Crystallography Open Database

Information card for entry 7050886

Preview

Coordinates	7050886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H59 Cu2 O2 P3 Se2
Calculated formula	C70 H59 Cu2 O2 P3 Se2
SMILES	[Cu]12([Cu]([Se]1C(=O)c1ccc(cc1)C)([Se]2C(=O)c1ccc(cc1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
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	10.8966 ± 0.0001 Å
b	12.9988 ± 0.0002 Å
c	22.3564 ± 0.0003 Å
α	90.883 ± 0.001°
β	101.145 ± 0.001°
γ	99.031 ± 0.001°
Cell volume	3064.97 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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.	7050886.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.	7050886.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"	7050886.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050886.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050886.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.	7050886.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.	7050886.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/'	7050886.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050886.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.	7050886.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)	7050886.cif