Crystallography Open Database

Information card for entry 4101868

Preview

Coordinates	4101868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H40 Fe2 N12 O S4
Calculated formula	C41 H37 Fe2 N12 O S4
SMILES	[Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2cccc1)(N=C=S)N=C=S.CO
Title of publication	Solvent-Induced Transformation of Single Crystals of a Spin-Crossover (SCO) Compound to Single Crystals with Two Distinct SCO Centers
Authors of publication	Bao Li; Rong-Jia Wei; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng; Zhiping Zheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	1558 - 1566
a	9.6045 ± 0.0004 Å
b	15.7113 ± 0.0008 Å
c	16.1606 ± 0.0006 Å
α	74.298 ± 0.004°
β	87.94 ± 0.003°
γ	76.826 ± 0.004°
Cell volume	2284.97 ± 0.18 Å³
Cell temperature	350 ± 2 K
Ambient diffraction temperature	350 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178764 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/18.	4101868.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101868.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101868.cif
24687	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101868 via cif-deposit CGI script.	4101868.cif