Crystallography Open Database

Information card for entry 2242836

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Structure parameters

Chemical name	Bis(4-benzoylpyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) methanol monosolvate
Formula	C29 H30 N4 Ni O5 S2
Calculated formula	C29 H30 N4 Ni O5 S2
SMILES	[Ni](N=C=S)(N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)([n]1ccc(cc1)C(=O)c1ccccc1)([OH]C)[OH]C.OC
Title of publication	Crystal structure of bis(4-benzoylpyridine-κ<i>N</i>)bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) methanol monosolvate
Authors of publication	Wellm, Carsten; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	2
Pages of publication	299 - 303
a	12.0588 ± 0.0006 Å
b	7.5515 ± 0.0003 Å
c	33.0408 ± 0.0016 Å
α	90°
β	94.021 ± 0.004°
γ	90°
Cell volume	3001.4 ± 0.2 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	0.0522
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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.	2242836.cif 2242836.hkl
213442	2019-02-02	cif/ hkl/ Adding structures of 2242836 via cif-deposit CGI script.	2242836.cif 2242836.hkl