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Crystal structure and phase transition mechanisms in CsFe2F6 / M. S. Molokeev [et al.] // J. Solid State Chem. - 2013. - Vol. 200. - P. 157-164DOI 10.1016/j.jssc.2013.01.038
Аннотация: For the first time, structural phase transitions induced by the temperature were found in AxMxIIM(1−x)IIIF3 fluorides with the defect pyrochlore structure (Fdm, Z=8). The room temperature structure of CsFe2F6 was determined using X-ray powder diffraction technique. This phase was found to be ordered with the Pnma space group. The study of the temperature stability of orthorhombic structure by differential scanning calorimeter between 100 K and 700 K has shown a succession of phase transitions. The Pnma (Z=4)→Imma (Z=4)→I41/amd (Z=4)→Fdm (Z=8) structural sequence was proposed to occur within a rather narrow temperature range 500–560 K. The mechanism of structural transition has been mainly associated with the rotation of (MF6) octahedra and small displacements of some Fe atoms. This assumption is in good agreement with the low experimental entropy value, which is characteristic for displacive transformations.

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Держатели документа:
Siberian Dept RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
State Agrarian Univ, Inst Energet & Management Energet Sources, Krasnoyarsk 660049, Russia
Siberian Fed Univ, Inst Phys Engn & Radioelect, Krasnoyarsk 660074, Russia
Univ Bordeaux, CNRS, ICMCB, F-33608 Pessac, France

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Bogdanov, E. V.; Богданов, Евгений Витальевич; Misyul, S. V.; Мисюль, Сергей Валентинович; Tressaud, A.; Flerov, I. N.; Флёров, Игорь Николаевич
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    Crystal structure and magnetic properties of Mn substituted ludwigite Co3O2BO3 / Yu. V. Knyazev [et al.] // J. Magn. Magn. Mater. - 2012. - Vol. 324, Is. 6. - P. 923-927, DOI 10.1016/j.jmmm.2011.07.044. - Cited References: 15. - The study was supported by the Russian Foundation for Basic Research (Project no. 09-02-00171-a), the Federal Agency for Science and Innovation (Rosnauka) (Project no. MK-5632.2010.2), the Physical Division of the Russian Academy of Science, the program "Strongly Correlated Electrons", Project 2.3.1. . - ISSN 0304-8853
   Перевод заглавия: Кристаллическая структура и магнитные свойства Mn-замещенного людвигита Co3O2BO3

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
BOND VALENT SUMS
   COORDINATION CHEMISTRY
   OXIDATION -STATE
   O BONDS
   COMPLEXES
   MANGANESE
   COBALT
Кл.слова (ненормированные):
Transition metal oxyborate -- Distinct crystallographic position -- Spin glass magnetic ordering
Аннотация: The needle shape single crystals Co3−x MnxO2BO3 with ludwigite structure have been prepared. According to the X-ray diffraction data the preferable character of distinct crystallographic positions occupation by Mn ions is established. Magnetization field and temperature dependencies are measured. Paramagnetic Curie temperature value Θ=−100 K points out the predominance of antiferromagnetic interactions. Spin-glass magnetic ordering takes the onset at TN=41 K. The crystallographic and magnetic properties of Co3O2BO3:Mn are compared with the same for the isostructural analogs Co3O2BO3 and CoO2BO3:Fe.

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Доп.точки доступа:
Knyazev, Yu.V.; Князев, Юрий Владимирович; Ivanova, N. B.; Иванова, Наталья Борисовна; Kazak, N. V.; Казак, Наталья Валерьевна; Platunov, M. S.; Платунов, Михаил Сергеевич; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Yurkin, G. Yu.; Юркин, Глеб Юрьевич
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Astakhov, A. M.
Crystal and molecular structure of 1-phenyl-2-nitroguanidine / A. M. Astakhov, A. D. Vasiliev, V. A. Revenko // J. Struct. Chem. - 2012. - Vol. 53, Is. 5. - P. 1013-1016, DOI 10.1134/S0022476612050265. - Cited References: 12 . - ISSN 0022-4766

