Crystallography Open Database

Information card for entry 2311491

Preview

Coordinates	2311491.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(pyridine-4-carbothioamide-κ<i>N</i>^1^)bis(thiocyanato-κ<i>N</i>)cobalt(II) methanol monosolvate
Formula	C27 H28 Co N10 O S6
Calculated formula	C27 H28 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.OC
Title of publication	Crystal structure of bis-(pyridine-4-carbo-thio-amide-κ<i>N</i><sup>1</sup>)bis-(thio-cyanato-κ<i>N</i>)cobalt(II) methanol monosolvate.
Authors of publication	Neumann, Tristan; Jess, Inke; Näther, Christian
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1786 - 1789
a	9.3136 ± 0.0003 Å
b	12.4532 ± 0.0005 Å
c	16.1799 ± 0.0006 Å
α	70.584 ± 0.003°
β	89.453 ± 0.003°
γ	74.996 ± 0.003°
Cell volume	1703.51 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0398
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0795
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	No

Version history

Revision	Date	Message	Files
245927 (current)	2019-12-25	cif/ Adding structures of 2311491 via cif-deposit CGI script.	2311491.cif