Crystallography Open Database

Information card for entry 4307158

Preview

Coordinates	4307158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H82 B Fe3 Mo N11 S4
Calculated formula	C44 H76 B Fe3 Mo N11 S4
SMILES	[Mo]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]4%12)([S]5%10)(C#N)[S]%11%13)([S]39)C#N)C#N)[n]1n(ccc1)[BH](n1[n]6ccc1)n1[n]7ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Stabilization of Reduced Molybdenum-Iron-Sulfur Single- and Double-Cubane Clusters by Cyanide Ligation
Authors of publication	Russell P. Pesavento; Curtis P. Berlinguette; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	510 - 516
a	11.1891 ± 0.0015 Å
b	40.21 ± 0.005 Å
c	12.596 ± 0.003 Å
α	90°
β	97.934 ± 0.008°
γ	90°
Cell volume	5612.9 ± 1.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179109 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/71.	4307158.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307158.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307158.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307158.cif