Crystallography Open Database

Information card for entry 1557509

Preview

Coordinates	1557509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H31 Cu2 N O12
Calculated formula	C53 H31 Cu2 N O12
Title of publication	On/off porosity switching and post-assembly modifications of Cu4L4 metal‒organic polyhedra
Authors of publication	Bloch, Witold M.; Babarao, Ravichandar; Schneider, Matthew L.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	14
Pages of publication	3664 - 3671
a	25.8186 ± 0.0007 Å
b	22.6806 ± 0.0006 Å
c	27.2079 ± 0.0006 Å
α	90°
β	109.69 ± 0.003°
γ	90°
Cell volume	15000.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2011
Weighted residual factors for all reflections included in the refinement	0.2289
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
257356 (current)	2020-10-06	cif/ Updating files of 1557506, 1557507, 1557508, 1557509, 1557510, 1557511, 1557512 Original log message: Adding full bibliography for 1557506--1557512.cif.	1557509.cif
251600	2020-05-05	cif/ Updating files of 1557506, 1557507, 1557508, 1557509, 1557510, 1557511, 1557512 Original log message: Adding full bibliography for 1557506--1557512.cif.	1557509.cif
249104	2020-03-06	cif/ Adding structures of 1557506, 1557507, 1557508, 1557509, 1557510, 1557511, 1557512 via cif-deposit CGI script.	1557509.cif