Crystallography Open Database

Information card for entry 7110269

Preview

Coordinates	7110269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H24 Cl2 F10 Fe N14 O4 S2
Calculated formula	C42 H22 Cl2 F10 Fe N14 O4 S2
Title of publication	Enhancement of spin-crossover cooperativity mediated by lone pair-pi interactions and halogen bonding
Authors of publication	Nassim Nassirini; Saeid Amani; Simon J. Teat; Olivier Roubeau; Patrick Gamez
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1003
a	9.173 ± 0.002 Å
b	11.167 ± 0.003 Å
c	12.759 ± 0.003 Å
α	94.784 ± 0.004°
β	105.483 ± 0.003°
γ	100.902 ± 0.003°
Cell volume	1224.4 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0741
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1519
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180216 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110269.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110269.cif
93869	2014-01-20	cif/ Adding structures of 7110268, 7110269 via cif-deposit CGI script.	7110269.cif