Crystallography Open Database

Information card for entry 7104812

Preview

Coordinates	7104812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H33 B10 F4 Rh S2
Calculated formula	C14 H33 B10 F4 Rh S2
SMILES	[Rh]1234567([CH]89%10[BH]%11%121[BH]1%138[BH]8%149[BH]92%10[BH]2%10%14[BH]%14%138[C]8%121([S](C)C)[BH]13%11[B]492([S](C)C)[BH]%10%1481)[CH]1=[CH]5CC[CH]6=[CH]7CC1.F[B](F)(F)[F-]
Title of publication	Neutral nido-heteroboranes with non ionisable hydrogen as arenes in coordination
Authors of publication	Tutusaus, Oscar; Viñas, Clara; Kivekäs, Raikko; Sillanpää, Reijo; Teixidor, Francesc
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	19
Pages of publication	2458 - 2459
a	18.025 ± 0.0004 Å
b	9.7443 ± 0.0002 Å
c	13.7608 ± 0.0002 Å
α	90°
β	105.872 ± 0.0006°
γ	90°
Cell volume	2324.82 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
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
210720 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7104812, 7113820. Marking entry 7113820 as a duplicate of entry 7104812.	7104812.cif
180152	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 7/10/48.	7104812.cif
177054	2016-02-29	cif/7/10/48/ Fixing DOI for entry 7104812. Marking as duplicate.	7104812.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"	7104812.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7104812.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104812.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.	7104812.cif
919	2009-12-07	cif/7/ Fixing values that started with a square bracket ("[") in 36 series 7 files (enclosing such values in single quotes).	7104812.cif
841	2009-11-13	cif/7/ Adding files for the Chem-Comm-2003_18-22/ deposition.	7104812.cif