Crystallography Open Database

Information card for entry 4513713

Preview

Coordinates	4513713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H67 Cl6 Fe O12 P3
Calculated formula	C81 H67 Cl6 Fe O12 P3
Title of publication	Key Role of the Cation in the Crystallization of Chiral Tris(Anilato)Metalate Magnetic Anions
Authors of publication	Benmansour, Samia; Gómez-Claramunt, Patricia; Vallés-García, Cristina; Mínguez Espallargas, Guillermo; Gómez García, Carlos J.
Journal of publication	Crystal Growth & Design
Year of publication	2016
Journal volume	16
Journal issue	1
Pages of publication	518
a	13.7948 ± 0.0004 Å
b	14.5418 ± 0.0004 Å
c	19.4102 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3893.71 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	32
Hermann-Mauguin space group symbol	P 2 c b
Hall space group symbol	P -2bc 2
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2043
Weighted residual factors for all reflections included in the refinement	0.2211
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
175769 (current)	2016-02-04	cif/ Updating files of 4513708, 4513709, 4513710, 4513711, 4513712, 4513713 Original log message: Adding full bibliography for 4513708--4513713.cif.	4513713.cif
170637	2015-12-02	cif/ Adding structures of 4513713 via cif-deposit CGI script.	4513713.cif