Crystallography Open Database

Information card for entry 4107486

Preview

Coordinates	4107486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 Fe N6 O7 S2
Calculated formula	C32 H42 Fe N6 O7 S2
Title of publication	Single-Crystal to Single-Crystal Structural Transformation and Photomagnetic Properties of a Porous Iron(II) Spin-Crossover Framework
Authors of publication	Suzanne M. Neville; Gregory J. Halder; Karena W. Chapman; Martin B. Duriska; Peter D. Southon; John D. Cashion; Jean-François Létard; Boujemaa Moubaraki; Keith S. Murray; Cameron J. Kepert
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2869 - 2876
a	13.875 ± 0.002 Å
b	15.083 ± 0.002 Å
c	17.97 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3760.7 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0764
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.2085
Weighted residual factors for all reflections included in the refinement	0.2301
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
178820 (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 4/10/74.	4107486.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107486.cif
55170	2012-05-03	cif/ Adding structures of 4107486 via cif-deposit CGI script.	4107486.cif