Crystallography Open Database

Information card for entry 7027676

Preview

Coordinates	7027676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H66 La Li N4 O19 P4
Calculated formula	C36 H44 La N4 O18.675 P4
Title of publication	Synthesis, crystal structures and NMR and luminescence spectra of lanthanide complexes of 1,4,7,10-tetraazacyclododecane with N-methylene(phenyl)phosphinic acid pendant arms †
Authors of publication	Rohovec, Jan; Vojtíšek, Pavel; Hermann, Petr; Mosinger, Jiří; Žák, Zdirad; Lukeš, Ivan
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	20
Pages of publication	3585
a	24.145 ± 0.002 Å
b	24.458 ± 0.001 Å
c	20.16 ± 0.002 Å
α	90°
β	113.855 ± 0.009°
γ	90°
Cell volume	10888.2 ± 1.7 Å³
Cell temperature	170 ± 1 K
Ambient diffraction temperature	170 ± 1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.156
Residual factor for significantly intense reflections	0.1239
Weighted residual factors for significantly intense reflections	0.3412
Weighted residual factors for all reflections included in the refinement	0.3942
Goodness-of-fit parameter for all reflections included in the refinement	1.546
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
179982 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/76.	7027676.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 {}'	7027676.cif
95641	2014-01-28	cif/ Adding structures of 7027675, 7027676 via cif-deposit CGI script.	7027676.cif