Crystallography Open Database

Information card for entry 4346652

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Coordinates	4346652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H75 Cr F N3 Ni2 O12
Calculated formula	C48 H75 Cr F N3 Ni2 O12
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	11.6137 ± 0.0008 Å
b	20.4729 ± 0.0011 Å
c	12.3998 ± 0.0009 Å
α	90°
β	107.789 ± 0.008°
γ	90°
Cell volume	2807.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1683
Weighted residual factors for all reflections included in the refinement	0.1983
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	4346652.cif