Crystallography Open Database

Information card for entry 4310194

Preview

Coordinates	4310194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 Fe0.5 N7 S
Calculated formula	C7 H8 Fe0.5 N7 S
Title of publication	Crystal Structure, Magnetic Properties, and 57Fe Mössbauer Spectroscopy of the Two-Dimensional Coordination Polymers [M(1,2-bis(1,2,4-triazol-4-yl)ethane)2(NCS)2] (MII= Fe, Co)
Authors of publication	Yann Garcia; Georges Bravic; Christine Gieck; Daniel Chasseau; Wolfgang Tremel; Philipp Gütlich
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	9723 - 9730
a	12.439 Å
b	8.941 Å
c	9.321 Å
α	90°
β	90.88°
γ	90°
Cell volume	1036.53 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections	0.123
Weighted residual factors for significantly intense reflections	0.097
Goodness-of-fit parameter for all reflections	0.832
Goodness-of-fit parameter for significantly intense reflections	0.918
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4310194.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310194.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310194.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310194.cif