Crystallography Open Database

Information card for entry 7222239

Preview

Coordinates	7222239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H48 Cl2 Fe N10 O8
Calculated formula	C41 H48 Cl2 Fe N10 O8
Title of publication	Optical recognition of alkyl nitrile by a homochiral iron(ii) spin crossover host
Authors of publication	Qin, Long-Fang; Pang, Chun-Yan; Han, Wang-Kang; Zhang, Feng-Li; Tian, Lei; Gu, Zhi-Guo; Ren, Xuehong; Li, Zaijun
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	41
Pages of publication	7956
a	12.2101 ± 0.0002 Å
b	17.3136 ± 0.0003 Å
c	20.6387 ± 0.0004 Å
α	90°
β	92.939 ± 0.002°
γ	90°
Cell volume	4357.3 ± 0.13 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222239.cif
171041	2015-12-09	cif/ Updating files of 7222239, 7222240, 7222241 Original log message: Adding full bibliography for 7222239--7222241.cif.	7222239.cif
158202	2015-09-22	cif/ Adding structures of 7222239, 7222240, 7222241 via cif-deposit CGI script.	7222239.cif