Crystallography Open Database

Information card for entry 7129780

Preview

Coordinates	7129780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H101 Br2 Co Cu6 N6 O38.5 S6
Calculated formula	C30 H72 Br2 Co Cu6 N6 O24 S6
SMILES	[Co]12345[OH]6[Cu]789[Br][Cu]%10%11([NH2][C@@H](C(=O)O%11)C(SSC([C@H]%11[NH2][Cu]%12%13([Br]%14[Cu]%15([NH2][C@@H](C(=O)O%15)C(SSC([C@@H]([NH2]7)C(=O)O9)(C)C)(C)C)([OH]3[Cu]3%14([NH2][C@@H](C(=O)O3)C(SSC([C@H]3[NH2][Cu]6([OH]2%10)OC3=O)(C)C)(C)C)[OH]5%13)[OH]4%12)OC%11=O)(C)C)(C)C)[OH]18.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	15.098 ± 0.0007 Å
b	15.098 ± 0.0007 Å
c	55.4613 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	10948.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7129780.cif
273509	2022-03-08	cif/ Adding structures of 7129779, 7129780 via cif-deposit CGI script.	7129780.cif