Crystallography Open Database

Information card for entry 7108965

Preview

Coordinates	7108965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H72 Cl Ho2 N8 Na3 O32
Calculated formula	C40 H64 Cl Ho2 N8 Na3 O32
SMILES	C1C[N]23CC[N]45[Ho]6783([N]1(CC[N]8(CC4)[C@H](C)C(O7)=O)[C@@H](C(O6)=O)C)(OC([C@H]2C)=O)([OH2])OC(=O)[C@H]5C.[Cl-].O.[Na+].O.[Na+].[N]123CC[N]45CC[N]67[C@H](C)C(=O)O[Ho]8356(OC(=O)[C@H]4C)(OC(=O)[C@H]2C)OC(=O)[C@@H](C)[N]8(CC1)CC7.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O
Title of publication	Picture of a chelate in exchange: the crystal structure of NaHoDOTMA, a 'semi'-hydrated chelate
Authors of publication	Katherine M. Payne; Edward J. Valente; Silvio Aime; Mauro Botta; Mark Woods
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	2320
a	18.5845 ± 0.0003 Å
b	18.6061 ± 0.0006 Å
c	18.9964 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6568.7 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	7
Space group number	21
Hermann-Mauguin space group symbol	C 2 2 2
Hall space group symbol	C 2 2
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
180193 (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 7/10/89.	7108965.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.	7108965.cif
74535	2013-02-27	cif/ Adding structures of 7108965 via cif-deposit CGI script.	7108965.cif