Crystallography Open Database

Information card for entry 4104954

Preview

Coordinates	4104954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SCOF-2(Pr)as
Formula	C33 H32 Fe N6 O5 S2
Calculated formula	C33 H32 Fe N6 O5 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	14.726 ± 0.001 Å
b	14.726 ± 0.001 Å
c	17.899 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3881.5 ± 0.7 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	6
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.1516
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2323
Weighted residual factors for all reflections included in the refinement	0.3396
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
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.	4104954.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104954.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104954.cif
30096	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104954 via cif-deposit CGI script.	4104954.cif