Crystallography Open Database

Information card for entry 2108330

Preview

Coordinates	2108330.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetrakis(mu2-acetato)-diaqua-di-copper(II)
Formula	C8 H16 Cu2 O10
Calculated formula	C8 H16 Cu2 O10
SMILES	[Cu]1234[Cu]([O]=C(O2)C)(OC(=[O]3)C)([O]=C(O1)C)OC(=[O]4)C.O.O
Title of publication	Electronic structure of two isostructural `paddle-wheel' complexes: a comparative study
Authors of publication	Herich, Peter; Bučinský, Lukáš; Breza, Martin; Gall, Marián; Fronc, Marek; Petřiček, Václav; Kožíšek, Jozef
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	6
a	13.08438 ± 0.0001 Å
b	8.50319 ± 0.0001 Å
c	14.05022 ± 0.0001 Å
α	90°
β	119.309 ± 0.0006°
γ	90°
Cell volume	1363.12 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.019
Weighted residual factors for all reflections included in the refinement	0.046
Goodness-of-fit parameter for all reflections included in the refinement	1.199
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288248 (current)	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	2108330.cif
212223	2018-11-28	cif/ Adding structures of 2108330, 2108331 via cif-deposit CGI script.	2108330.cif