Crystallography Open Database

Information card for entry 7241781

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Coordinates	7241781.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	12.3254 ± 0.0009 Å
b	13.0852 ± 0.0009 Å
c	13.141 ± 0.0009 Å
α	74.6086 ± 0.0012°
β	68.004 ± 0.0012°
γ	87.9267 ± 0.0012°
Cell volume	1889.9 ± 0.2 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 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	0.174
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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