Crystallography Open Database

Information card for entry 7240017

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Structure parameters

Formula	C16 H22 N4 Ni O2 S2
Calculated formula	C16 H22 N4 Ni O2 S2
Title of publication	New isomeric Ni(NCS)2 coordination compounds: crystal structures, magnetic properties as well as ex situ and in situ investigations on their synthesis and transition behaviour
Authors of publication	Wellm, Carsten; Neumann, Tristan; Ceglarska, Magdalena; Gallo, Gianpiero; Rams, Michał; Dinnebier, Robert E.; Nather, Christian
Journal of publication	CrystEngComm
Year of publication	2020
a	9.1142 ± 0.0005 Å
b	14.0364 ± 0.0006 Å
c	7.8828 ± 0.0004 Å
α	90°
β	100.883 ± 0.004°
γ	90°
Cell volume	990.31 ± 0.09 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1566
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240017.cif
248722	2020-03-04	cif/ Adding structures of 7240017, 7240018, 7240019, 7240020 via cif-deposit CGI script.	7240017.cif