Crystallography Open Database

Information card for entry 1548045

Preview

Coordinates	1548045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C216 H347 Cl2 Co Cr14 F16 N9 Ni2 O72
Calculated formula	C224 H357 Cl Co Cr14 F16 N9 Ni2 O68
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(O2)C(C)(C)C)OC(=[O]3)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(O4)C(C)(C)C)OC(=[O]5)c1cc2[n]3[Co]45([n]6c2cccc6)([n]2c(cccc2)c2[n]5c(cc(C5=[O][Ni]6789[F][Cr]%10%11([F][Cr]%12%13([F][Cr]%14%15([F][Cr]%16%17([F][Cr]%18%19([F][Cr]%20%21([F][Cr]([F]6)([O]=C(O%20)C(C)(C)C)(OC(=[O]%21)C(C)(C)C)([O]=C(O7)C(C)(C)C)OC(=[O]8)C(C)(C)C)([O]=C(O%18)C(C)(C)C)OC(=[O]%19)C(C)(C)C)([O]=C(O%16)C(C)(C)C)OC(=[O]%17)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(O9)C(C)(C)C)O5)c2)c2[n]4cccc2)[n]2c(c3c1)cccc2.Cl(=O)(=O)(=O)[O-].[N]#CC.N#CC.[NH2+](CCC)CCC.[NH2+](CCC)CCC.c1(ccccc1)C.Cc1ccccc1.c1ccccc1C.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
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	19.3835 ± 0.0003 Å
b	27.6538 ± 0.0004 Å
c	29.1765 ± 0.0006 Å
α	76.822 ± 0.0016°
β	84.5616 ± 0.0015°
γ	89.7001 ± 0.0013°
Cell volume	15156.9 ± 0.5 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 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	0.1586
Residual factor for significantly intense reflections	0.105
Weighted residual factors for significantly intense reflections	0.3098
Weighted residual factors for all reflections included in the refinement	0.3574
Goodness-of-fit parameter for all reflections included in the refinement	1.199
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
203170 (current)	2017-11-14	cif/ Adding structures of 1548045 via cif-deposit CGI script.	1548045.cif