Crystallography Open Database

Information card for entry 7102042

7102041 << 7102042 >> 7102043

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Coordinates	7102042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C228 H256 Fe4 N16 O52 Pt16
Calculated formula	C228 H248 Fe4 N16 O52 Pt16
SMILES	C12[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4(C5=[O][Pt]67%11%12[O]=C([c]%13%14[cH]%15[cH]%16[cH]%17[cH]%13[Fe]%13%18%19%20%14%15%16%17[c]%14(C%15=[O][Pt]%16%17%21%22[O]=C([c]%23%24[cH]%25[cH]%26[cH]%27[cH]%23[Fe]%23%28%29%30%24%25%26%27[c]%24(C%25=[O][Pt]%26%27%31%32[O]=C([c]%33%34[cH]%35[cH]%36[cH]%37[cH]%33[Fe]%33%38%39%40%34%35%36%37[c]%34(C%35=[O][Pt]%36%37%41(O1)[O]=C(O[Pt]1%42%37([O]=C(O[Pt]%37%43%441[N](=C(N(c1ccc(cc1)C(C)(C)C)[Pt]%36%44([O]=2)(OC(=[O]%43)C)[O]=C(C)O%41)c1ccccc1)CCC[N]%37=C(N%42c1ccc(cc1)C(C)(C)C)c1ccccc1)C)O%35)C)[cH]%33[cH]%38[cH]%39[cH]%40%34)O[Pt]12%32([N](=C(N%32CCC[N]%33=C(N(c%34ccc(cc%34)C(C)(C)C)[Pt]%34%31(O%25)([O]=C(O[Pt]2%32%33%34[O]=C(C)O1)C)OC(C)=[O]%27)c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)(C)C)[O]=C(O%26)C)[cH]%23[cH]%28[cH]%29[cH]%30%24)O[Pt]12%21([N](=C(N%21CCC[N]%23=C(N(c%24ccc(cc%24)C(C)(C)C)[Pt]%24%22(O%15)([O]=C(O%16)C)OC(C)=[O][Pt]2%21%23%24OC(=[O]1)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)(C)C)[O]=C(C)O%17)[cH]%13[cH]%18[cH]%19[cH]%20%14)O[Pt]12%12([N](=C(N%12CCC[N]%13=C(N(c%14ccc(cc%14)C(C)(C)C)[Pt]%14%11(O5)([O]=C(O[Pt]2%12%13%14[O]=C(C)O1)C)[O]=C(C)O7)c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)(C)C)[O]=C(O6)C)[cH]3[cH]8[cH]9[cH]%104.O.O.O.O
Title of publication	Tetraplatinum precursors for supramolecular assemblies: syntheses, crystal structures, and stereoselective self-assemblies of [Pt4(micro-OCOCH3)6(kappa4-N4-DArBp)] (DArBp = 1,3-bis(arylbenzamidinate)propane).
Authors of publication	Ohashi, Masato; Yagyu, Akihiro; Yamagata, Tsuneaki; Mashima, Kazushi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	29
Pages of publication	3103 - 3105
a	15.8027 ± 0.0014 Å
b	62.629 ± 0.006 Å
c	76.415 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	75628 ± 12 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.2413
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2284
Weighted residual factors for all reflections included in the refinement	0.3098
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7102042.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.	7102042.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102042.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.	7102042.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.	7102042.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7102042.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7102042.cif