Crystallography Open Database

Information card for entry 4307764

Preview

Coordinates	4307764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 B Fe N12 O
Calculated formula	C44 H60 B Fe N12 O
SMILES	[BH]12n3c4c(c[n]3[Fe](C#N)(C#N)(C#N)([n]3cc5ccccc5n13)[n]1cc3ccccc3n21)cccc4.CCCC[N+](CCCC)(CCCC)CCCC.CC#N.CC#N.O
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	12.003 ± 0.003 Å
b	13.907 ± 0.003 Å
c	16.065 ± 0.004 Å
α	95.431 ± 0.005°
β	109.997 ± 0.004°
γ	106.291 ± 0.004°
Cell volume	2364.2 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4307764.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307764.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307764.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307764.cif