Crystallography Open Database

Information card for entry 7110141

Preview

Coordinates	7110141.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 6
Formula	C47 H66 Cl5 N Na3 O7.5
Calculated formula	C47 H66 Cl5 N Na3 O7.5
SMILES	C1[NH]2Cc3c([O]4[Na]56([O](c7c(C2)cc(cc7C)C)[Na]2([O](c7c1cc(cc7C)C)[Na]4([O]52c1c(c(c(c(c1[Cl]6)Cl)Cl)Cl)Cl)[O](CC)CC)[O](CC)CC)[O](CC)CC)c(cc(c3)C)C.C(C)OCC
Title of publication	Unprecedented participation of a four-coordinate hydrogen atom in the cubane core of lithium and sodium phenolates
Authors of publication	David M. Cousins; Matthew G. Davidson; Daniel Garcia-Vivo
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	11809
a	12.851 ± 0.0003 Å
b	20.659 ± 0.0005 Å
c	21.281 ± 0.0005 Å
α	107.177 ± 0.001°
β	90.768 ± 0.001°
γ	92.202 ± 0.002°
Cell volume	5392.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1766
Residual factor for significantly intense reflections	0.1079
Weighted residual factors for significantly intense reflections	0.2834
Weighted residual factors for all reflections included in the refinement	0.3557
Goodness-of-fit parameter for all reflections included in the refinement	1.471
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
287753 (current)	2023-11-23	Fixing Z values and formulae	7110141.cif
180215	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/01.	7110141.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.	7110141.cif
91912	2013-12-19	cif/ Adding structures of 7110138, 7110139, 7110140, 7110141 via cif-deposit CGI script.	7110141.cif