Crystallography Open Database

Information card for entry 2203489

2203488 << 2203489 >> 2203490

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Structure parameters

Chemical name	Bis(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^N,N')(isothiocyanato- κN)(methanol)nickel(II) chloride
Formula	C14 H16 Cl N9 Ni O S5
Calculated formula	C14 H16 Cl N9 Ni O S5
SMILES	[Ni]12([OH]C)([n]3c(scc3c3[n]1c(sc3)N)N)([n]1c(scc1c1[n]2c(sc1)N)N)N=C=S.[Cl-]
Title of publication	Bis(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')(isothiocyanato-κ<i>N</i>)(methanol)nickel(II) chloride
Authors of publication	Liu, Jia-Geng; Xu, Duan-Jun
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	4
Pages of publication	m403 - m405
a	8.6493 ± 0.0017 Å
b	32.089 ± 0.006 Å
c	8.3107 ± 0.0017 Å
α	90°
β	101.42 ± 0.03°
γ	90°
Cell volume	2260.9 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.071
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	0.849
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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