Crystallography Open Database

Information card for entry 2104798

Preview

Coordinates	2104798.cif
Original IUCr paper	HTML

Structure parameters

Formula	C32 H49 Er N11 O23 P2
Calculated formula	C30 H44 Er N11 O22 P2
SMILES	[Er]123([O]=P(NC(=O)c4ccc(N(=O)=O)cc4)(N4CCOCC4)N4CCOCC4)([OH2])([O]=P(NC(=O)c4ccc(N(=O)=O)cc4)(N4CCOCC4)N4CCOCC4)([O]=N(=O)O1)([O]=N(=O)O2)ON(=[O]3)=O
Title of publication	Syntheses, spectroscopic study and X-ray crystallography of some new phosphoramidates and lanthanide(III) complexes of <i>N</i>-(4-nitrobenzoyl)-<i>N</i>',<i>N</i>''-bis(morpholino)phosphoric triamide
Authors of publication	Gholivand, Khodayar; Mostaanzadeh, Hossein; Koval, Tomas; Dusek, Michal; Erben, Mauricio F.; Stoeckli-Evans, Helen; Della Védova, Carlos O.
Journal of publication	Acta Crystallographica Section B
Year of publication	2010
Journal volume	66
Journal issue	4
Pages of publication	441 - 450
a	8.7152 ± 0.0004 Å
b	33.5889 ± 0.0014 Å
c	15.3815 ± 0.0008 Å
α	90°
β	92.113 ± 0.004°
γ	90°
Cell volume	4499.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104798.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 {}'	2104798.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104798.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104798.cif
1552	2010-10-08	cif/2/ Adding data from Acta-Cryst-B-2010_04/.	2104798.cif