Crystallography Open Database

Information card for entry 2238652

Preview

Coordinates	2238652.cif
Original IUCr paper	HTML

Structure parameters

Common name	Tetrakis(acetonitrile)copper(I) hydrogen oxalate
Chemical name	Tetrakis(acetonitrile)copper(I) hydrogen oxalate‒oxalic acid‒acetonitrile (1/0.5/0.5)
Formula	C12 H15.5 Cu N4.5 O6
Calculated formula	C12 H15.5 Cu N4.5 O6
Title of publication	Tetrakis(acetonitrile)copper(I) hydrogen oxalate‒oxalic acid‒acetonitrile (1/0.5/0.5)
Authors of publication	Royappa, A. Timothy; Stepherson, Jacob R.; Vu, Oliver D.; Royappa, Andrew D.; Stern, Charlotte L.; Müller, Peter
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m544
a	9.5637 ± 0.0004 Å
b	5.567 ± 0.0002 Å
c	32.0682 ± 0.0012 Å
α	90°
β	92.901 ± 0.002°
γ	90°
Cell volume	1705.16 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238652.cif
89601	2013-11-06	cif/ Adding structures of 2238652 via cif-deposit CGI script.	2238652.cif