Crystallography Open Database

Information card for entry 4075654

Preview

Coordinates	4075654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H116 Ca2 N4
Calculated formula	C84 H116 Ca2 N4
Title of publication	Dimerization of β-Diketiminato Calcium Complexes through Dihapto-Acetylide Ligation
Authors of publication	Avent, Anthony G.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1184
a	11.9217 ± 0.0002 Å
b	13.2905 ± 0.0002 Å
c	13.4317 ± 0.0002 Å
α	89.254 ± 0.001°
β	72.703 ± 0.001°
γ	71.976 ± 0.001°
Cell volume	1924.91 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
178645 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/56.	4075654.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075654.cif
50603	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075654 via cif-deposit CGI script.	4075654.cif