Crystallography Open Database

Information card for entry 7131068

Preview

Coordinates	7131068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H180 Cu15.5 N O45
Calculated formula	C90 H180 Cu15.5 N O45
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	19.411 ± 0.0001 Å
b	21.3221 ± 0.0001 Å
c	28.2158 ± 0.0001 Å
α	90°
β	92.1343 ± 0.0005°
γ	90°
Cell volume	11670 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0473
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for all reflections	0.1265
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	0.9969
Diffraction radiation wavelength	1.54184 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.	7131068.cif
279668	2022-12-02	cif/ Adding structures of 7131064, 7131065, 7131066, 7131067, 7131068, 7131069 via cif-deposit CGI script.	7131068.cif