Crystallography Open Database

Information card for entry 7102976

Preview

Coordinates	7102976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H94 Cl3 N6 O7 Rh3
Calculated formula	C97 H94 Cl3 N6 O7 Rh3
SMILES	[Rh]1([N]2=C3C(=C(C2=C(c2n1c(c(c2CC)CC)c1ccc(cc1)c1n2[Rh]([N]4C(=C(c2c(c1CC)CC)c1ccccc1)C(=C(C=4c1ccc(cc1)C1=[N]2[Rh](n4c(C(=C2C(=C1CC)CC)c1ccccc1)c(c(c4c1ccc3cc1)CC)CC)(C#[O])C#[O])CC)CC)(C#[O])C#[O])c1ccccc1)CC)CC)(C#[O])C#[O].C(Cl)(Cl)Cl.C(=O)(C)C
Title of publication	Synthesis and dynamic structure of multinuclear Rh complexes of porphyrinoids.
Authors of publication	Setsune, Jun-ichiro; Toda, Masayuki; Yoshida, Takafumi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	12
Pages of publication	1425 - 1427
a	10.392 ± 0.0006 Å
b	31.0783 ± 0.0017 Å
c	14.7868 ± 0.0008 Å
α	90°
β	109.944 ± 0.001°
γ	90°
Cell volume	4489.2 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
180131 (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 7/10/29.	7102976.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.	7102976.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102976.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.	7102976.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.	7102976.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	7102976.cif
686	2009-04-27	Depositing 857 CIFs from Chem-Comm-2008.	7102976.cif