Crystallography Open Database

Information card for entry 7215908

Preview

Coordinates	7215908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O8 Pd S4
Calculated formula	C18 H22 N2 O8 Pd S4
SMILES	C1(=O)c2ccccc2S(=O)(=O)N1[Pd]([OH2])(N1C(=O)c2ccccc2S1(=O)=O)[S](C)C.S(=O)(C)C
Title of publication	Ligand hierarchy on driving the crystal packing. Effect of supramolecular interactions on solid-state conformations adopted by saccharinate Pd(ii) complexes
Authors of publication	Pérez, José; Serrano, J. Luis; da Silva, Ivan; Espinosa, Arturo; Pérez, Eduardo; García, Luis
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	30
Pages of publication	7124
a	22.245 ± 0.002 Å
b	13.6954 ± 0.0014 Å
c	7.5899 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2312.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
180490 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/59.	7215908.cif
121573	2014-08-08	cif/ Updating files of 7215906, 7215907, 7215908, 7215909, 7215910 Original log message: Adding full bibliography for 7215906--7215910.cif.	7215908.cif
113852	2014-05-16	cif/ Adding structures of 7215906, 7215907, 7215908, 7215909, 7215910 via cif-deposit CGI script.	7215908.cif