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical

Кл.слова (ненормированные):
nitrimines -- nitroguanidine -- single crystal X-ray diffraction study -- molecular structure
Аннотация: The molecular structure of 1-phenyl-2-nitroguanidine is nonplanar, but contains two almost planar fragments: nitroguanyl and phenyl groups. Unlike previously studied nitroguanidines, in 1-phenyl-2-nitroguanidine, the nitro group is turned to the secondary amino group. However, the structural parameters of the nitroguanyl group are little different from those of nitroguanidine and its alkyl derivatives. In the benzene ring, the symmetry in the geometric parameters is not observed, which is explained by the intermolecular interaction with the neighboring molecule.

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Публикация на русском языке Астахов А. М. Кристаллическая и молекулярная структура 1-фенил-2-нитрогуанидина [Текст] / А. М. Астахов, А. Д. Васильев, В. А. Ревенко // Журн. структ. химии. - 2012. - Т. 53 № 5. - С. 1031-1034

Доп.точки доступа:
Vasiliev, A. D.; Васильев, Александр Дмитриевич; Revenko, V. A.; Ревенко В.А.
}
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    Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite / V. V. Atuchin [et al.] // J. Solid State Chem. - 2012. - Vol. 187. - P. 159-164, DOI 10.1016/j.jssc.2011.12.037. - Cited References: 50. - This study is partly supported by SB RAS Project No. 34. ZSL acknowledges the funding support of No. 91022036, 11174297, 2010CB630701, and 2011CB922204 in China. Authors also wish to thank V. D. Fokina for microcaloric measurements. . - ISSN 0022-4596
   Перевод заглавия: Исследование анионного упорядочения, оптических свойств и электронной структуры в эльпасолите K3WO3F3

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical + Chemical modification + Electronic structure + Optical properties + Potassium + Structure (composition)
Рубрики:
PHASE-TRANSITIONS
   CRYSTAL-GROWTH
   FERROELECTRIC K3WO3F3
   SOLID-STATE
   OXYFLUORIDE
   FLUORIDE
   POLAR
   CS
   (NH4)(3)MOO3F3
   APPROXIMATION
   Anion ordering
   Chemical routes
   Elpasolite
   First-priciples calculation
   Forbidden band
   Low temperatures
   Non-linear optical coefficients
   Nonlinear optical crystal
   Optical transparency
   Oxyfluorotungstate
   Room temperature
Кл.слова (ненормированные):
Oxyfluorotungstate -- Structure -- Nonlinear optical crystals -- Electronic and optical properties -- First-principles calculations
Аннотация: Room-temperature modification of potassium oxyfluorotungstate, G(2)-K3WO3F3, has been prepared by low-temperature chemical route and single crystal growth. Wide optical transparency range of 0.3-9.4 mu m and forbidden band gap E-g=4.32 eV have been obtained for G(2)-K3WO3F3 crystal. Meanwhile, its electronic structure has been calculated with the first-principles calculations. The good agreement between the theorectical and experimental results have been achieved. Furthermore, G(2)-K3WO3F3 is predicted to possess the relatively large nonlinear optical coefficients. (C) 2012 Elsevier Inc. All rights reserved.

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Держатели документа:
[Lin, Z. S.] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China
[Atuchin, V. V.] SB RAS, Lab Opt Mat & Struct, Inst Semicond Phys, Novosibirsk 630090, Russia
[Isaenko, L. I.
Yelisseyev, A. P.
Zhurkov, S. A.] SB RAS, Lab Crystal Growth, Inst Geol & Mineral, Novosibirsk 630090, Russia
[Kesler, V. G.] Russian Acad Sci, Inst Semicond Phys, Lab Phys Principles Integrated Microelect, Novosibirsk 630090, Russia
[Molokeev, M. S.] SB RAS, Lab Crystal Phys, Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Lin, Z. S.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yelisseyev, A. P.; Zhurkov, S. A.
}
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Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature / P. V. Avramov [et al.] // J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P. 2003-2008, DOI 10.1021/jz300625t. - Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.). . - ISSN 1948-7185

