaCl, and Na2SO4. In the same series of additives, an excess volume of binary water-urea and water-salt systems becomes more negative.



15024.
Powder X-Ray Study Under In Situ Conditions of the Hydrogen Reduction of NiMoO4-SiO2

O.A. Bulavchenko1,2, A.A. Smirnov1, S.A. Khromova1,2, Z.S. Vinokurov1,2, A.V. Ishchenko1,2, V.A. Yakovlev1, S.V. Tsybulya1,2
1Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National State Research University, Novosibirsk, Russia
Keywords: смешанные оксиды, in situ рентгенография, восстановление, mixed oxides, in situ powder X-ray diffraction, reduction

Abstract >>
Interest in the reduction of NiMoО4-SiO2 is related to its promising use as catalysts in hydrodeoxygenation and hydrodesulfurization processes. By means of in situ X-ray diffraction phase transformations occurring during the hydrogen reduction of NiMoO4-SiO2 in the temperature range 30-700 °C are studied in this work. It is shown that the reduction of a-NiMoО4 proceeds in two stages. At the first stage, at 400-500 °C an intermediate state forms, which is a mixed oxide (Ni,Mo,□)O and Ni1- x Mo x . At the second stage, above 650 °C, two solid solutions form based on Mo and Ni structures. By the Rietveld method the structure of the intermediate state is refined. It is shown that the mixed Ni-Mo oxide forms based on the NiO structure, which contains some amount of cation vacancies.



15025.
Structure and Thermal Properties of a Tungsten Sulfide Cluster with Thiourea Ligands

Yu.A. Laricheva1, A.L. Gushchin1,2, P.A. Abramov1, M.N. Sokolov1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National State Research University, Novosibirsk, Russia
Keywords: трехъядерный сульфидный кластер, вольфрам, тиомочевина, кристаллическая структура, квантово-химические расчеты, trinuclear sulfide cluster, tungsten, thiourea, crystal structure, DFT calculations

Abstract >>
The reaction of [W3S4(H2O)9]4+ with thiourea (tu) in hydrochloric acid produces a new cluster complex [W3S4(tu)8(H2O)]Cl4×2H2O containing coordinated thiourea. The complex is characterized by elemental analysis, thermogravimetry, IR, NMR, UV-Vis spectroscopy, and mass spectrometry. The crystal structure is determined by X-ray analysis. The thermal decomposition of [W3S4(tu)8(H2O)]Cl4×2H2O on heating from 20 °С to 700 °С in He gives WS2, identified by the X-ray diffraction pattern. DFT calculations for [W3S4(tu)8(H2O)]4+ show that HOMO has a comparable contribution from metal- and ligand-centered atomic orbitals.



15026.
Characterization, luminescent properties, crystal structure determination, and thermal properties of [Tl(Ph2phen)Cl3(DMSO)]

M. Ghadermazi
University of Kurdistan, Sanandaj, Iran
Keywords: synthesis, Tl(III), 4,7-diphenyl-1,10-phenanthroline, crystal structure, thermal gravimetric, differential thermal analysis, luminescent properties

Abstract >>
The new mixed-ligand complex of [Tl(Ph2phen)Cl3(DMSO)] (1) is obtained from the reaction of TlCl3×4H2O with 4,7-diphenyl-1,10-phenanthroline (Ph2phen) in a methanol solution. Suitable crystals of 1 are obtained for the X-ray diffraction measurement by methanol diffusion into a DMSO solution. This complex is characterized by spectral methods (IR, UV-Vis, 1H NMR, and luminescence), elemental analysis, thermal analysis (TG, DTA), and single crystal X-ray diffraction.



