Crystallography Open Database

Information card for entry 7105749

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Coordinates	7105749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H188 Mn17 N19 Na O51
Calculated formula	C88 H163 Mn17 N13.5 Na O51
SMILES	C1C[O]2[Mn]345[O]6[Mn]789%10[O][Na]%11%12%13[O]=C(O[Mn]%146(OC(=[O]4)C(C)(C)C)[O]4%11[Mn]6%11%152[N]1(CC4)CC[O]%15[Mn]12([O]4[Mn]%15%16%17([O]86)[O]%10[Mn]68%10[N]%18%19CCO[Mn]%20%21%22([O]%17[Mn]%17([O]%15([Mn]4(N=N#N)(O%11)OC(=[O]2)C(C)(C)C)[Mn]2([O]9[Mn]4([O]3[Mn]([O]3[Mn]9%11[O]7[Mn]7%15([O]6[Mn]([O]=C(O7)C(C)(C)C)([O]%21C(=[O]%13%16)C(C)(C)C)(OC(=[O]%15)C(C)(C)C)OC(=[O]%20)C(C)(C)C)[O]%11CCN(CC3)CC[O]%149)([O]=C(C(C)(C)C)O5)([O]=C(C(C)(C)C)O4)N=N#N)([O]8CC%19)OC(=[O]2)C(C)(C)C)([O]=C(C(C)(C)C)O%17)[O]=CN(C)C)([O]%10CC%18)OC(=[O]%22)C(C)(C)C)[O]2CCN(CC[O]1[Mn]2N=N#N)CCO)[O]=C(C(C)(C)C)O%12)C(C)(C)C
Title of publication	Structural aesthetics in molecular 3d-metal cluster chemistry: mixed-valence Mn17, Mn18 and {Mn62}n complexes from the use of triethanolamine
Authors of publication	Theocharis Stamatatos; Dolos Foguet-Albiol; Wolfgang Wernsdorfer; Khalil Abboud; George Christou
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	274
a	17.463 ± 0.003 Å
b	18.144 ± 0.003 Å
c	46.054 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	14592 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1429
Residual factor for significantly intense reflections	0.0972
Weighted residual factors for significantly intense reflections	0.2053
Weighted residual factors for all reflections included in the refinement	0.2245
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180161 (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 7/10/57.	7105749.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.	7105749.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105749.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7105749.cif
5246	2010-12-22	../uploads/cif-deposit/cod/cif Adding structures of 7105749, 7105750, 7105751 via cif-deposit CGI script.	7105749.cif