Crystallography Open Database

Information card for entry 7112193

Preview

Coordinates	7112193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Fe N4 S2
Calculated formula	C8 H6 Fe N4 S2
Title of publication	Layered structures and nanosheets of pyrimidinethiolate coordination polymers
Authors of publication	P. J. Beldon; S. Tominaka; P. Singh; T. Saha Dasgupta; E. G. Bithell; A. K. Cheetham
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3955
a	7.90952 ± 0.00017 Å
b	16.0335 ± 0.0004 Å
c	15.9946 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2028.39 ± 0.08 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112193.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112193.cif
108112	2014-03-27	cif/ Adding structures of 7112193 via cif-deposit CGI script.	7112193.cif