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Atomic, Molecular & Chemical + Boron nitride + Density functional theory + Electronic structure + Fluorine + Graphene + Orbital calculations + Quantum chemistry + Silicon carbide
Рубрики:
MOLECULAR-ORBITAL METHOD
   WALLED CARBON NANOTUBES
   GRAPHENE NANORIBBONS
   ELECTRONIC-STRUCTURE
   OPTICAL-TRANSITIONS
   SOLIDS
   BOND
   Aromatic rings
   Conical surfaces
   Finite length
   Fragment molecular orbital methods
   Graphene nanoribbons
   Intrinsic curvature
   Nanoribbons
   Out-of-plane
   Structural stress
Кл.слова (ненормированные):
zigzag nanoribbons -- hexagonal atomic lattices -- fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Ohtomo, Manabu
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan
[Sorokin, Pavel B.] Technol Inst Superhard & Novel Carbon Mat, Troitsk 142190, Moscow Region, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.; Sorokin, P. B.; Sakai, S.; Entani, S.; Ohtomo, M.; Matsumoto, Y.; Naramoto, H.
}
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Aver'yanov, E. M.
Mean polarizability of molecules and anisotropy of the Lorentz tensor upon a nematic-smectic a phase transition: Their behavior in a homologous series / E.M. Aver'yanov // Russ. J. Phys. Chem. A. - 2012. - Vol. 86, Is. 5. - P. 720-728, DOI 10.1134/S0036024412050044. - Cited References: 37 . - ISSN 0036-0244

РУБ Chemistry, Physical + Anisotropy + Molecules + Phase transitions + Tensors
Рубрики:
CHOLESTERIC LIQUID-CRYSTALS
   REFRACTIVE-INDEX DATA
   A PHASE
   MESOMORPHIC PROPERTIES
   ORIENTATIONAL ORDER
   OPTICAL ANISOTROPY
   LOCAL-FIELD
   POLYMORPHISM
   TEMPERATURE
   A-monotone
   Alkyl chain
   Experimental values
   Homologous series
   Homologues
   Limiting values
   Lorentz
   Mesophases
   Molecular core
   Molecular polarizabilities
   Nematic
   Orientational order parameters
   Polarizabilities
   Polarizability density
   Quadratic dependence
   A-monotone
   Smectic
   Smectic phase
   Smectic phasis
   Smectic-A phasis
Кл.слова (ненормированные):
molecular polarizability -- anisotropy -- phase transition -- nematic -- smectic -- homologues
Аннотация: Experimental values of the mean polarizability of molecules, (gamma) over bar, and components of the Lorentz tensor, L-j, in the nematic and smectic A phases are obtained for a homologous series of n-alkyl-p-(4-ethoxybenzylideneamino)-alpha-methylcinnamates. Dependences of the (gamma) over bar and L-j values on the mesophase temperature, the orientational order parameter S of molecules, and the number n in the homologous series are revealed. The quadratic dependence of (gamma) over bar (S) in the nematic and smectic phases is established that is invariant with respect to the nematic-smectic A transition. Polarizability densities of the molecular core and the alkyl chain are found from the monotone decreasing dependence (gamma) over bar (n)/v (where v is volume per one molecule) in the smectic phase. The presence (or absence) of the odd-even alternation of L-j(n) in the nematic (smectic) phase is shown. A monotone decrease in the Lorentz tensor anisotropy L with an increase in n is revealed in the smectic phase, and limiting values L-j(n -> infinity) are determined.

