Crystallography Open Database

Information card for entry 4338259

Preview

Coordinates	4338259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H40 Fe N6 Se2
Calculated formula	C55 H40 Fe N6 Se2
Title of publication	Co-ligand and Solvent Effects on the Spin-Crossover Behaviors of PtS-type Porous Coordination Polymers.
Authors of publication	Chen, Xiang-Yi; Huang, Rong-Bin; Zheng, Lan-Sun; Tao, Jun
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	10
Pages of publication	5246 - 5252
a	15.7237 ± 0.0004 Å
b	35.9821 ± 0.0007 Å
c	18.9825 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	10739.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	50
Hermann-Mauguin space group symbol	P b a n
Hall space group symbol	-P 2ab 2b
Residual factor for all reflections	0.2059
Residual factor for significantly intense reflections	0.1086
Weighted residual factors for significantly intense reflections	0.2496
Weighted residual factors for all reflections included in the refinement	0.2922
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179485 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/82.	4338259.cif
115711	2014-06-05	cif/ Updating files of 4338259, 4338260, 4338261, 4338262, 4338263, 4338264 Original log message: Adding full bibliography for 4338259--4338264.cif.	4338259.cif
112259	2014-04-30	cif/ Adding structures of 4338259, 4338260, 4338261, 4338262, 4338263, 4338264 via cif-deposit CGI script.	4338259.cif