Crystallography Open Database

Information card for entry 4336056

Preview

Coordinates	4336056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Fe N6 S2
Calculated formula	C10 H12 Fe N6 S2
Title of publication	First Row Transition Metal(II) Thiocyanate Complexes, and Formation of 1-, 2-, and 3-Dimensional Extended Network Structures of M(NCS)2(Solvent)2 (M = Cr, Mn, Co) Composition
Authors of publication	Endrit Shurdha; Curtis E. Moore; Arnold L. Rheingold; Saul H. Lapidus; Peter W. Stephens; Atta M. Arif; Joel S. Miller
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10583 - 10594
a	10.7457 ± 0.0007 Å
b	10.7457 ± 0.0007 Å
c	14.4185 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1664.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
179463 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/60.	4336056.cif
102026	2014-02-19	cif/ Adding structures of 4336056 via cif-deposit CGI script.	4336056.cif