Crystallography Open Database

Information card for entry 4307765

Preview

Coordinates	4307765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 B Fe N12
Calculated formula	C31 H48 B Fe N12
SMILES	[Fe]12([n]3n([B](n4[n]1ccc4)(n1[n]2ccc1)n1nccc1)ccc3)(C#N)(C#N)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Cyano-Bridged FeIII2CuII3 and FeIII4NiII4 Complexes: Syntheses, Structures, and Magnetic Properties
Authors of publication	Zhi-Guo Gu; Wei Liu; Qiao-Fang Yang; Xin-Hui Zhou; Jing-Lin Zuo; Xiao-Zeng You
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	3236 - 3244
a	14.7644 ± 0.0002 Å
b	18.0753 ± 0.0002 Å
c	26.8753 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7172.24 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179115 (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 4/30/77.	4307765.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307765.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307765.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307765.cif