Crystallography Open Database

Information card for entry 2105997

Preview

Coordinates	2105997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H160 Cr7 Cu F8 N O33
Calculated formula	C85.424 H153.508 Cr7.033 Cu0.967 F8 N O33.5
Title of publication	Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd
Authors of publication	Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	6
Pages of publication	932 - 941
a	25.0974 ± 0.0004 Å
b	16.6749 ± 0.0003 Å
c	30.9582 ± 0.0007 Å
α	90°
β	110.205 ± 0.001°
γ	90°
Cell volume	12158.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1337
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.186
Weighted residual factors for all reflections included in the refinement	0.2265
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105997.cif
129278	2015-01-01	cif/ hkl/ Adding structures of 2105997 via cif-deposit CGI script.	2105997.cif