Crystallography Open Database

Information card for entry 4104808

Preview

Coordinates	4104808.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(pz)Ni(CN)4].2H2O
Formula	C8 H8 Fe N6 Ni O2
Calculated formula	C8 H4 Fe N6 Ni O1.998
Title of publication	Dynamic Interplay between Spin-Crossover and Host-Guest Function in a Nanoporous Metal-Organic Framework Material
Authors of publication	Peter D. Southon; Lang Liu; Elizabeth A. Fellows; David J. Price; Gregory J. Halder; Karena W. Chapman; Boujemaa Moubaraki; Keith S. Murray; Jean-François Létard; Cameron J. Kepert
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	10998 - 11009
a	7.1139 ± 0.0003 Å
b	6.9109 ± 0.0004 Å
c	6.7799 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	333.32 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	47
Hermann-Mauguin space group symbol	P m m m
Hall space group symbol	-P 2 2
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
178794 (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 4/10/48.	4104808.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104808.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104808.cif
29838	2011-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4104808 via cif-deposit CGI script.	4104808.cif