Crystallography Open Database

Information card for entry 7050887

Preview

Coordinates	7050887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H51 Cu2 O2 P3 Se2
Calculated formula	C58 H51 Cu2 O2 P3 Se2
SMILES	[Se]1([Cu]2([Se]([Cu]12[P](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C
Title of publication	Synthesis, structural characterization, photoluminescence and thermal properties of [(Ph3P)2Cu(??-SeC{O}R)2Cu(PPh3)]Electronic supplementary information (ESI) available: XRPD patterns and SEM images of the residues from pyrolysis of 1???6. See http://www.rsc.org/suppdata/nj/b2/b203466b/
Authors of publication	Lu, Zheng; Huang, Wei; Vittal, Jagadese J.
Journal of publication	New Journal of Chemistry
Year of publication	2002
Journal volume	26
Journal issue	9
Pages of publication	1122
a	19.4676 ± 0.0002 Å
b	14.5399 ± 0.0001 Å
c	20.0449 ± 0.0002 Å
α	90°
β	111.69 ± 0.001°
γ	90°
Cell volume	5272.12 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7050887.cif
180062	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 7/05/08.	7050887.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7050887.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050887.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050887.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.	7050887.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.	7050887.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7050887.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/'	7050887.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050887.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.	7050887.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)	7050887.cif