Crystallography Open Database

Information card for entry 7102552

Preview

Coordinates	7102552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H100 O8 S8 Ti2
Calculated formula	C90 H99 O8 S8 Ti2
SMILES	[Ti]124567(Oc8c3Sc9c(O1)c(Sc1c(O)c(Sc%10c(O2)c(Sc8cc(c3)C(C)(C)C)cc(C(C)(C)C)c%10)cc(C(C)(C)C)c1)cc(C(C)(C)C)c9)[cH]1[cH]4[cH]5[cH]6[cH]71
Title of publication	Ti-Mo heterobimetallic thiacalix[4]arene complex containing an unusual alpha-agostic micro2-eta5:eta2-cyclopentadienyl ligand.
Authors of publication	Takemoto, Shin; Tanaka, Shinpei; Mizobe, Yasushi; Hidai, Masanobu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	7
Pages of publication	838 - 839
a	13.483 ± 0.003 Å
b	16.93 ± 0.008 Å
c	20.649 ± 0.006 Å
α	109.9 ± 0.03°
β	95.721 ± 0.019°
γ	93.84 ± 0.03°
Cell volume	4384 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1496
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1818
Weighted residual factors for all reflections included in the refinement	0.2249
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180127 (current)	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 7/10/25.	7102552.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.	7102552.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102552.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.	7102552.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.	7102552.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	7102552.cif
603	2009-03-27	Adding files from the Chem-Comm-2004/ deposition.	7102552.cif