Crystallography Open Database

Information card for entry 7131066

Preview

Coordinates	7131066.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cu31O12(OH)18(O2CtBu)18(NO3)2(iPrOH)6.6(iPrOH)
Formula	C126 H276 Cu31 N2 O84
Calculated formula	C126 H276 Cu31 N2 O84
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	19.2171 ± 0.0006 Å
b	19.0958 ± 0.0006 Å
c	26.9688 ± 0.0008 Å
α	90°
β	90.3848 ± 0.0017°
γ	90°
Cell volume	9896.4 ± 0.5 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1166
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for all reflections	0.2273
Weighted residual factors for significantly intense reflections	0.2112
Weighted residual factors for all reflections included in the refinement	0.2273
Goodness-of-fit parameter for all reflections included in the refinement	1.0072
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
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.	7131066.cif
279668	2022-12-02	cif/ Adding structures of 7131064, 7131065, 7131066, 7131067, 7131068, 7131069 via cif-deposit CGI script.	7131066.cif