Crystallography Open Database

Information card for entry 4316886

Preview

Coordinates	4316886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Br2 Cl Mn N4 O6
Calculated formula	C22 H26 Br2 Cl Mn N4 O6
Title of publication	Case Study on a Rare Effect: The Experimental and Theoretical Analysis of a Manganese(III) Spin-Crossover System
Authors of publication	Shi Wang; Marilena Ferbinteanu; Crina Marinescu; Alexandra Dobrinescu; Qi-Dan Ling; Wei Huang
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9839 - 9851
a	17.6307 ± 0.0016 Å
b	8.0827 ± 0.0007 Å
c	18.1802 ± 0.0017 Å
α	90°
β	94.918 ± 0.002°
γ	90°
Cell volume	2581.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	0.797
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
179248 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/68.	4316886.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316886.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316886.cif
10398	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316886 via cif-deposit CGI script.	4316886.cif