15027.
Sonochemical and solvothermal synthesis of methanol {2-[(2-hydroxy-1,1-dimethyl-ethylimino)-methyl]phenolato}dioxidomolybdenum(VI) complex and its decomposition to MoO3 nanoparticles

S. Saeednia, P. Iranmanesh, M.H. Ardakani, N. Ebadinejad
Vali-e-Asr University of Rafsanjan, Rafsanjan, Iran
Keywords: nanosized MoO, Mo(VI) tridentate Schiff base complex, solvothermal, sonochemical, thermal analysis

Abstract >>
As a new precursor to prepare nano molybdenum trioxide, methanol {2-[(2-hydroxy-1, 1-dimethyl-ethylimino)-methyl]phenolato}dioxidomolybdenum(VI) complex (1) with the Schiff base ligand (H2L) is synthesized by two different methods: solvothermal and sonochemical. Nanoparticles of 1 are obtained by one-pot solvothermal treatment of methanolic solutions of the ligand and di-oxomolybdenyl acetylacetonate at 150 °C for 24 h and for improving the quality of nanostructures by sonochemical method with two types of solvents, different concentrations of initial reagents and also different sonication times. The thermal stability of nanosized compound 1 is studied by thermal gravimetric (TG) analysis and differential scanning calorimetry (DSC). Nanoparticles of orthorhombic a-MoO3 are obtained by calcination of nanostructures of compound 1 at 700 °C. All compounds and the obtained molybdenum trioxide nanostructures are characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, X-ray powder diffraction (XRD), and scanning electron microscopy (SEM).



15028.
2-methylpyridinium 5-(2,4-dinitrophenyl)-6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-olate: synthesis, crystal structure, and biological evaluation

G. Mangaiyarkarasi, G. Sridevi, P. P. Devi, D. Kalaivani
Seethalakshmi Ramaswami College, Tamil Nadu, India
Keywords: carbon-bonded anionic sigma complex, 2-thiobarbituric acid, 1-chloro-2,4-dinitrobenzene, single crystal X-ray diffraction studies, anticonvulsant activity, maximal electroshock method

Abstract >>
The titled complex is synthesized from the ethanolic solutions of 1-chloro-2,4-dinitrobenzene, 2-thiobarbituric acid, and 2-methylpyridine and characterized by spectral and elemental analyses. The single crystal X-ray diffraction results for the complex are compatible with the spectral observations. The titled complex exhibits anticonvulsant activity and reduces all phases of convulsion even at a low dosage. Acute toxicity studies of the complex are performed to understand the safer dose concentration for clinical trials.



15029.
Structural characterization of a mixed-ligand complex of copper(ii) with 1,10-phenanthroline and the m-aminobenzoate ion

S.S. Batool1, S.R. Gilani1, M.N. Tahir2, W.T.A. Harrison3
1University of Engineering and Technology, Lahore, Pakistan
2Sargodha University, Sargodha, Pakistan
3University of Aberdeen, Aberdeen, Scotland
Keywords: synthesis, copper(II), 1,10-phenanthroline, m-aminobenzoate ion, coordination polymer

Abstract >>
A new copper(II) complex of 1,10-phenanthroline (C12H8N2) and the meta -aminobenzoate ion ( m -amb; ), having the formula Cu(C12H8N2)(C7H6NO2)Cl×0.5H2O, is prepared and characterized by elemental analysis, IR spectroscopy, and single crystal X-ray diffraction. The structure is built up from monomeric units in which the coordination environment around the metal ion is a square plane arising from a bidentate 1,10-phenanthroline molecule, a monodentate m -amb anion, and a chloride ion. A very long (Cu-N = 2.856(5) Å) bond to the nitrogen atom of an adjacent m -amb ion generates [101] polymeric chains in the crystal. The crystal structure is consolidated by N-H⋯O and O-H⋯O hydrogen bonds and C-H⋯O, C-H⋯Cl, and aromatic p-p stacking interactions. Crystal data: C19H15ClCuN3O2.5, M r = 424.33, monoclinic, P 21/ n (No. 14), a = 9.8200(5), b = 10.9291(7), c = 16.3803(9) Å, b = 105.293(3)°, V = 1695.74(17) Å3, Z = 4, R ( F ) = 0.043, wR ( F 2) = 0.122.



15030.
Analysis of Spin-Polarized Solutions in the Basis Set of Paired Orbitals

S.F. Ruzankin, A.A. Shubin, V.Yu. Koval'skii, I.L. Zil'berberg
Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: теория функционала плотности, решения с нарушенной спиновой симметрией, базис парных орбиталей, спиновая плотность, гидроксид железа, диссоциация C-H связи, Fe(IV)=O, Fe(III)-O, диссоциация группы V=O, density functional theory, solutions with broken spin symmetry, paired orbital basis set, spin density, iron hydroxide, C-H bond dissociation, V=O group dissociation

Abstract >>
This work is a brief review of the authors’ works on the application of Löwdin-Amos-Hall paired orbitals for the analysis of spin-polarized DFT solutions. The possibilities of this approach are demonstrated on the example (1) of models of Fe(III) hydroxocomplexes with two forms of the terminal oxo center, which are involved in the detachment of methane hydrogen, and (2) models of vanadium oxide during the dissociation of the vanadyl group.



