Crystallography Open Database

Information card for entry 8100148

Preview

Coordinates	8100148.cif

Structure parameters

Formula	C19 H24 Cl5 N O3 Ru
Calculated formula	C19 H24 Cl5 N O3 Ru
SMILES	[Ru]123456([Cl][Ru]789%10%11([Cl]1)(Cl)[c]1([c]7([c]8([c]9([c]%10([c]%111C)C)C)C)C)C)(Cl)[c]1([c]6([c]5([c]4([c]3([c]21C)C)C)C)C)C.ClC(Cl)Cl.ClC(Cl)Cl.Oc1ccc(N(=O)=O)cc1.Oc1ccc(N(=O)=O)cc1
Title of publication	Crystal structure of di-μ-chloro-bis[chloro(η^6^-hexamethylbenzene) ruthenium(II)] - 4-nitrophenol - chloroform (1:2:2), [RuCl~2~(C~12~H~18~)] ~2~ · 2C~6~H~5~NO~3~ · 2CHCl~3~
Authors of publication	Dialer, Harald; Knizek, Jörg; Nöth, Heinrich; Beck, Wolfgang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	3
Pages of publication	311 - 313
a	19.0774 ± 0.0001 Å
b	10.2427 ± 0.0001 Å
c	23.7091 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4632.85 ± 0.08 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1095
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100148.cif
107141	2014-03-18	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100148.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100148.cif
1043	2010-03-18	Fixed tags from unrecognised-tag list	8100148.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.	8100148.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	8100148.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/'	8100148.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100148.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.	8100148.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)	8100148.cif