Crystallography Open Database

Information card for entry 4346650

Preview

Coordinates	4346650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H84 Cr F Ni2 O18
Calculated formula	C45 H85.5 Cr0.9999 F Ni2.0001 O18
Title of publication	Electronic Structure of a Mixed-Metal Fluoride-Centered Triangle Complex: A Potential Qubit Component.
Authors of publication	Walsh, James P. S.; Meadows, Sarah B.; Ghirri, Alberto; Moro, Fabrizio; Jennings, Martin; Smith, William F.; Graham, Darren M.; Kihara, Takumi; Nojiri, Hiroyuki; Vitorica-Yrezabal, Iñigo J; Timco, Grigore A.; Collison, David; McInnes, Eric J. L.; Winpenny, Richard E. P.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	24
Pages of publication	12019 - 12026
a	18.448 ± 0.001 Å
b	20.356 ± 0.002 Å
c	17.192 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6456.1 ± 0.8 Å³
Cell temperature	230 K
Ambient diffraction temperature	230 K
Number of distinct elements	6
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1907
Weighted residual factors for all reflections included in the refinement	0.2017
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
231903 (current)	2019-11-23	cif/ Adding structures of 4346650, 4346651, 4346652 via cif-deposit CGI script.	4346650.cif