Crystallography Open Database

Information card for entry 7027243

Preview

Coordinates	7027243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Fe0.5 N3 S
Calculated formula	C13 H12 Fe0.5 N3 S
Title of publication	Structural analysis and magnetic properties of the 1-D compounds [M(NCS)2bpa2] [M = Fe, Co, Ni and bpa = 1,2-bis(4-pyridyl)ethane]
Authors of publication	Hernández, Margarita L.; Barandika, M. Gotzone; Urtiaga, M. Karmele; Cortés, Roberto; Lezama, Luis; Arriortua, M. Isabel; Rojo, Teófilo
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	9
Pages of publication	1401
a	19.077 ± 0.004 Å
b	9.995 ± 0.003 Å
c	14.588 ± 0.004 Å
α	90 ± 0.02°
β	110.23 ± 0.03°
γ	90 ± 0.03°
Cell volume	2610 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027243.cif
95190	2014-01-28	cif/ Adding structures of 7027243 via cif-deposit CGI script.	7027243.cif