Crystallography Open Database

Information card for entry 7108698

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Coordinates	7108698.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SC-EDG-07-2012-020966
Formula	C96 H170 Gd12 Mo4 N6 O82
Calculated formula	C94 H106 Gd12 Mo4 N6 O73
SMILES	[Gd]1234567[N]8=Cc9c(cccc9)[O]1[Gd]19%10%11%12%13[N](=Cc%14c(cccc%14)O1)CC1C[OH][Gd]%14%15%16%17%18%19([O]91)[O]1[Gd]9%20%21%22%23%24([O]%14[Mo]%14([O]%25[Gd]%26%27%28%29%30%31([O]%32[Gd]%33%34([N](=Cc%35c(cccc%35)O%33)CC%32C[OH]%26)([O]%26[Gd]%32%33%35%36([N](=Cc%37c%26cccc%37)CC%26C[OH][Gd]%37%38%39%40([N](=Cc%41c(cccc%41)[O]%37[Gd]%37%41%42%43%44%45[N](=Cc%46c(cccc%46)O%37)CC%37C[OH][Gd]%46%47%48%49%50([O]%41%37)([O]([Gd]%37%41([O]%14%46)([OH]%11%15)([O]%50C(=[O]%37)C)([O]=C(C)[O]%12%41)([O]=C(C)[O]%13%16)[O]%17C(=[O]%18)C)[Mo]([O]%40%42)(O6)=O)[OH]%43[Gd]6%11%25([O]%27[Mo]([O]%34%35)(O%39)=O)([O]%29C(=[O]6)C)([O]=C(C)[O]%44%11)([O]%47C(C)=[O]%48)[O]=C([O]%45%49)C)CC(C[OH]4)[O]3%38)([O]%33%26)[OH]7%36)([O]2C(C8)C[OH]%32)O[Mo]1([O]5%10)=O)([OH]9%28)([O]%22C(C)[OH]%21)[O]%30C(C)=[O]%23)[O]%24C(C)O%31)=O)[O]%19C(=[O]%20)C.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O
Title of publication	Molybdate templated assembly of Ln12Mo4-type clusters (Ln = Sm, Eu, Gd) containing a truncated tetrahedron core
Authors of publication	Yong Zheng; Qian-Chong Zhang; La-Sheng Long; Rong-Bin Huang; Achim Muller; Jurgen Schnack; Lan-Sun Zheng; Zhiping Zheng
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	36
a	22.539 ± 0.003 Å
b	27.768 ± 0.004 Å
c	28.619 ± 0.003 Å
α	90°
β	121.916 ± 0.008°
γ	90°
Cell volume	15204 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1043
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.1989
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
180190 (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 7/10/86.	7108698.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7108698.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.	7108698.cif
69203	2012-12-04	cif/ Adding structures of 7108698, 7108699, 7108700 via cif-deposit CGI script.	7108698.cif