Crystallography Open Database

Information card for entry 4342731

Preview

Coordinates	4342731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H47 Fe N6 O5.5 S2
Calculated formula	C34 H24 Fe N6 S2
Title of publication	Coligand and Solvent Effects on the Architectures and Spin-Crossover Properties of (4,4)-Connected Iron(II) Coordination Polymers.
Authors of publication	Wu, Xue-Ru; Shi, Hai-Yan; Wei, Rong-Jia; Li, Jia; Zheng, Lan-Sun; Tao, Jun
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	8
Pages of publication	3773 - 3780
a	22.077 ± 0.002 Å
b	13.7272 ± 0.0016 Å
c	15.0237 ± 0.0013 Å
α	90°
β	115.814 ± 0.009°
γ	90°
Cell volume	4098.7 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1473
Residual factor for significantly intense reflections	0.1308
Weighted residual factors for significantly intense reflections	0.328
Weighted residual factors for all reflections included in the refinement	0.3391
Goodness-of-fit parameter for all reflections included in the refinement	2.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4342731.cif
138178	2015-06-05	cif/ Updating files of 4342731, 4342732, 4342733, 4342734, 4342735, 4342736 Original log message: Adding full bibliography for 4342731--4342736.cif.	4342731.cif
134526	2015-03-31	cif/ Adding structures of 4342731, 4342732, 4342733, 4342734, 4342735, 4342736 via cif-deposit CGI script.	4342731.cif