Crystallography Open Database

Information card for entry 1517709

Preview

Coordinates	1517709.cif

Structure parameters

Formula	C26 H20 Ni P S10
Calculated formula	C26 H20 Ni P S10
SMILES	C1(=S)SC2=C(S1)S[Ni]1(S2)SC2=C(S1)SC(=S)S2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)CC
Title of publication	Magnetic dimer and tetramer based on dmit - Preparation, crystal structures, physicochemical characterization and magnetic properties
Authors of publication	Lutong Jin; Xitao Liu; Xinqiang Wang; Luning Wang; Guanghui Zhang; Luyi Zhu, Dong Xu
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	68 - 76
a	17.128 ± 0.0005 Å
b	10.0072 ± 0.0003 Å
c	22.2536 ± 0.0007 Å
α	90°
β	124.472 ± 0.002°
γ	90°
Cell volume	3144.55 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1184
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517709.cif
123765	2014-09-12	cif/ Adding structures of 1517709 via cif-deposit CGI script.	1517709.cif