(Acetato-κO)(2-acetylpyridine 4-methylthiosemicarbazonato-κ3N,N′,S)copper(II) monohydrate

Nfor, Emmanuel N.; You, Xiao‐Zeng; Liu, Wei; Iniama, Grace E.

doi:10.1107/s1600536806002364

Cited by 6 publications

(4 citation statements)

References 9 publications

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“…In addition, the results of bond valence calculations could be used to further validate the newly refined structure. , V T (2.57 vu) and V M (2.68 vu) of Mg 0.268 Al 2.577 O 3.733 N 0.267 are about 5% lower than the formal valences of cations in tetrahedral sites (2.73 vu) and octahedral sites (2.77 vu), which shows agreement with the results of other spinel-type crystals . As shown in Table , GII of Mg 0.268 Al 2.577 O 3.733 N 0.267 (0.10) is lower than 0.2.…”

Section: Resultssupporting

confidence: 80%

Chemical Composition, Crystal Structure, and Their Relationships with the Intrinsic Properties of Spinel-Type Crystals Based on Bond Valences

et al. 2014

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Spinel-type crystals may possess complex and versatile chemical composition and crystal structure, which leads to difficulty in constructing relationships among the chemical composition, crystal structure, and intrinsic properties. In this work, we develop new empirical methods based on bond valences to estimate the intrinsic properties, namely, compressibility and thermal expansion of complex spinel-type crystals. The composition-weighted average of bond force constants in tetrahedral and octahedral coordination polyhedra is derived as a function of the composition-weighted average of bond valences, which can be calculated according to the experimental chemical composition and crystal structural parameters. We discuss the coupled effects of tetrahedral and octahedral frameworks on the aforementioned intrinsic properties. The bulk modulus could be quantitatively calculated from the composition-weighted average of bond force constants in tetrahedral and octahedral coordination polyhedra. In contrast, a quantitative estimation of the thermal expansion coefficient could be obtained from the composition-weighted average of bond force constants in octahedral coordination polyhedra. These empirical methods have been validated by the results obtained for a new complex quaternary spinel-type oxynitride Mg0.268Al2.577O3.733N0.267 as well as MgAl2O4 and Al2.85O3.45N0.55 from the literature. Further, these empirical methods have the potential to be extensively applied in other types of complex crystals.

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Section: Resultssupporting

confidence: 80%

Chemical Composition, Crystal Structure, and Their Relationships with the Intrinsic Properties of Spinel-Type Crystals Based on Bond Valences

et al. 2014

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“…Using the bond valence model, we can have access to information such as the oxidation state, bond length, and coordination number. 39,40 Thus, the sum of bond valences for Cu1−N1 (0.425 v.u. ), Cu1−N1 i (0.425 v.u.)…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Considering the base of the nonregular octahedron formed by the oxygen atoms from the carboxylate group, the angle formed by those oxygens are 53.72(18)° and 126.28(18)°, which is a far from idealized 90° angle expected from a regular octahedron. Using the bond valence model, we can have access to information such as the oxidation state, bond length, and coordination number. , Thus, the sum of bond valences for Cu1–N1 (0.425 v.u. ), Cu1–N1 i (0.425 v.u.)…”

Section: Resultsmentioning

confidence: 99%

Influence of the Metal Ion on the Topology and Interpenetration of Pyridylvinyl(benzoate) Based Metal–Organic Frameworks

Dezotti

Ribeiro

Pirota

et al. 2019

Crystal Growth & Design

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A family of four M(II)-metal–organic frameworks of general formula {[M x (pvb)2x ]·y(dmf)} n (M = Cu, 1; M = Co, 2; M = Ni, 3; M = Mn, 4), based on the bis{4-[2-(4-pyridyl)ethenyl]} benzoic acid (Hpvb) ligand, were obtained. 1 exhibits a 5-fold interpenetrated lvt framework, 2 and 3 a 7-fold interpenetrating dia framework, and 4 a 2-fold interpenetrated dmc framework. Magnetic properties of 1–4 have been investigated. 1 was analyzed by a Curie–Weiss model, while 2 and 3 where analyzed by a zero-field splitting model due to the very long metal–metal distances, which results in very weak antiferromagnetic interactions. The coupling pathway in 4 was done by carboxylate bridges instead of the pvb pathway, affording a short metal–metal separation that was analyzed by a isotropic Heisenberg spin Hamiltonian for a linear trinuclear Mn(II) cluster. The different metal coordination modes and geometries, along with template effects induced by the solvent, play an important role in the formation of distinctive structural topologies.

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“…A typical example of the use of bond valences for checking a structure determination can be found in a recent paper by Nfor et al( 176 ) who used bond valences to check the coordination of O 2− , S 2− and N 3− to Cu 2+ in (acetato-κO)(2-acetylpyridine 4-methylthiosemicarbazonato-κ 3 - N,N′,S )copper(II) monohydrate. This paper, which illustrates that the model can be used with metal-organic complexes, describes the use of the valence sum rule in detail and shows that the sum of the bond valences around the Cu 2+ ion is equal to 1.94 vu, a value that is satisfactorily close to the expected value of 2.00 vu.…”

Section: Structure Validationmentioning

confidence: 99%

Recent Developments in the Methods and Applications of the Bond Valence Model

2009

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(Acetato-κO)(2-acetylpyridine 4-methylthiosemicarbazonato-κ³N,N′,S)copper(II) monohydrate

Abstract: Key indicatorsSingle-crystal X-ray study T = 293 K Mean (C-C) = 0.005 Å R factor = 0.040 wR factor = 0.102 Data-to-parameter ratio = 15.1For details of how these key indicators were automatically derived from the article, see

Cited by 6 publications

References 9 publications

Chemical Composition, Crystal Structure, and Their Relationships with the Intrinsic Properties of Spinel-Type Crystals Based on Bond Valences

Chemical Composition, Crystal Structure, and Their Relationships with the Intrinsic Properties of Spinel-Type Crystals Based on Bond Valences

Influence of the Metal Ion on the Topology and Interpenetration of Pyridylvinyl(benzoate) Based Metal–Organic Frameworks

Recent Developments in the Methods and Applications of the Bond Valence Model

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