Crystallography Open Database

Information card for entry 4321424

Preview

Coordinates	4321424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 B Cu F4 N4 S2
Calculated formula	C20 H24 B Cu F4 N4 S2
SMILES	[B](F)(F)(F)[F-].[S]1([Cu]2([S](Cc3[n]2c2c(cccc2)n3C)C)[n]2c3c(cccc3)n(C)c2C1)C
Title of publication	Crucial Role of Cu-S Bonding for Structural Changes Accompanying the Reversible CuI/CuII Transition in an Unrestrained Cu(N^S)2 Coordination Arrangement. An Experimental and DFT Study
Authors of publication	Markus Albrecht; Klaus Hübler; Stanislav Zalis; Wolfgang Kaim
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4731 - 4734
a	18.91 ± 0.002 Å
b	10.0519 ± 0.0011 Å
c	12.8339 ± 0.0012 Å
α	90°
β	110.301 ± 0.007°
γ	90°
Cell volume	2288 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0638
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
179317 (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 4/32/14.	4321424.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321424.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321424.cif
18795	2011-05-04	../uploads/cif-deposit/cod/cif Adding structures of 4321424 via cif-deposit CGI script.	4321424.cif