Crystallography Open Database

Information card for entry 7131067

Preview

Coordinates	7131067.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cu6(OEt)6(O2CtBu)6.toluene
Formula	C49 H92 Cu6 O18
Calculated formula	C49 H92 Cu6 O18
SMILES	C1(C(C)(C)C)=[O][Cu]23OC(C(C)(C)C)=[O][Cu]4(O1)[O](CC)[Cu]1([O]=C(C(C)(C)C)O[Cu]5([O]=C(C(C)(C)C)O1)[O](CC)[Cu]1([O]=C(C(C)(C)C)O[Cu]([O]=C(C(C)(C)C)O1)([O]3CC)[O]2CC)[O]5CC)[O]4CC.c1ccc(cc1)C
Title of publication	Synthesis of a nanoscale Cu(II)<sub>31</sub>-oxo-carboxylate cluster, and effect of Cu-oxo cluster size on visible-light absorption.
Authors of publication	Barnes, Thomas J.; Payne, Jack; Pike, Sebastian D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	59
Journal issue	1
Pages of publication	59 - 62
a	14.5798 ± 0.0001 Å
b	15.1333 ± 0.0001 Å
c	28.5685 ± 0.0002 Å
α	90°
β	102.21 ± 0.0008°
γ	90°
Cell volume	6160.79 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.031
Weighted residual factors for all reflections	0.0911
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.0086
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281317 (current)	2023-03-04	cif/ Updating files of 7131064, 7131065, 7131066, 7131067, 7131068, 7131069 Original log message: Adding full bibliography for 7131064--7131069.cif.	7131067.cif
279668	2022-12-02	cif/ Adding structures of 7131064, 7131065, 7131066, 7131067, 7131068, 7131069 via cif-deposit CGI script.	7131067.cif