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Публикация на русском языке Аверьянов, Евгений Михайлович. Изменение средней поляризуемости молекул и анизотропии тензора Лорентца при фазовом переходе нематик – смектик А и в гомологическом ряду [Текст] / Е.М. Аверьянов // Журн. физ. химии : Наука, 2012. - Т. 86 № 5. - С. 810-818

Доп.точки доступа:
Аверьянов, Евгений Михайлович
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Possibility of a 2D SiC monolayer formation on Mg(0001) and MgO(111) substrates / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2013. - Vol. 87, Is. 8. - P. 1332-1335, DOI 10.1134/S0036024413080141. - Cited References: 25 . - ISSN 0036-0244

РУБ Chemistry, Physical
Рубрики:
AB-INITIO
   THIN-FILMS
   NANOTUBES
   ENERGY
Кл.слова (ненормированные):
silicon carbide monolayer -- density functional theory
Аннотация: The geometrical characteristics of a 2D SiC monolayer on Mg(0001) and MgO(111) plates regarded as potential materials for growing two-dimensional silicon carbide were studied. The most favorable positions of the atoms of 2D SiC on the substrates were determined. In the 2D SiC/Mg(0001) system, unlike in 2D SiC/MgO(111), the deviation of the carbon atom from the silicon carbide monolayer was insignificant (0.08 ). Consequently, magnesium can be used as a substrate for growing two-dimensional silicon carbide. The use of MgO(111) is not recommended because of a significant distortion of the 2D SiC surface.

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Публикация на русском языке Возможность образования монослоя 2D SIC на подложках Mg(0001) и MgO(111). - [S. l. : s. n.]

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk, Russia
Siberian State Univ Technol, Krasnoyarsk, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович; Tolstaya, A. V.
}
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    Synthesis and molecular structure of cobalt(II) complex with 1-(1-silatranylmethyl)-1,2,4-triazole / A. D. Vasiliev [et al.] // Struct. Chem. - 2013. - Vol. 24, Is. 4. - P. 1001-1005, DOI 10.1007/s11224-012-0121-0. - Cited References: 24 . - ISSN 1040-0400
   Перевод заглавия: Синтез и молекулярная структура комплекса кобальта(II) с 1-(1-силатранилметил)-1,2,4-триазолом

РУБ Chemistry, Multidisciplinary + Chemistry, Physical + Crystallography
Рубрики:
REACTIVITY
   DERIVATIVES
   CRYSTAL
   SPECTRA
Кл.слова (ненормированные):
Complexes -- 1-(1-Silatranylmethyl)-1,2,4-triazole -- Cobalt dichloride -- X-ray diffraction
Аннотация: Reaction of cobalt chloride with 1-(1-silatranylmethyl)-1,2,4-triazole in benzene afforded complex CoCl2 center dot 2L (L = 1-(1-silatranylmethyl)-1,2,4-triazole). It was isolated as the solvate [CoCl2 center dot 2L]center dot CH2Cl2 (1) by recrystallization from dichloromethane and structurally characterized by single-crystal X-ray diffraction. It crystallizes in the monoclinic space group P2(1)/m with a = 6.798(2) E, b = 20.326(5) E, c = 11.005(3) E, and Z = 4. The cobalt atom is in slightly distorted square-planar environment, coordinated to two nitrogen atoms from two ligands and two chloride ions.

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Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
East Siberian State Academician Educ, Irkutsk 664011, Russia
Russian Acad Sci, Siberian Branch, AE Favorsky Irkutsk Inst Chem, Irkutsk 664033, Russia

Доп.точки доступа:
Vasiliev, A. D.; Васильев, Александр Дмитриевич; Zel'bst, E. A.; Soldatenko, A. S.; Bolgova, Yu.I.; Trofimova, O. M.; Voronkov, M. G.
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Golovnev, N. N.
Crystal structure of potassium 2-thiobarbiturate / N. N. Golovnev, M. S. Molokeev, M. Y. Belash // J. Struct. Chem. - 2013. - Vol. 54, Is. 3. - P. 566-570, DOI 10.1134/S0022476613030141. - Cited References: 18. - The work was supported by the grant of the President of the Russian Federation for the support of leading scientific schools of the Russian Federation (NSh-4828.2012.2) and the Federal Targeted Program "Scientific and Scientific Pedagogical Personnel of Innovative Russia, 2009-2013" (State contracts Nos. 02.740.11.0269 and 02.740.11.0629). . - ISSN 0022-4766

