Crystallography Open Database

Information card for entry 7106117

Preview

Coordinates	7106117.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C47 H48 Ag Cl F3 N2 O5 P3 S
Calculated formula	C47 H48 Ag Cl F3 N2 O5 P3 S
SMILES	[Ag]12([P](c3ccccc3)(c3ccccc3)c3ccccc3N3[P]1(Cl)N(CC3)c1ccccc1[P]2(c1ccccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F.O1CCCC1.O1CCCC1
Title of publication	Guilty as charged: non-innocent behavior by a pincer ligand featuring a central cationic phosphenium donor
Authors of publication	Gregory S. Day; Baofei Pan; Daniel L. Kellenberger; Bruce M. Foxman; Christine M. Thomas
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	3634
a	11.9962 ± 0.0005 Å
b	15.9208 ± 0.0007 Å
c	25.0428 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4782.9 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	9
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.1126
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	0.9531
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.	7106117.cif
288252	2023-12-12	cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9842. This change affected only the misspelt variants of the '_diffrn_measurement_device_type' data name.	7106117.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7106117.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.	7106117.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106117.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7106117.cif
16276	2011-03-22	../uploads/cif-deposit/cod/cif Adding structures of 7106116, 7106117, 7106118 via cif-deposit CGI script.	7106117.cif