Crystallography Open Database

Information card for entry 7008936

Preview

Coordinates	7008936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H33 Dy2 N15 O18
Calculated formula	C45 H33 Dy2 N15 O18
SMILES	[Dy]123456([n]7ccccc7c7[n]1c(ccc7)c1[n]2cccc1)([n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1)(ON(=[O]5)=O)ON(=[O]6)=O.[Dy]12345([n]6ccccc6c6[n]1c(ccc6)c1[n]2cccc1)(ON(=[O]3)=O)([O]=N(=O)O4)(ON(=O)=O)ON(=[O]5)=O
Title of publication	Separation of americium(III) from europium(III) with tridentate heterocyclic nitrogen ligands and crystallographic studies of complexes formed by 2,2'∶6',2″-terpyridine with the lanthanides
Authors of publication	Drew, Michael G. B.; Iveson, Peter B.; Hudson, Michael J.; Liljenzin, Jan Olov; Spjuth, Lena; Cordier, Pierre-Yves; Enarsson, Åsa; Hill, Clément; Madic, Charles
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	5
Pages of publication	821
a	10.452 ± 0.013 Å
b	15.531 ± 0.017 Å
c	16.107 ± 0.019 Å
α	101.062 ± 0.01°
β	106.144 ± 0.01°
γ	95.838 ± 0.01°
Cell volume	2431 ± 5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1214
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.2
Weighted residual factors for all reflections included in the refinement	0.2306
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	7008936.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.	7008936.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008936.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008936.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7008936.cif