Crystallography Open Database

Information card for entry 1514430

Preview

Coordinates	1514430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H111 Cu3 N19 O35
Calculated formula	C36 H15 Cu3 N9 O15
Title of publication	Modulating the packing of [Cu24(isophthalate)24] cuboctahedra in a triazole-containing metal‒organic polyhedral framework
Authors of publication	Yan, Yong; Suyetin, Mikhail; Bichoutskaia, Elena; Blake, Alexander J.; Allan, David R.; Barnett, Sarah A.; Schröder, Martin
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	4
Pages of publication	1731
a	30.926 ± 0.005 Å
b	30.926 ± 0.005 Å
c	45.103 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	43137 ± 12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	87
Hermann-Mauguin space group symbol	I 4/m
Hall space group symbol	-I 4
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.201
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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