Crystallography Open Database

Information card for entry 8101417

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Coordinates	8101417.cif

Structure parameters

Chemical name	[(phenanthroline)(1-phenyl)-4,4,4-trifluoro-1,3-butanedianto)(O-nitrato)- copper(II)]
Formula	C22 H14 Cu F3 N3 O5
Calculated formula	C22 H14 Cu F3 N3 O5
SMILES	[Cu]12(OC(=CC(=[O]1)C(F)(F)F)c1ccccc1)([n]1c3c(ccc1)ccc1ccc[n]2c31)ON(=O)=O
Title of publication	Crystal structure of [(phenanthroline)(1-phenyl-4,4,4-trifluoro-1, 3-butanedionato)(O-nitrato)copper(II)], CuF~3~O~2~N~2~C~22~H~14~[NO~3~]
Authors of publication	Voutsas, G. P.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	1999
Journal volume	214
Journal issue	1
Pages of publication	31 - 32
a	9.923 Å
b	15.437 Å
c	13.731 Å
α	90°
β	99.01°
γ	90°
Cell volume	2077.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1279
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101417.cif
102498	2014-02-20	cif/8/10/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page.	8101417.cif
100404	2014-02-06	cif/8/10/14/ (antanas@lokys.ibt.lt) Adding title, authors, volume, issue and pages.	8101417.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101417.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.	8101417.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.	8101417.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/'	8101417.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101417.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.	8101417.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)	8101417.cif