Crystallography Open Database

Information card for entry 1564929

Preview

Coordinates	1564929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H82 Cl Cu Mn3 N12 O12
Calculated formula	C89 H82 Cl Cu Mn3 N12 O12
Title of publication	Coordination Modulated On-Off Switching of Flexibility in a Metal-organic Framework
Authors of publication	Albalad, jorge; Peralta, Ricardo; Huxley, Michael; Tsoukatos, Steven; Shi, Zhaolin; Zhang, Yue-Biao; Evans, Jack D.; Sumby, Christopher J.; Doonan, Christian J.
Journal of publication	Chemical Science
Year of publication	2021
a	12.3865 ± 0.0006 Å
b	33.158 ± 0.002 Å
c	13.0706 ± 0.0006 Å
α	90°
β	94.014 ± 0.004°
γ	90°
Cell volume	5355.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1897
Residual factor for significantly intense reflections	0.0999
Weighted residual factors for significantly intense reflections	0.2585
Weighted residual factors for all reflections included in the refinement	0.3044
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269954 (current)	2021-10-15	cif/ Adding structures of 1564927, 1564928, 1564929, 1564930, 1564931, 1564932, 1564933, 1564934 via cif-deposit CGI script.	1564929.cif