15031.
Theoretical investigation of the spectroscopic constants of aluminum carbide in the ground state

X. Liu, L. Li, Z. Qian, X. Wang
Changzhou University, Changzhou, Jiangsu, China
Keywords: spectroscopic constants, potential energy curves, extrapolation, AlC

Abstract >>
The previous multireference configuration interaction (MRCI) results show that the ground state 4S- of the AlC molecule is basically single configurational in nature. In this paper, the potential energy curve (PEC) of 4S- is calculated with the Brueckner coupled-cluster doubles with perturbative triple and quadruple corrections [BD(TQ)]. Basis set extrapolations with the correlation-consistent basis sets are performed. The efficiency and precision of the methods with different basis sets are compared. The calculated spectroscopic constants are in excellent agreement with the experimental ones. Our results reveal that the correlation from higher order excitations than doubles is very important for this system.



15032.
Geometries and properties of the heterobimetallic phosphido-bridged complex: CpW(CO)2(m-PPh2)Mo(CO)5

J. Wang1, X. Shi1, W. Cao2
1Xuzhou Institute of Technology, Xuzhou, P. R. China
2Beijing University of Technology, Beijing, P. R. China
Keywords: DFT, metal-metal bond, semi-bridging carbonyl, AIM, NBO

Abstract >>
Geometries and properties of the CpW(CO)2(m-PPh2)Mo(CO)5 complex are investigated theoretically through HF and DFT methods. Computational results reveal that the most accurate structural parameters can be predicted at the B2PLYP/SDD level of theory. AIM and NBO analyses are performed to investigate the nature of the Mo-W and the metal-carbonyl interaction in CpW(CO)2(m-PPh2)Mo(CO)5. It is confirmed that there is a Mo-W bond and a semi-bridging carbonyl group in the complex. The formation of the Mo-W bond accompanies the dominant charge transfer interactions: BD(1)Mo1-W2 ® BD*(1)Mo1-W2 and BD(2)Mo1-W2 ® BD*(2)Mo1-W2. The real interaction between W and the CO ligand coordinated to molybdenum explains the observed IR n(CO) band at 1876 cm-1 at room temperature and d(13CO) at 218.69 ppm at 210 K.



15033.
Proton Acceptor Abilities of Heterocyclic Compounds from the Stretching Vibrational Bands of N-H Groups of Associated Molecules

N.U. Mulloev, M. Faizieva, Z.Z. Islomov, J. Yusupova
Tajik National University, Dushanbe, Republic of Tajikistan
Keywords: гетероциклические соединения, производные пиррола, амфотерные свойства, протоноакцепторная способность, гетероатом, самоассоциация, индукционное влияние, heterocyclic compounds, pyrrole derivatives, amphoteric properties, proton acceptor ability, heteroatom, self-association, inductive effect

Abstract >>
The proton acceptor properties of some heterocyclic compounds of a pyrrole series are studied from the data on the self-association of molecules. It is shown that on passing from pyrrole to other compounds of this series a change in the vibrational frequency of the N-H group of associated molecules ν ас is observed. This change in the frequency is due to the inductive effect of the introduced structural fragments on the equilibrium electronic configuration of the N-H group.



