Crystallography Open Database

Information card for entry 4109071

Preview

Coordinates	4109071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H48 Cl4 Cu2 N8 O6
Calculated formula	C50 H48 Cl4 Cu2 N8 O6
Title of publication	[Cu(C24H22N4O3)].CH2Cl2: A Discrete Breathing Metallamacrocycle Showing Selective and Reversible Guest Adsorption with Retention of Single Crystallinity
Authors of publication	Yu-Bin Dong; Qiang Zhang; Li-Li Liu; Jian-Ping Ma; Bo Tang; Ru-Qi Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1514 - 1515
a	12.884 ± 0.004 Å
b	14.424 ± 0.004 Å
c	14.906 ± 0.004 Å
α	90°
β	112.325 ± 0.004°
γ	90°
Cell volume	2562.5 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1272
Residual factor for significantly intense reflections	0.0946
Weighted residual factors for significantly intense reflections	0.2216
Weighted residual factors for all reflections included in the refinement	0.2347
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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