Crystallography Open Database

Information card for entry 7108210

Preview

Coordinates	7108210.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C96 H138 N6 O7 U2
Calculated formula	C96 H138 N6 O7 U2
SMILES	C1C[N]23CC[N]45[U]2(Oc2c(C3)cc(cc2CC(C)(C)C)C)(O[U]2367[N]8(CCN(CC[N]2(CC8)Cc2c(O7)c(cc(c2)C)CC(C)(C)C)Cc2c(O6)c(cc(c2)C)CC(C)(C)C)Cc2c(O3)c(cc(c2)C)CC(C)(C)C)(Oc2c(C5)cc(cc2CC(C)(C)C)C)Oc2c(CN1CC4)cc(cc2CC(C)(C)C)C.c1ccccc1
Title of publication	Uranium-Mediated Reductive Conversion of CO2 to CO and Carbonate in a Single-Vessel, Closed Synthetic Cycle
Authors of publication	Anna-Corina Schmidt; Alexey V. Nizovtsev; Andreas Scheurer; Frank W. Heinemann; Karsten Meyer
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	8634
a	16.3 ± 0.002 Å
b	21.497 ± 0.003 Å
c	25.42 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8907 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7108210.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7108210.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.	7108210.cif
64456	2012-08-15	cif/ Adding structures of 7108209, 7108210, 7108211, 7108212 via cif-deposit CGI script.	7108210.cif