Crystallography Open Database

Information card for entry 4346651

Preview

Coordinates	4346651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H69 Cr F N3 Ni2 O12
Calculated formula	C45 H69 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	22.3995 ± 0.0004 Å
b	22.9275 ± 0.0003 Å
c	22.7329 ± 0.0005 Å
α	90°
β	113.317 ± 0.002°
γ	90°
Cell volume	10721.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 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.	4346651.cif