Crystallography Open Database

Information card for entry 7105399

Preview

Coordinates	7105399.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C56 H40 Ho2 Na2 O16
Calculated formula	C56 H40 Ho2 Na2 O16
SMILES	C1(=[O][Ho]2345([O]=C(c6ccccc6)O[Ho]67(O1)(OC(=[O]7)c1ccccc1)([O]=C(O6)c1ccccc1)([O]=C(c1ccccc1)O2)[O]=C(c1ccccc1)O3)(OC(=[O]4)c1ccccc1)[O]=C(c1ccccc1)O5)c1ccccc1.[Na+].[Na+]
Title of publication	[LnNa(PhCO2)4] (Ln = Ho, Dy): the first examples of chiral srs 3D networks constructed using the monotopic benzoate ligand
Authors of publication	Majeed, Zeeshan; Mondal, Kartik C.; Kostakis, George E.; Lan, Yanhua; Anson, Christopher E.; Powell, Annie K.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2010
Journal volume	46
Journal issue	15
Pages of publication	2551 - 2553
a	16.1249 ± 0.0003 Å
b	16.1249 ± 0.0003 Å
c	19.506 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5071.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0243
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7105399.cif
287753	2023-11-23	Fixing Z values and formulae	7105399.cif
210627	2018-09-09	cif/7/ Updating bibliography in entries 7105399-7105400, 7112777-7112778. Marking entries 7112777-7112778 as duplicates of entries 7105399-7105400.	7105399.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.	7105399.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.	7105399.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105399.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.	7105399.cif