Crystallography Open Database

Information card for entry 7205074

7205073 << 7205074 >> 7205075

Preview

Coordinates	7205074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H92 Cu5 Mo10 N32 O70 P4
Calculated formula	C48 H92 Cu5 Mo10 N32 O70 P4
SMILES	c1c[n]2c(c3[nH]cc[n]3[Cu]32([n]2c([nH]cc2)c2[n]3cc[nH]2)[O]=[Mo]234([O]5P6([O]7[Mo]89(O[Mo]([O]3P(=O)([O]3[Mo]7(O[Mo]53(O2)(=O)=O)(O8)(=O)=O)O9)(O4)(=O)(O6)=O)(=O)=O)=[O][Cu]2([n]3c([nH]cc3)c3[n]2cc[nH]3)([OH2])[OH2])=O)[nH]1.c1c[nH]c2c3[n](cc[nH]3)[Cu]3([n]12)[n]1c(c2[n]3cc[nH]2)[nH]cc1.O.O.O.O.O.O.O.O.O.O.c1c[n]2c(c3[nH]cc[n]3[Cu]32([n]2c(c4[n]3cc[nH]4)[nH]cc2)[O]=[Mo]234([O]5P6([O]7[Mo]89(O[Mo]([O]3P(=O)([O]3[Mo]7(O[Mo]53(O2)(=O)=O)(O8)(=O)=O)O9)(O4)(=O)(O6)=O)(=O)=O)=[O][Cu]2([n]3c([nH]cc3)c3[n]2cc[nH]3)([OH2])[OH2])=O)[nH]1.O.O.O.O.O.O.O.O.O.O
Title of publication	Inorganic‒organic hybrids constructed from heteropolymolybdate anions and copper‒organic fragments: syntheses, structures and properties
Authors of publication	Jin, Hai-Juan; Zhou, Bai-Bin; Yu, Yang; Zhao, Zhi-Feng; Su, Zhan-Hua
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	2
Pages of publication	585
a	11.9385 ± 0.0004 Å
b	12.8328 ± 0.0004 Å
c	19.2691 ± 0.0006 Å
α	78.616 ± 0.001°
β	77.813 ± 0.001°
γ	71.08°
Cell volume	2703.01 ± 0.15 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180381 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/50.	7205074.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7205074.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7205074.cif
14544	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7205073, 7205074, 7205075, 7205076 via cif-deposit CGI script.	7205074.cif