Crystallography Open Database

Information card for entry 4321407

Preview

Coordinates	4321407.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetra(n-butyl)ammonium tetracyanotricuprate(I) acetronitrile solvate
Formula	C22 H39 Cu3 N6
Calculated formula	C22 H39 Cu3 N6
Title of publication	Crystal Structures and Vibrational Spectroscopy of [NBu4][Cu(CN)X] (X = Br, I) and [NBu4][Cu3(CN)4].CH3CN
Authors of publication	Graham A. Bowmaker; Hans Hartl; Victoria Urban
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4548 - 4554
a	16.8572 ± 0.0004 Å
b	14.118 ± 0.0003 Å
c	13.391 ± 0.0001 Å
α	90°
β	113.3 ± 0.03°
γ	90°
Cell volume	2927 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4321407.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321407.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321407.cif
18777	2011-05-04	../uploads/cif-deposit/cod/cif Adding structures of 4321407 via cif-deposit CGI script.	4321407.cif