Crystallography Open Database

Information card for entry 7108700

Preview

Coordinates	7108700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H170 Mo4 N6 O82 Sm12
Calculated formula	C96 H106 Mo4 N6 O77 Sm12
SMILES	[Sm]1234567[N]8=Cc9c(cccc9)[O]1[Sm]19%10%11%12%13[N](=Cc%14c(cccc%14)O1)C[C@@H]1C[OH][Sm]%14%15%16%17%18%19([O]91)[O]1[Sm]9%20%21%22%23%24([O@@H]%25[Sm]%26%27%28%29%30([N](=Cc%31c(cccc%31)O%30)C[C@@H]%30C[OH][Sm]%31%32%25%33([O]%26%30)([O]%25[Sm]%30%26%34%35%36%37([O@@H]%38[Sm]%39%40%41%42%43([N](=Cc%44c(cccc%44)O%41)C[C@@H]%41C[OH][Sm]%44%45%38%46([O]%42%41)([O]([Sm]%38%41([O]%46[Mo](=O)([O]%19%24)[O]%33%37)([O@H]%11%14)([O]%45C(=[O]%38)C)([O]=C(C)[O]%12%41)([O]=C([O]%13%15)C)[O]%16C(C)=[O]%17)[Mo@@]([O]%43[Sm]%11%12%13%14%15([N](=Cc%16c(cccc%16)[O]%40%12)C[C@H](C[OH]4)[O]3%13)[O]3[Sm]4%12([N](=Cc%13c(cccc%13)[O]%29%12)C[C@@H]3C[OH]%11)([O]2[C@H](C8)C[OH]4)(O[Mo@@]1([O]5%10)=O)([O]%27[Mo@]%25(O%14)=O)[O@H]7%15)(O6)=O)([O]%39C(C)=[O]%35)[O]%36C(C)=[O]%44)[O]%34C(C)=[O]%26)[O]%31C(=[O]%30)C)([O]%28C(C)=[O]%21)[O]%22C(C)=[O]%32)[O]%20C(=[O]%23)C)[O]%18C(=[O]9)C.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.[Sm]1234567[N]8=Cc9c(cccc9)[O]1[Sm]19%10%11%12%13[N](=Cc%14c(cccc%14)O1)C[C@H]1C[OH][Sm]%14%15%16%17%18%19([O]91)[O]1[Sm]9%20%21%22%23%24([O@H]%25[Sm]%26%27%28%29%30([N](=Cc%31c(cccc%31)O%30)C[C@H]%30C[OH][Sm]%31%32%25%33([O]%26%30)([O]%25[Sm]%30%26%34%35%36%37([O@H]%38[Sm]%39%40%41%42%43([N](=Cc%44c(cccc%44)O%41)C[C@H]%41C[OH][Sm]%44%45%38%46([O]%42%41)([O]([Sm]%38%41([O]%46[Mo](=O)([O]%19%24)[O]%33%37)([O@@H]%11%14)([O]%45C(=[O]%38)C)([O]=C(C)[O]%12%41)([O]=C([O]%13%15)C)[O]%16C(C)=[O]%17)[Mo@]([O]%43[Sm]%11%12%13%14%15([N](=Cc%16c(cccc%16)[O]%40%12)C[C@@H](C[OH]4)[O]3%13)[O]3[Sm]4%12([N](=Cc%13c(cccc%13)[O]%29%12)C[C@H]3C[OH]%11)([O]2[C@@H](C8)C[OH]4)(O[Mo@]1([O]5%10)=O)([O]%27[Mo@@]%25(O%14)=O)[O@@H]7%15)(O6)=O)([O]%39C(C)=[O]%35)[O]%36C(C)=[O]%44)[O]%34C(C)=[O]%26)[O]%31C(=[O]%30)C)([O]%28C(C)=[O]%21)[O]%22C(C)=[O]%32)[O]%20C(=[O]%23)C)[O]%18C(=[O]9)C.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.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	22.588 ± 0.0002 Å
b	27.831 ± 0.0003 Å
c	28.6716 ± 0.0004 Å
α	90°
β	121.965 ± 0.001°
γ	90°
Cell volume	15291.3 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0605
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
180191 (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 7/10/87.	7108700.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 {}'	7108700.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.	7108700.cif
69203	2012-12-04	cif/ Adding structures of 7108698, 7108699, 7108700 via cif-deposit CGI script.	7108700.cif