Crystallography Open Database

Information card for entry 1548044

Preview

Coordinates	1548044.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C209 H369 Co Cr14 F16 N5 Ni2 O77 Ru2
Calculated formula	C209 H369 Co0.9999 Cr14 F16 N5 Ni2 O77 Ru2.0001
Title of publication	A modular design of molecular qubits to implement universal quantum gates
Authors of publication	Jesus Ferrando-Soria; Eufemio Moreno Pineda; Alessandro Chiesa; Antonio Fernandez; Samantha A. Magee; Stefano Carretta; Paolo Santini; Inigo J. Vitorica-Yrezabal; Floriana Tuna; Grigore A. Timco; Eric J.L. McInnes; Richard E.P. Winpenny
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	11377
a	24.8796 ± 0.0005 Å
b	24.8796 ± 0.0005 Å
c	96.7732 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	51876.7 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	9
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.1382
Residual factor for significantly intense reflections	0.1276
Weighted residual factors for significantly intense reflections	0.3158
Weighted residual factors for all reflections included in the refinement	0.3266
Goodness-of-fit parameter for all reflections included in the refinement	1.308
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203169 (current)	2017-11-14	cif/ Adding structures of 1548044 via cif-deposit CGI script.	1548044.cif