Crystallography Open Database

Information card for entry 4073473

Preview

Coordinates	4073473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H73 Ca2 Cu O6
Calculated formula	C54 H73 Ca2 Cu O6
SMILES	[Cu](c1ccccc1)c1ccccc1.[Ca]12([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)[c]3(ccccc3)[Ca]([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)([c]13ccccc3)[c]12ccccc1
Title of publication	Syntheses and Structure of the Solvent-Separated Calcium Cuprate [(thf)3Ca(μ-Ph)3Ca(thf)3]+[Ph−Cu−Ph]-
Authors of publication	Fischer, Reinald; Görls, Helmar; Westerhausen, Matthias
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	14
Pages of publication	3269
a	22.533 ± 0.0007 Å
b	11.2561 ± 0.0004 Å
c	20.6374 ± 0.0006 Å
α	90°
β	91.917 ± 0.002°
γ	90°
Cell volume	5231.4 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
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	0.09
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
178623 (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 4/07/34.	4073473.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073473.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073473.cif
46360	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073473 via cif-deposit CGI script.	4073473.cif