Crystallography Open Database

Information card for entry 7105660

Preview

Coordinates	7105660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C456 H624 Cu24 O120 Si24
Calculated formula	C456 H576 Cu24 O120 Si24
SMILES	C12c3cc(cc(c3)C3=[O][Cu]456(OC7=[O][Cu]84(O3)([OH2])[O]=C(c3cc(cc(C4=[O][Cu]9%10%11(OC%12=[O][Cu]%139(O4)([OH2])[O]=C(c4cc(cc(c4)C4=[O][Cu]9%14%15([O]=C%16c%17cc(cc(C%18=[O][Cu]%19%20%21([O]=C%22c%23cc(cc(c%23)C%23=[O][Cu]%24%25%26([O]=C%27c%28cc(cc(C%29=[O][Cu]%30%31%32([O]=C%33O[Cu]%30(O%29)([OH2])([O]=C(c%29cc(cc(c%29)C%29=[O][Cu]%30%34%35([O]=C%36c%37cc(cc(C%38=[O][Cu]%39%40%41([O]=C%42c%43cc(cc(c%43)C%43=[O][Cu]%44%45%46([O]=C%47c%48cc(cc(C%49=[O][Cu]%50%51%52([O]=C(O[Cu]%50(O%49)([OH2])([O]=C(c%49cc(cc(c%49)C%49=[O][Cu]%50%53%54([O]=C(c%55cc(cc(C%56=[O][Cu]%57%58(O1)([O]=C1O[Cu]%57(O2)([OH2])(O%56)[O]=C(O%58)c2cc(C(=[O]%19)O[Cu]%20(O%22)([OH2])(O%18)[O]=C(O%21)c%18cc(C(=[O]%39)O[Cu]%40(O%42)([OH2])(O%38)[O]=C(O%41)c%19cc1cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c%19)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c%18)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2)[OH2])c%55)C#C[Si](C(C)C)(C(C)C)C(C)C)O[Cu]%54(O%49)([O]=C(O%50)c1cc(C(=[O]%45)O[Cu]%46(O%43)(O%47)([O]=C(O%44)c2cc(C(O%34)=[O][Cu]%35(O%29)(O%36)([O]=C(O%30)c%18cc(C(O%25)=[O][Cu]%26(O%23)(O%27)([O]=C(O%24)c%19cc(C(O%14)=[O][Cu]%15(O4)(O%16)([O]=C(O9)c4cc(C(=[O]6)O8)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4)[OH2])cc(c%19)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c%18)[OH2])cc(c2)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1)([O]=C(O%53)c1cc7cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1)[OH2])[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)O%51)OC(=[O]%52)c1cc%33cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1)c1cc(C(=[O]%11)O%13)cc(c1)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])c%48)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])c%37)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)O%31)[O]=C(O%32)c1cc%12cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1)[OH2])c%28)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])c%17)C#C[Si](C(C)C)(C(C)C)C(C)C)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C)O%10)[OH2])c3)C#C[Si](C(C)C)(C(C)C)C(C)C)O5)[OH2])C#C[Si](C(C)C)(C(C)C)C(C)C
Title of publication	Thermosensitive gating effect and selective gas adsorption in a porous coordination nanocage.
Authors of publication	Zhao, Dan; Yuan, Daqiang; Krishna, Rajamani; van Baten, Jasper M.; Zhou, Hong-Cai
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	39
Pages of publication	7352 - 7354
a	51.642 ± 0.005 Å
b	51.642 ± 0.005 Å
c	33.245 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	76783 ± 14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.4749
Residual factor for significantly intense reflections	0.4492
Weighted residual factors for significantly intense reflections	0.7748
Weighted residual factors for all reflections included in the refinement	0.7951
Goodness-of-fit parameter for all reflections included in the refinement	3.422
Diffraction radiation wavelength	0.42318 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180160 (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 7/10/56.	7105660.cif
112464	2014-05-01	cif/ Updating files of 7105660 Original log message: Adding full bibliography for 7105660.cif.	7105660.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.	7105660.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105660.cif
1740	2010-11-03	../uploads/cif-deposit/cod/cif Adding structures of 7105660 via cif-deposit CGI script.	7105660.cif