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
ACID
Кл.слова (ненормированные):
crystal structure -- potassium thiobarbiturate -- hydrogen bonds -- pi-pi interaction
Аннотация: The crystal and molecular structure of potassium thiobarbiturate C4H3KN2O2S (C4H4N2O2S-2-thiobarbituric acid, H(2)TBA) is determined. Crystallographic data for KHTBA are as follows: a = 11.2317(17) , b = 3.8687(6) , c = 14.557(2) , beta = 97.448(4)A degrees, V = 627.18(17) (3), space group P2/c, Z = 4. Each potassium ion is linked with four oxygen atoms and two S atoms forming a distorted octahedron. N-HaEuro broken vertical bar O and C-HaEuro broken vertical bar S hydrogen bonds form a branched three-dimensional network. The structure is also stabilized by the pi-pi interaction of heterocyclic HTBA(-) ions.

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Публикация на русском языке Головнёв, Николай Николаевич. Кристаллическая структура 2-тиобарбитурата калия / Н. Н. Головнёв // Журнал структурной химии : ФГУП "Издательство Сибирского отделения Российской акдемии наук", 2013. - Т. 54, № 3. - С. 512-516. - ISSN 0136-7463

Держатели документа:
Siberian Fed Univ, Krasnoyarsk, Russia
Russian Acad Sci, LV Kirensky Inst Phys, Siberian Div, Krasnoyarsk, Russia
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Div, Krasnoyarsk, Russia;

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Belash, M. Y.; Головнёв, Николай Николаевич
}
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10.

Vasiliev, A. D.
Crystal structure of two hydrate phases of ciprofloxacindi-um tetrachloridocobaltate(II) / A. D. Vasiliev, N. N. Golovnev // J. Struct. Chem. - 2013. - Vol. 54, Is. 3. - P. 607-612, DOI 10.1134/S0022476613030219. - Cited References: 9 . - ISSN 0022-4766

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical

Кл.слова (ненормированные):
ciprofloxacindi-um tetrachloridocobaltate(II) -- crystal structure -- hydrogen bonds -- pi-pi interaction
Аннотация: New (C17H20FN3O3)(2)[CoCl4](2)center dot 3H(2)O (I) and C17H20FN3O3[CoCl4]center dot H2O (II) compounds, where C17H18FN3O3 is ciprofloxacin (CfH), are synthesized and their crystal structures are determined. Crystallographic data for I: a = 18.441(5) , b = 9.030(3) , c = 27.551(8) , V = 4588(4) (3), space group Pca2(1), Z = 4; for II: a = 9.305(3) , b = 9.885(3) , c = 12.999(4) , alpha = 82.782(4)A degrees, beta = 72.954(4)A degrees, gamma = 89.736(4)A degrees, V = 1133(1) (3), P-1 space group, Z = 2. Both structures contain CfH (3) (2+) ion pairs bonded by the pi-pi interaction. Additionally, in the crystal of I there is a stacking interaction between the pi clouds of aromatic rings and hydrogen atoms of the cyclopropyl group linking the pairs of molecules with each other. The structure of the centrosymmetric crystal of triclinic phase II is also formed from CfH (3) (2+) ion pairs bonded by the pi-pi interaction, which, in this case, are not independent because they are related by the symmetry center. Hydrogen bonds form a branched three-dimensional network linking the CfH (3) (2+) and CoCl (4) (2-) ions and water molecules.

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Публикация на русском языке Васильев, Александр Дмитриевич. Кристаллическая структура двух гидратных фаз тетрахлоридокобальтата(ii) ципрофлоксациния / А. Д. Васильев // Журнал структурной химии : ФГУП "Издательство Сибирского отделения Российской акдемии наук", 2013. - Т. 54, № 3. - С. 553-558. - ISSN 0136-7463

Держатели документа:
Russian Acad Sci, LV Kirensky Inst Phys, Siberian Div, Krasnoyarsk, Russia
Siberian Fed Univ, Krasnoyarsk, Russia

Доп.точки доступа:
Golovnev, N. N.; Васильев, Александр Дмитриевич
}
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