Crystallography Open Database

Information card for entry 4326634

Preview

Coordinates	4326634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 B2 Cu2 F8 N10 S2
Calculated formula	C42 H38 B2 Cu2 F8 N10 S2
SMILES	[B](F)(F)(F)[F-].[Cu]12([N]#CC)[n]3cccn3C(c3c(cccc3)[S](c3ccccc3)[Cu]3([N]#CC)[n]4cccn4C(c4ccccc4[S]2c2ccccc2)n2ccc[n]32)n2ccc[n]12.[B](F)(F)(F)[F-]
Title of publication	Structural Variability in Ag(I) and Cu(I) Coordination Polymers with Thioether-Functionalized Bis(pyrazolyl)methane Ligands
Authors of publication	Irene Bassanetti; Luciano Marchiò
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10786 - 10797
a	26.105 ± 0.003 Å
b	8.08 ± 0.001 Å
c	21.356 ± 0.002 Å
α	90°
β	99.832 ± 0.002°
γ	90°
Cell volume	4438.4 ± 0.9 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	7
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	0.1159
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
179369 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/66.	4326634.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326634.cif
49408	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326634 via cif-deposit CGI script.	4326634.cif