Crystallography Open Database

Information card for entry 4336694

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Structure parameters

Formula	C46 H54 Co2 N10 S4
Calculated formula	C46 H54 Co2 N10 S4
SMILES	C(=N[Co]1(SC#[N][Co](N=C=S)(SC#[N]1)([n]1ccc(cc1)CC)([n]1ccc(cc1)CC)[n]1ccc(cc1)CC)([n]1ccc(cc1)CC)([n]1ccc(cc1)CC)[n]1ccc(cc1)CC)=S
Title of publication	Structural and Magnetic Studies of a New Co(II) Thiocyanato Coordination Polymer Showing Slow Magnetic Relaxations and a Metamagnetic Transition
Authors of publication	Susanne Wöhlert; Tomasz Fic; Zbigniew Tomkowicz; Stefan G. Ebbinghaus; Michał Rams; Wolfgang Haase; Christian Näther
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12947 - 12957
a	15.5182 ± 0.0009 Å
b	11.4066 ± 0.0004 Å
c	27.9992 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4956.1 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.085
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336694.cif
179469	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/66.	4336694.cif
102710	2014-02-22	cif/ Adding structures of 4336694 via cif-deposit CGI script.	4336694.cif