Crystallography Open Database

Information card for entry 7103835

Preview

Coordinates	7103835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H75 Br6 Cl2 In2 Mg2 N O6 Si
Calculated formula	C39 H75 Br6 Cl2 In2 Mg2 N O6 Si
SMILES	C12(C(=C([C]3(=[C]1(C)[In]3(N(C(C)(C)C)[Si]2(C)C)(Br)Br)C)C)C)[In](Br)(Br)Br.C1CCC[O]1[Mg]12([O]3CCCC3)([O]3CCCC3)[Br][Mg]([O]3CCCC3)([O]3CCCC3)([O]3CCCC3)([Cl]2)[Cl]1
Title of publication	An unprecedented mode of ligation for a bridged amido-cyclopentadienide (constrained geometry) ligand; π-olefinic interactions with gallium and indium
Authors of publication	Pietryga, Jeffrey M.; Jones, Jamie N.; Mullins, Lucille A.; Wiacek, Robert J.; Cowley, Alan H.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	16
Pages of publication	2072 - 2073
a	20.235 ± 0.004 Å
b	19.009 ± 0.004 Å
c	15.175 ± 0.003 Å
α	90°
β	102.65 ± 0.03°
γ	90°
Cell volume	5695 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	9
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	0.0899
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1572
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
210595 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103834-7103835, 7113585-7113588. Marking entries 7113587-7113588 as duplicates of entries 7103834-7103835.	7103835.cif
205752	2018-01-26	cif/7 Fixing some Z values and formulae	7103835.cif
180141	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 7/10/38.	7103835.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.	7103835.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103835.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.	7103835.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103835.cif