15034.
Crystal structure of a new manganese(iii) complex with tetradentate schiff base N,N'-O-phenylenebis(4-methoxysalicylideneimine)

A. Ghaemi1, B. Keyvani1, S. Rayati2, S. Zarei1, B. Notash3
1Islamic Azad University, Saveh, Iran
2K.N. Toosi University of Technology, Tehran, Iran
3Shahid Beheshti University, G.C., Evin, Tehran 1983963113, Iran
Keywords: synthesis, tetradentate Schiff base ligand, Mn(III), crystal structure, N,N'-O-phenylenebis(4-methoxysalicylideneimine), X-ray diffraction analysis

Abstract >>
A new manganese(III) complex [Mn(L)(NCS)] (1) is synthesized from the Schiff base ligand N,N¢- O -phenylenebis(4-methoxysalicylideneimine) (H2L: derived from the condensation of 4-methoxy salicylaldehyde with O -phenylene-diamine) with Mn(NO3)2×4H2O and KSCN in a methanol/water solvent mixture. This complex is characterized by elemental analysis, FT-IR and single crystal X-ray diffraction. It crystallizes in a monoclinic system, with space group P 21/ c and four molecules in the unit cell ( Z = 4). The crystal structure shows [Mn(L)(NCS)] units joined together by the Mn⋯S secondary bonding interaction (SBI) to form infinite zigzag chain structures.



15035.
Crystal structures and luminescence properties of a one-dimensional cadmium coordination polymer derived from a flexible bis(IMIDAZOLE) ligand

X. Zhang, Y.G. Liu, G.H. Cui
Hebei United University, Tangshan, Hebei Province, P. R. China
Keywords: Cd(II) complex, crystal structure, luminescence property

Abstract >>
A new Cd(II) coordination polymer, namely [Cd(pbmb)(mip)] n (pbmb = 1,1¢-(1,3-propane)bis-(2-methylbenzimidazole), H2mip = 5-methylisophthalic acid), is hydrothermally synthesized and characterized by elemental analyses, infrared spectroscopy and single crystal X-ray diffraction analyses. It crystallizes in the triclinic space group P , a = 0.2883(11), b = 11.3409(12), c = 13.2519(14) Å, a = 69.6950(10)°, b = 73.5850(10)°, g = 63.8100(10)°, V = 1285.8(2) Å3, Z = 2, C28H28CdN4O5, Mr = 612.94, Dc = 1.583 g/cm3, m = 0.896 mm-1. In the complex, adjacent dinuclear units [Cd2(pbmb)2] are bridged by mip2- ligands in the m2-h2, h1 coordination modes to construct 1D ladder-like chains which are additionally assembled into a 2D supramolecular network via C-H⋯p interactions. Moreover, the luminescence properties of the complex are described.



15036.
A new Cd(II) coordination polymer constructed by a flexible carboxylate ligand

X.-M. Yuan1, D. Sun1, D.-P. Li2, H.-J. Xu2
1Nanjing Forestry University, Nanjing 210037, P. R. China
2Nanchang University, Nanchang 330031, P. R. China
Keywords: Cd(II) complex, coordination polymer, disulfide ligand

Abstract >>
A new two-dimensional Cd(II) coordination polymer, [Cd(dtb)(CH3OH)] n (H2DTNB = 5,5'-dithiobis(2-nitrobenzoic acid), has been synthesized by solvothermal method, and characterized by elemental analysis, IR and single-crystal X-ray diffraction analysis. The complex crystallizes in the orthorhombic Pbca space group, with a = 15.1365(19), b = 7.6198(10), c = 31.761(4) Å, b = 90°, V = 3663.2(8) Å3, Z = 8, Mr = 538.77, D c = 1.954 g/cm3 and F (000) = 2128. The final R = 0.040 and wR = 0.0866 for 3603 observed reflections with I > 2s( I ). In the complex, the Cd(II) ion is coordinated with six oxygen atoms from four carboxylate groups of distinct DTNB ligands and one methanol molecule. The adjacent Cd centers are interconnected by the flexible carboxylate ligand to form a two-dimensional (2D) structure.



15037.
An EPR Study of a Germanium-Vacancy Defect in Diamond

V.A. Nadolinny1, A.Yu. Komarovskikh1,2, Yu.N. Pal`yanov2,3, I.N. Kupriyanov2,3, Yu.M. Borzdov2,3, M.I. Rakhmanova1,2, O.P. Yur'eva1, S.L. Veber3,4
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
3Novosibirsk National Research State University, Novosibirsk, Russia
4Institute "International Tomography Center", Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: алмаз, электронный парамагнитный резонанс, люминесценция, дефект, германий, diamond, EPR, luminescence, defect, germanium

Abstract >>
EPR and luminescence methods are used to study diamonds synthesized in the Mg0.9-Ge0.1-C system at high pressures and temperatures (HPHT). In the EPR spectra of the Ge doped samples, along with an impurity nitrogen atom (Р1 center) and a silicon-vacancy defect SiV0 (KUL1 center) a new paramagnetic center GeV with the spin S = 1 and D 3 d symmetry is detected. The studies performed show that this center has the structure of a double half-vacancy in the center of which there is a germanium atom. The observed GeV center is in the neutral charge state and is responsiblefor the 602 nm systems in the photoluminescence spectra.



