Crystallography Open Database

Information card for entry 4132568

Preview

Coordinates	4132568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Cl2 N2 O6 Pd S2
Calculated formula	C16 H22 Cl2 N2 O6 Pd S2
SMILES	C(=O)(c1cc[n](cc1)[Pd]([n]1ccc(C(=O)O)cc1)(Cl)Cl)O.O=S(C)C.O=S(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	5.5954 ± 0.0004 Å
b	8.3386 ± 0.0006 Å
c	12.7456 ± 0.0008 Å
α	99.2697 ± 0.0018°
β	101.056 ± 0.0019°
γ	98.754 ± 0.002°
Cell volume	565.64 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 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	0.025
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0605
Goodness-of-fit parameter for all reflections included in the refinement	1.244
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
242524 (current)	2019-11-26	cif/ Adding structures of 4132564, 4132565, 4132566, 4132567, 4132568, 4132569, 4132570 via cif-deposit CGI script.	4132568.cif