Crystallography Open Database

Information card for entry 7241777

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Coordinates	7241777.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	12.311 ± 0.0007 Å
b	13.0867 ± 0.0007 Å
c	13.1261 ± 0.0007 Å
α	74.639 ± 0.0009°
β	67.9332 ± 0.0008°
γ	87.7934 ± 0.0009°
Cell volume	1885.41 ± 0.18 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.0895
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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