Crystallography Open Database

Information card for entry 7110385

Preview

Coordinates	7110385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H78 Cl3 N16 Nd O15
Calculated formula	C64 H72 Cl3 N16 Nd O15
SMILES	[Nd]123456([N](Cc7[n]1c1ccccc1[nH]7)(Cc1[n]2c2ccccc2[nH]1)Cc1[n]3c2c([nH]1)cccc2)[N](Cc1[n]4c2ccccc2[nH]1)(Cc1[n]5c2c([nH]1)cccc2)Cc1[n]6c2ccccc2[nH]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)CC.O(CC)CC.O(CC)CC.N#CC.N#CC
Title of publication	Strong intramolecular π‒π interactions favor the formation of 2:1 (L:M) lanthanide complexes of tris(2-benzimidazolylmethyl)amine
Authors of publication	Wietzke, Raphaël; Mazzanti, Marinella
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	2
Pages of publication	209
a	18.2235 ± 0.0007 Å
b	24.8434 ± 0.001 Å
c	16.8575 ± 0.0007 Å
α	90°
β	111.793 ± 0.001°
γ	90°
Cell volume	7086.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1278
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for all reflections	0.1592
Weighted residual factors for significantly intense reflections	0.125
Goodness-of-fit parameter for all reflections	1.12
Goodness-of-fit parameter for significantly intense reflections	1.146
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
180217 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/03.	7110385.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110385.cif
95036	2014-01-28	cif/ Adding structures of 7110384, 7110385, 7110386, 7110387 via cif-deposit CGI script.	7110385.cif