Crystallography Open Database

Information card for entry 2242309

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Structure parameters

Chemical name	Tetrakis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) monohydrate
Formula	C26 H26 Co N10 O S6
Calculated formula	C26 H26 Co N10 O S6
SMILES	[Co](N=C=S)(N=C=S)([n]1ccc(cc1)C(=S)N)([n]1ccc(cc1)C(=S)N)([n]1ccc(cc1)C(=S)N)[n]1ccc(cc1)C(=S)N.O
Title of publication	Crystal structures of tetrakis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) monohydrate and bis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)zinc(II)
Authors of publication	Neumann, Tristan; Jess, Inke; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	2
Pages of publication	141 - 146
a	10.9256 ± 0.0002 Å
b	12.9595 ± 0.0006 Å
c	24.1116 ± 0.0006 Å
α	90°
β	100.763 ± 0.002°
γ	90°
Cell volume	3353.91 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.045
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242309.cif 2242309.hkl
205163	2018-01-13	cif/ hkl/ Adding structures of 2242309, 2242310 via cif-deposit CGI script.	2242309.cif 2242309.hkl