Crystallography Open Database

Information card for entry 7051208

Preview

Coordinates	7051208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H54 Cu F6 N2 O3 P
Calculated formula	C36 H54 Cu F6 N2 O3 P
SMILES	[Cu]12345[n]6c(ccc7[C@H]8C([C@@H]([C@@H](c67)C[CH]2=[CH2]3)C8)(C)C)c2[n]1c1c(cc2)[C@H]2C([C@@H]([C@@H]1C[CH]4=[CH2]5)C2)(C)C.[P](F)(F)(F)(F)(F)[F-].CCO.CCO.CCO
Title of publication	A stable chiral diolefin complex of CuI with predetermined configuration at the metal centre
Authors of publication	Fraysse, Sandrine; von Zelewsky, Alex; Stoeckli-Evans, Helen
Journal of publication	New Journal of Chemistry
Year of publication	2001
Journal volume	25
Journal issue	11
Pages of publication	1374
a	12.8728 ± 0.0011 Å
b	15.8948 ± 0.0012 Å
c	18.2031 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3724.5 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1819
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	0.65
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
180066 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/12.	7051208.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7051208.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051208.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051208.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7051208.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7051208.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7051208.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051208.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7051208.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7051208.cif