Crystallography Open Database

Information card for entry 4500090

Preview

Coordinates	4500090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 Cl3 Cu N4 S4
Calculated formula	C22 H21 Cl3 Cu N4 S4
Title of publication	Metal to Ligand Interactions and Hydrogen Bonding in the Design of Metallosupramolecular Compounds: Effect of pH and Aprotic Solvents on the Nature of Materials Based on Bis(4-pyridylthio)methane and Copper(II) Chloride
Authors of publication	Lago, Ana Belén; Carballo, Rosa; García-Martínez, Emilia; Vázquez-López, Ezequiel M.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	1
Pages of publication	59
a	8.2421 ± 0.0008 Å
b	25.079 ± 0.002 Å
c	13.4368 ± 0.0012 Å
α	90°
β	97.209 ± 0.002°
γ	90°
Cell volume	2755.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	0.83
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
179531 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00.	4500090.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500090.cif
34340	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500088, 4500089, 4500090, 4500091, 4500092, 4500093 via cif-deposit CGI script.	4500090.cif