Crystallography Open Database

Information card for entry 4104950

Preview

Coordinates	4104950.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SCOF-2rs.Et 100K
Formula	C36 H32 Fe N6 O7 S2
Calculated formula	C36 H32 Fe N6 O7 S2
Title of publication	Guest Tunable Structure and Spin Crossover Properties in a Nanoporous Coordination Framework Material
Authors of publication	Suzanne M. Neville; Gregory J. Halder; Karena W. Chapman; Martin B. Duriska; Boujemaa Moubaraki; Keith S. Murray; Cameron J. Kepert
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12106 - 12108
a	14.4934 ± 0.0006 Å
b	14.5117 ± 0.0005 Å
c	17.8874 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3762.1 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1209
Residual factor for significantly intense reflections	0.1088
Weighted residual factors for significantly intense reflections	0.2166
Weighted residual factors for all reflections included in the refinement	0.226
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
178795 (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 4/10/49.	4104950.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104950.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104950.cif
30088	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104950 via cif-deposit CGI script.	4104950.cif