Crystallography Open Database

Information card for entry 1559686

Preview

Coordinates	1559686.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SHF-81
Formula	C20 H22 Cd N4 O12
Calculated formula	C20 H22 Cd N4 O12
Title of publication	Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.
Authors of publication	Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee
Journal of publication	Faraday discussions
Year of publication	2021
Journal volume	225
Pages of publication	133 - 151
a	13.9484 ± 0.0007 Å
b	13.9484 ± 0.0007 Å
c	13.1157 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	2209.89 ± 0.17 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261707 (current)	2021-02-05	cif/ Updating files of 1559676, 1559677, 1559678, 1559679, 1559680, 1559681, 1559682, 1559683, 1559684, 1559685, 1559686, 1559687, 1559688 Original log message: Adding full bibliography for 1559676--1559688.cif.	1559686.cif
259411	2020-12-01	cif/ Adding structures of 1559676, 1559677, 1559678, 1559679, 1559680, 1559681, 1559682, 1559683, 1559684, 1559685, 1559686, 1559687, 1559688 via cif-deposit CGI script.	1559686.cif