Crystallography Open Database

Information card for entry 7106874

Preview

Coordinates	7106874.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7,8,15,16-tetrakis(4-pyridyl)tricycle(12,2,0,06,9) (3,4,11,12)tetra-aza-cyclohexadecane(2,5,10,13)tetraone, hexa hydrate
Chemical name	7,8,15,16-tetrakis(4-pyridyl)tricycle[12,2,0,06,9] [3,4,11,12]tetra-aza-cyclohexadecane[2,5,10,13]tetraone, hexa hydrate
Formula	C32 H40 N8 O10
Calculated formula	C32 H28 N8 O10
SMILES	c1cc(ccn1)[C@@H]1[C@H]2C(=O)NNC(=O)[C@H]3[C@H]([C@H](c4ccncc4)[C@@H]3c3ccncc3)C(=O)NNC(=O)[C@H]2[C@@H]1c1ccncc1.O.O.O.O.O.O
Title of publication	Weak Ag—Ag and Ag—Pi Interactions in Templating Regio Selective Single and Double [2+2] Reactions of N,N'-bis(3-(4-pyridyl)acryloyl)-hydrazine in the Solid State
Authors of publication	Ramkinkar Santra; Kaustuv Banerjee; Kumar Biradha
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	10740
a	17.253 ± 0.006 Å
b	12.694 ± 0.005 Å
c	17.639 ± 0.007 Å
α	90°
β	116.174 ± 0.011°
γ	90°
Cell volume	3467 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
180172 (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 7/10/68.	7106874.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7106874.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.	7106874.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106874.cif
27323	2011-09-30	../uploads/cif-deposit/cod/cif Adding structures of 7106871, 7106872, 7106873, 7106874, 7106875 via cif-deposit CGI script.	7106874.cif