Crystallography Open Database

Information card for entry 8101020

Preview

Coordinates	8101020.cif

Structure parameters

Formula	C22 H15 F6 N7 O12 Re2 S2
Calculated formula	C22 H15 F6 N7 O12 Re2 S2
SMILES	[Re]1([n]2c3[n]([Re]([n]4c3[n]1ccc4)([N]#CC)(C#[O])(C#[O])C#[O])ccc2)([N]#CC)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
Title of publication	Crystal structure of μ-2,2'-bipyrimidine-bis(acetonitrile)-hexacarbonyl- dirhenium(I) bis(trifluoromethanesulfonate) acetonitrile, (C~18~H~12~N~6~O~6~Re~2~)(CF~3~O~3~S)~2~(C~2~H~3~N)
Authors of publication	Aechter, Bernd; Polborn, Kurt; Beck, Wolfgang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	3
Pages of publication	409 - 410
a	15.267 ± 0.002 Å
b	12.554 ± 0.002 Å
c	19.924 ± 0.003 Å
α	90 ± 0.012°
β	111.876 ± 0.012°
γ	90 ± 0.011°
Cell volume	3543.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0829
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.	8101020.cif
103187	2014-02-27	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101020.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8101020.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101020.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.	8101020.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.	8101020.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/'	8101020.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101020.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.	8101020.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)	8101020.cif