Crystallography Open Database

Information card for entry 7114874

Preview

Coordinates	7114874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H29 Cl4 N4 O0.5
Calculated formula	C25 H28 Cl4 N4 O0.5
Title of publication	Anion directed assembly of a dinuclear double helicateElectronic supplementary information (ESI) available: Fig. S1: stereoviews showing the packing of 1 in the solid state. Fig. S2: partial 1H NMR spectra of L2 and 1 and their assignment. See http://www.rsc.org/suppdata/cc/b1/b106981k/
Authors of publication	Keegan, Jennifer; Kruger, Paul E.; Nieuwenhuyzen, Mark; Oâ€™Brien, John; Martin, Noreen
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	21
Pages of publication	2192
a	17.656 ± 0.004 Å
b	24.275 ± 0.006 Å
c	12.263 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5256 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1092
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7114874.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 {}'	7114874.cif
118387	2014-06-30	cif/ Adding structures of 7114873, 7114874 via cif-deposit CGI script.	7114874.cif