Crystallography Open Database

Information card for entry 1513720

Preview

Coordinates	1513720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C359 H630 Cr28 Cu4 F32 N4 Ni4 O141
Calculated formula	C359 H626 Cr28 Cu4 F32 N4 Ni4 O141
Title of publication	The acid test: the chemistry of carboxylic acid functionalised {Cr7Ni} rings
Authors of publication	Whitehead, George F. S.; Ferrando-Soria, Jesùs; Christie, Lorna G.; Chilton, Nicholas F.; Timco, Grigore A.; Moro, Fabrizio; Winpenny, Richard E. P.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	235
a	42.289 ± 0.0006 Å
b	42.289 ± 0.0006 Å
c	31.7707 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	56817.4 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.1175
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.2448
Weighted residual factors for all reflections included in the refinement	0.2821
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513720.cif
105116	2014-03-11	cif/ Adding structures of 1513717, 1513718, 1513719, 1513720, 1513721 via cif-deposit CGI script.	1513720.cif