Crystallography Open Database

Information card for entry 7048429

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Coordinates	7048429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H64 Cl2 Cu N2 O2 S2
Calculated formula	C55 H64 Cl2 Cu N2 O2 S2
Title of publication	[Cu<sup>II</sup>{(L<sup>ISQ</sup>)˙<sup>-</sup>}<sub>2</sub>] (H<sub>2</sub>L: thioether-appended o-aminophenol ligand) monocation triggers change in donor site from N<sub>2</sub>O<sub>2</sub> to N<sub>2</sub>O<sub>(2)</sub>S and valence-tautomerism.
Authors of publication	Rajput, Amit; Saha, Anannya; Barman, Suman K.; Lloret, Francesc; Mukherjee, Rabindranath
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	5
Pages of publication	1795 - 1813
a	13.989 ± 0.005 Å
b	14.305 ± 0.005 Å
c	14.578 ± 0.005 Å
α	116.581 ± 0.005°
β	99.606 ± 0.005°
γ	95.29 ± 0.005°
Cell volume	2525.8 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1061
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1537
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223999 (current)	2019-11-07	cif/ Updating files of 7048429, 7048430, 7048431 Original log message: Adding full bibliography for 7048429--7048431.cif.	7048429.cif
212742	2018-12-22	cif/ Adding structures of 7048429, 7048430, 7048431 via cif-deposit CGI script.	7048429.cif