Crystallography Open Database

Information card for entry 4108881

Preview

Coordinates	4108881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H42 Fe N6 O3 S2
Calculated formula	C35 H42 Fe N6 O3 S2
Title of publication	Elucidating the Mechanism of a Two-Step Spin Transition in a Nanoporous Metal-Organic Framework
Authors of publication	Gregory J. Halder; Karena W. Chapman; Suzanne M. Neville; Boujemaa Moubaraki; Keith S. Murray; Jean-François Létard; Cameron J. Kepert
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	17552 - 17562
a	14.8646 ± 0.0018 Å
b	14.9069 ± 0.0018 Å
c	16.747 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3710.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
178834 (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 4/10/88.	4108881.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108881.cif
57307	2012-05-18	cif/ Adding structures of 4108881 via cif-deposit CGI script.	4108881.cif