Crystallography Open Database

Information card for entry 4338261

Preview

Coordinates	4338261.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	17.5637 ± 0.0011 Å
b	35.4521 ± 0.0017 Å
c	20.845 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	12979.6 ± 1.5 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.2018
Residual factor for significantly intense reflections	0.1089
Weighted residual factors for significantly intense reflections	0.2503
Weighted residual factors for all reflections included in the refinement	0.2877
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	4338261.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.	4338261.cif
112259	2014-04-30	cif/ Adding structures of 4338259, 4338260, 4338261, 4338262, 4338263, 4338264 via cif-deposit CGI script.	4338261.cif