Crystallography Open Database

Information card for entry 7241776

Preview

Coordinates	7241776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 Cu2 I4 O10
Calculated formula	C32 H28 Cu2 I4 O10
Title of publication	Systematic screening for k type phase transitions ‒ general approach and positive example for a binuclear Cu(ii) paddlewheel structure
Authors of publication	Strothmann, Robert; van Terwingen, Steven; Kalf, Irmgard; Englert, Ulli
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	4
Pages of publication	841 - 849
a	12.2984 ± 0.0006 Å
b	13.0766 ± 0.0007 Å
c	13.096 ± 0.0007 Å
α	74.6019 ± 0.0008°
β	67.9382 ± 0.0008°
γ	87.6692 ± 0.0008°
Cell volume	1877.72 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
261602 (current)	2021-02-05	cif/ Updating files of 7241776, 7241777, 7241778, 7241779, 7241780, 7241781, 7241782, 7241783 Original log message: Adding full bibliography for 7241776--7241783.cif.	7241776.cif
259744	2020-12-10	cif/ Adding structures of 7241776, 7241777, 7241778, 7241779, 7241780, 7241781, 7241782, 7241783 via cif-deposit CGI script.	7241776.cif