Crystallography Open Database

Information card for entry 7118138

Preview

Coordinates	7118138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 Cl4 F6 Mn N5 O6 S2
Calculated formula	C24 H24 Cl4 F6 Mn N5 O6 S2
Title of publication	Electronic vs. structural ordering in a manganese(iii) spin crossover complex.
Authors of publication	Fitzpatrick, Anthony J.; Trzop, Eliza; Müller-Bunz, Helge; Dîrtu, Marinela M; Garcia, Yann; Collet, Eric; Morgan, Grace G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	99
Pages of publication	17540 - 17543
a	9.7733 ± 0.0003 Å
b	11.0266 ± 0.0004 Å
c	15.5654 ± 0.0003 Å
α	101.301 ± 0.002°
β	100.49 ± 0.002°
γ	101.672 ± 0.003°
Cell volume	1567.37 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1849
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
170855 (current)	2015-12-07	cif/ Adding structures of 7118138, 7118139, 7118140, 7118141 via cif-deposit CGI script.	7118138.cif