Crystallography Open Database

Information card for entry 7101214

Preview

Coordinates	7101214.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ru(NH3)4(H2O)(SO2)][CH3C6H4SO3]2
Formula	C14 H28 N4 O9 Ru S3
Calculated formula	C14 H28 N4 O9 Ru S3
SMILES	[Ru]([S](=O)=O)([NH3])([NH3])([NH3])([NH3])[OH2].S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C
Title of publication	Photocrystallographic structure determination of a new geometric isomer of [Ru(NH3)4(H2O)(η1-OSO)][MeC6H4SO3]2
Authors of publication	Bowes, Katharine F.; Cole, Jacqueline M.; Husheer, Shamus L. G.; Raithby, Paul R.; Savarese, Teresa L.; Sparkes, Hazel A.; Teat, Simon J.; Warren, John E.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2006
Journal issue	23
Pages of publication	2448 - 2450
a	6.67 ± 0.003 Å
b	13.076 ± 0.005 Å
c	13.586 ± 0.005 Å
α	94.352 ± 0.004°
β	92.738 ± 0.004°
γ	103.482 ± 0.004°
Cell volume	1146.4 ± 0.8 Å³
Cell temperature	13 ± 2 K
Ambient diffraction temperature	13 ± 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	0.0341
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.6896 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
208978 (current)	2018-07-11	cif/7/10/ Updating bibliography in entries 7100010, 7100014, 7100015, 7101146, 7101177, 7101178, 7101179, 7101180, 7101184, 7101213, 7101214, 7101240, 7101241, 7101244, 7101245, 7101246, 7101247, 7101248, 7101281, 7101282, 7101283, 7101284.	7101214.cif
180114	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/12.	7101214.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7101214.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101214.cif
91955	2013-12-31	cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number.	7101214.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101214.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7101214.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.	7101214.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	7101214.cif
271	2008-03-15	Adding CIF files from the Chem-Comm-2006-20_48/ deposion.	7101214.cif