Crystallography Open Database

Information card for entry 7105395

Preview

Coordinates	7105395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H45 Fe3 Na3 O5 S6 Sn3
Calculated formula	C36 H39.5 Fe3 Na3 O5 S6 Sn3
SMILES	[Sn]1(S[Sn](S[Sn](S1)([S-])[c]12[Fe]3456789([cH]%10[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29)([S-])[cH]12[cH]3[cH]4[cH]5[cH]2[Fe]26783451[cH]1[cH]2[cH]6[cH]7[cH]81)([S-])[c]12[cH]3[Fe]4567891([cH]1[cH]7[cH]6[cH]5[cH]41)[cH]3[cH]8[cH]29.[Na+].[Na+].[Na+].O.O.O.O=C(C)C.C(=O)(C)C
Title of publication	Synthesis and reactivity of ferrocenyl functionalized Sn/S cages
Authors of publication	Pöhlker, Christopher; Schellenberg, Inga; Pöttgen, Rainer; Dehnen, Stefanie
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	15
Pages of publication	2605
a	12.83 ± 0.003 Å
b	18.538 ± 0.004 Å
c	20.011 ± 0.004 Å
α	79.7 ± 0.03°
β	81.3 ± 0.03°
γ	81.1 ± 0.03°
Cell volume	4588.8 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
290444 (current)	2024-03-12	cif/7: Fixing Z values and formulae	7105395.cif
180157	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 7/10/53.	7105395.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.	7105395.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105395.cif
1086	2010-04-11	cif/2/, cif/7/ Depositing CIFs from Acta-Cryst-C-2010_03/, Acta-Cryst-E-2010_03/ and Chem-Comm-2010_12-16/ processing directories.	7105395.cif