Crystallography Open Database

Information card for entry 1548047

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Coordinates	1548047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C189 H322 Co Cr14 F16 N8 Ni2 O65 S2
Calculated formula	C189 H322 Co Cr14 F16 N8 Ni2 O65 S2
SMILES	[Ni]12345[F][Cr]67([F][Cr]89([F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr]%16%17([F][Cr]([F]1)([O]=C(O%16)C(C)(C)C)(OC(=[O]%17)C(C)(C)C)([O]=C(O3)C(C)(C)C)OC(=[O]5)C(C)(C)C)([O]=C(O%14)C(C)(C)C)OC(=[O]%15)C(C)(C)C)([O]=C(O%12)C(C)(C)C)OC(=[O]%13)C(C)(C)C)([O]=C(O%10)C(C)(C)C)OC(=[O]%11)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]9)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]4)c1cc2[n]3[Co]([n]4c2cccc4)([n]2c(c3c1)cccc2)([n]1ccc(C2=[O][Cr]3456[F][Cr]78([F][Cr]9%10([F][Cr]%11%12([F][Cr]%13%14([F][Cr]%15%16([F][Cr]%17%18([F][Cr]([F]3)([O]=C(O%17)C(C)(C)C)(OC(=[O]%18)C(C)(C)C)([O]=C(O5)C(C)(C)C)OC(=[O]6)C(C)(C)C)([O]=C(O%15)C(C)(C)C)OC(=[O]%16)C(C)(C)C)([O]=C(O%13)C(C)(C)C)OC(=[O]%14)C(C)(C)C)([O]=C(O%11)C(C)(C)C)OC(=[O]%12)C(C)(C)C)([O]=C(O9)C(C)(C)C)OC(=[O]%10)C(C)(C)C)([O]=C(O7)C(C)(C)C)OC(=[O]8)C(C)(C)C)([O]=C(O4)C(C)(C)C)O2)cc1)(N=C=S)N=C=S.O=C(C)C.[NH2+](CCC)CCC.[NH2+](CCC)CCC
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	16.6948 ± 0.0003 Å
b	29.8156 ± 0.0006 Å
c	31.7036 ± 0.0006 Å
α	70.4222 ± 0.0018°
β	83.8761 ± 0.0016°
γ	77.9945 ± 0.0018°
Cell volume	14531.7 ± 0.5 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	0.0984
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203172 (current)	2017-11-14	cif/ Adding structures of 1548047 via cif-deposit CGI script.	1548047.cif