Crystallography Open Database

Information card for entry 4316571

Preview

Coordinates	4316571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74.5 H85 Ag B Cl5 F4 N4
Calculated formula	C74.5 H85 Ag B Cl5 F4 N4
Title of publication	Comparison of the Structure and Stability of New α-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental
Authors of publication	Vitor Rosa; Carla I. M. Santos; Richard Welter; Gabriel Aullón; Carlos Lodeiro; Teresa Avilés
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8699 - 8708
a	20.886 ± 0.003 Å
b	15.096 ± 0.004 Å
c	25.225 ± 0.006 Å
α	90°
β	101.898 ± 0.001°
γ	90°
Cell volume	7782 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1512
Residual factor for significantly intense reflections	0.0931
Weighted residual factors for significantly intense reflections	0.2396
Weighted residual factors for all reflections included in the refinement	0.2544
Goodness-of-fit parameter for all reflections included in the refinement	1.248
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4316571.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316571.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316571.cif
9909	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316571 via cif-deposit CGI script.	4316571.cif