Crystallography Open Database

Information card for entry 7104094

Preview

Coordinates	7104094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 Mn2 O4
Calculated formula	C48 H38 Mn2 O4
SMILES	[Mn]12345(C#[O])(C#[O])([C](#[C]1C(=C([C]1#[C]([Mn]67891(C#[O])(C#[O])[c]1([cH]6[cH]7[cH]8[cH]91)C)c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)[c]1([cH]2[cH]3[cH]4[cH]51)C
Title of publication	Electrocatalytic dimerisation of non-heteroatom-substituted manganese alkynylcarbene complexes.
Authors of publication	Ortin, Yannick; Sournia-Saquet, Alix; Lugan, Noël; Mathieu, René
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
Journal issue	9
Pages of publication	1060 - 1061
a	11.3732 ± 0.0016 Å
b	18.282 ± 0.003 Å
c	19.26 ± 0.005 Å
α	90°
β	106.65 ± 0.02°
γ	90°
Cell volume	3836.8 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7113887
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7104094.cif
180143	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 7/10/40.	7104094.cif
177001	2016-02-26	cif/7/10/40/ Fixing DOIs for entries 710409[34]. Marking as duplicates.	7104094.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.	7104094.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104094.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.	7104094.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7104094.cif