Crystallography Open Database

Information card for entry 4132569

Preview

Coordinates	4132569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 Cl2 Cu N2 O8 S4
Calculated formula	C20 H34 Cl2 Cu N2 O8 S4
SMILES	S(=O)(C)C.[Cu]([O]=S(C)C)([O]=S(C)C)(Cl)(Cl)([n]1ccc(cc1)C(=O)O)[n]1ccc(cc1)C(=O)O.S(=O)(C)C
Title of publication	Exposed Equatorial Positions of Metal Centers via Sequential Ligand Elimination and Installation in MOFs.
Authors of publication	Yuan, Shuai; Zhang, Peng; Zhang, Liangliang; Garcia-Esparza, Angel T; Sokaras, Dimosthenis; Qin, Jun-Sheng; Feng, Liang; Day, Gregory S.; Chen, Wenmiao; Drake, Hannah F.; Elumalai, Palani; Madrahimov, Sherzod T.; Sun, Daofeng; Zhou, Hong-Cai
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	34
Pages of publication	10814 - 10819
a	7.0833 ± 0.0003 Å
b	10.3708 ± 0.0005 Å
c	10.9549 ± 0.0005 Å
α	71.8866 ± 0.0009°
β	83.9415 ± 0.001°
γ	76.9365 ± 0.001°
Cell volume	744.53 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242524 (current)	2019-11-26	cif/ Adding structures of 4132564, 4132565, 4132566, 4132567, 4132568, 4132569, 4132570 via cif-deposit CGI script.	4132569.cif