Crystallography Open Database

Information card for entry 4334900

Preview

Coordinates	4334900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H21.2 Cl2.8 Fe N10 O0.6 S2 Se2
Calculated formula	C28 H21.2 Cl2.8 Fe N10 O0.6 S2 Se2
Title of publication	Thermal Spin Crossover and LIESST Effect Observed in Complexes [Fe(LCh)2(NCX)2] [LCh= 2,5-Di(2-Pyridyl)-1,3,4-Chalcadiazole; Ch = O, S, Se; X = S, Se, BH3]
Authors of publication	Julia Klingele; Dominic Kaase; Maximilian Schmucker; Yanhua Lan; Guillaume Chastanet; Jean-François Létard
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6000 - 6010
a	7.5704 ± 0.0002 Å
b	9.2523 ± 0.0003 Å
c	12.5256 ± 0.0004 Å
α	90.506 ± 0.002°
β	105.465 ± 0.002°
γ	103.219 ± 0.002°
Cell volume	820.89 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4334900.cif
100785	2014-02-07	cif/ Adding structures of 4334900 via cif-deposit CGI script.	4334900.cif