Crystallography Open Database

Information card for entry 1548043

Preview

Coordinates	1548043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H71 Cl2 Co F6 N3 O13 P Ru2
Calculated formula	C46 H71 Cl2 Co0.9999 F6 N3 O13 P Ru2.0001
SMILES	[Co]1234([O]5[Ru]6([O]=C(O[Ru]5([O]=C(O6)C(C)(C)C)(OC(=[O]1)C(C)(C)C)([O]=C(O4)C(C)(C)C)[n]1ccccc1)C(C)(C)C)([O]=C(O2)C(C)(C)C)(OC(=[O]3)C(C)(C)C)[n]1ccccc1)[n]1ccccc1.ClCCl.[P](F)(F)(F)(F)(F)[F-]
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	11.466 ± 0.0005 Å
b	14.9252 ± 0.0009 Å
c	18.9394 ± 0.0008 Å
α	84.303 ± 0.004°
β	88.505 ± 0.004°
γ	68.403 ± 0.005°
Cell volume	2998.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1342
Residual factor for significantly intense reflections	0.1192
Weighted residual factors for significantly intense reflections	0.3074
Weighted residual factors for all reflections included in the refinement	0.3372
Goodness-of-fit parameter for all reflections included in the refinement	1.435
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203168 (current)	2017-11-14	cif/ Adding structures of 1548043 via cif-deposit CGI script.	1548043.cif