15038.
A Family of Crystal Structures with [Pb3(OH)4Co(NO2)3]2+ Cations

S.P. Khranenko1, N.V. Kuratieva1,2, S.A. Gromilov1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: свинец, кобальт, комплекс, рентгеноструктурный анализ, рентгенофазовый анализ, кристаллохимия, lead, cobalt, complex, single crystal X-ray diffraction study, powder X-ray diffraction study, crystal chemistry

Abstract >>
The structure of two crystalline modifications of [Pb3(OH)4Co(NO2)3](NO2)2 containing tetrahedral [Pb3(OH)4Co(NO2)3]2+ complex cations is studied. Three lead atoms and one cobalt atom are located in the vertices of a distorted tetrahedron with the edges of 3.39-3.92 Å. The distances from the metal atoms to the oxygen atoms belonging to m3 bridging hydroxo groups are within 1.910-1.956 Å for Co-O and 2.340-2.439 Å for Pb-O. The packing motifs of the crystal structures are analyzed.



15039.
Structure and Thermal Properties of Pyridineplatinum(IV) Trimethyl pivaloyl trifluoroacetonate

S.I. Dorovskikh1,2, D.A. Piryazev1,2, I.A. Baidina1, G.I. Zharkova1, N.B. Morozova1
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: платина(IV), b-дикетон, рентгеноструктурный анализ, термогравиметрия, platinum(IV), b-diketone, X-ray crystallographic analysis, thermogravimetry

Abstract >>
The structure of (CH3)3Pt(ptac)Py (ptac = (CH3)3C(O)CHC(O)CF3) is determined by single crystal X-ray diffraction at a temperature of 150 K. The crystallographic data are: space group P 21/ c , a = 8.5513(2) Å, b = 16.1089(3) Å, c = 14,0877(3) Å, b = 107.4060(10)°, V = 1851.75(7) Å3, Z = 4, R = 0.0365. The structure is of the molecular type; the coordination environment of platinum in the molecule is distorted octahedral. The average Pt-O and Pt-CMe distances are 2.149(1) Å and 2.029(5) Å respectively, Pt-N 2.179(2) Å; the chelate angle O-Pt-O = 89.77(8)°. By thermogravimetry the thermal properties of (CH3)3Pt(ptac)Py are studied in the condensed phase.



15040.
Structure of a Coordination Polymer Based on the Bioctahedral [Re12CS14(SO2)3(CN)6]6- Cluster Anion and Ammine Complexes of Ni2+

Ya.M. Gaifulin1, A.I. Smolentsev1,2, Yu.V. Mironov1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: синтез, рений, биоктаэдрический кластерный комплекс, координационный полимер, кристаллическая структура, synthesis, rhenium, bioctahedral cluster, coordination polymer, crystal structure

Abstract >>
The first coordination polymer containing a [Re12CS14(SO2)3(CN)6]6- cluster anion is obtained and structurally characterized. The [{Ni(NH3)4}3´{Re12CS14(m-SO2)3(CN)6}]×14H2O compound (1) is obtained by the reaction of NiCl2×6H2O and K6[Re12CS14(m-SO2)3(CN)6] in a mixture of NH3/H2O and CH3CN. The compound crystallizes in the triclinic space group P -1 with the unit cell parameters: a = 13.1633(4) Å, b = 14.0464(4) Å, c = 20.7198(7) Å, a = 73.660(1)°, b = 83.101(1)°, g = 65.102(1)°, V = 3334.6(2) Å3, Z = 2, d calc = 3.661 g/cm3. The crystal structure is composed of linear polymeric chains located parallel to the b axis and solvate H2O molecules bound by hydrogen bonds.




Articles 15001 - 15040 of 31208
First | Prev. | 374 375 376 377 378 | Next | Last | All