Crystallography Open Database

Information card for entry 7105117

Preview

Coordinates	7105117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H60 Cl2 Hg N4 O8
Calculated formula	C66 H60 Cl2 Hg N4 O8
SMILES	[Hg](Cl)(Cl)([n]1ccc(cc1)C(=O)Oc1ccc2c(c1)[C@@]1(CC2(C)C)CC(c2c1cc(cc2)OC(=O)c1ccncc1)(C)C)[n]1ccc(cc1)C(=O)Oc1cc2c(cc1)C(C[C@@]12CC(c2c1cc(cc2)OC(=O)c1ccncc1)(C)C)(C)C
Title of publication	Molecular tectonics: from 1-D interwoven racemic chains to quadruple-stranded helices.
Authors of publication	Lin, Mei-Jin; Jouaiti, Abdelaziz; Kyritsakas, Nathalie; Hosseini, Mir Wais
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	46
Journal issue	1
Pages of publication	115 - 117
a	13.1808 ± 0.0012 Å
b	14.0766 ± 0.0012 Å
c	17.3666 ± 0.0015 Å
α	67.326 ± 0.002°
β	89.185 ± 0.002°
γ	76.7 ± 0.003°
Cell volume	2883.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
180155 (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 7/10/51.	7105117.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 {}'	7105117.cif
106664	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly.	7105117.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105117.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7105117.cif
969	2010-02-01	cod/cif/ Depositing CIFs from Chem-Comm-2010_1-5 processing directory.	7105117.cif