Crystallography Open Database

Information card for entry 4326648

Preview

Coordinates	4326648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33.5 H32 B Cu F4 N4 O0.5 P S
Calculated formula	C32 H29 B Cu F4 N4 P S
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[S](CC(n3[n]1ccc3)n1[n]2ccc1)c1ccccc1.[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	11.641 ± 0.001 Å
b	11.854 ± 0.001 Å
c	13.121 ± 0.001 Å
α	79.685 ± 0.001°
β	77.861 ± 0.001°
γ	70.546 ± 0.001°
Cell volume	1657.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0644
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
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.	4326648.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326648.cif
49422	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326648 via cif-deposit CGI script.	4326648.cif