Crystallography Open Database

Information card for entry 7129779

Preview

Coordinates	7129779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H101 Br2 Cu6 Mn N6 O38.5 S6
Calculated formula	C30 H74 Br2 Cu6 Mn N6 O25 S6
SMILES	[Mn]12345[OH]6[Cu]789[Br]%10[Cu]%11%12([OH]59)[NH2][C@@H](C(=O)O%11)C(C)(C)SSC(C)(C)[C@H]5[NH2][Cu]9%11(OC5=O)[Br]5[Cu]%13([NH2][C@@H](C(=O)O%13)C(SSC([C@@H]([NH2]7)C(=O)O8)(C)C)(C)C)([OH]19)[OH]2[Cu]15([NH2][C@@H](C(=O)O1)C(SSC([C@H]1[NH2][Cu]6%10([OH]3%12)OC1=O)(C)C)(C)C)[OH]4%11.O.O.O.O.O.O.O
Title of publication	Serendipitous formation of oxygen-bridged CuII6M (M = MnII, CoII) double cubanes showing electrocatalytic water oxidation
Authors of publication	San Esteban, Anna Carissa M.; Kuwamura, Naoto; Yoshinari, Nobuto; Konno, Takumi
Journal of publication	Chemical Communications
Year of publication	2022
a	15.134 ± 0.002 Å
b	15.134 ± 0.002 Å
c	27.686 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	5491.6 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.4148 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273509 (current)	2022-03-08	cif/ Adding structures of 7129779, 7129780 via cif-deposit CGI script.	7129779.cif