Crystallography Open Database

Information card for entry 7052887

Preview

Coordinates	7052887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H56 Fe Mo6 N2 O19
Calculated formula	C30 H56 Fe Mo6 N2 O19
SMILES	[Mo]1234([O]5678[Mo]9%10(O1)(=O)O[Mo]1%115(=O)O[Mo]6(O2)(O[Mo]7(O3)(O9)(O1)=O)(=O)O[Mo]8(O4)(O%10)(O%11)=O)=O.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)C[N+](C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Charge-transfer salts based on Lindqvist and Keggin polyoxoanion acceptors and ferrocenyl cationic donors
Authors of publication	Xiong, Jun; Niu, Yujuan; Xu, Haisheng; Cao, Guolei; Liu, Bin; Hu, Huaiming; Xue, Ganglin
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	5
Pages of publication	1224
a	13.912 ± 0.004 Å
b	31.687 ± 0.009 Å
c	15.107 ± 0.004 Å
α	90°
β	94.072 ± 0.004°
γ	90°
Cell volume	6643 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.13
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2007
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
180082 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28.	7052887.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052887.cif
56055	2012-05-08	cif/ Adding structures of 7052887, 7052888, 7052889, 7052890 via cif-deposit CGI script.	7052887.cif