Crystallography Open Database

Information card for entry 7110624

Preview

Coordinates	7110624.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dodecakis(N,N-diisopropylcarbamato)tetragadolinium(iii)
Formula	C84 H168 Gd4 N12 O24
Calculated formula	C84 H168 Gd4 N12 O24
SMILES	C1(=[O]2[Gd]3456([O]=C(N(C(C)C)C(C)C)O6)OC(=[O]6[Gd]789([O]=C(N(C(C)C)C(C)C)O9)(O1)[O]1C(=[O][Gd]92([O]=C(N(C(C)C)C(C)C)O9)([O]3C(N(C(C)C)C(C)C)=[O][Gd]261([O]=C(N(C(C)C)C(C)C)O2)([O]=C(O4)N(C(C)C)C(C)C)OC(N(C(C)C)C(C)C)=[O]8)(OC(N(C(C)C)C(C)C)=[O]7)OC(N(C(C)C)C(C)C)=[O]5)N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C
Title of publication	Isotypical N,N-dialkylcarbamato lanthanide complexes covering a range of 11 atomic numbers: direct experimental assessment of the lanthanide contraction in trivalent molecular compounds
Authors of publication	Abram, Ulrich; Dell’Amico, Daniela Belli; Calderazzo, Fausto; Porta, Cinzia Della; Merigo, Alessandra; Englert, Ulli; Marchetti, Fabio
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	20
Pages of publication	2053
a	29.041 ± 0.008 Å
b	19.676 ± 0.002 Å
c	23.17 ± 0.008 Å
α	90°
β	107.52 ± 0.01°
γ	90°
Cell volume	12625 ± 6 Å³
Cell temperature	203 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for all reflections	0.1332
Weighted residual factors for significantly intense reflections	0.1209
Goodness-of-fit parameter for all reflections	1.056
Goodness-of-fit parameter for significantly intense reflections	1.267
Diffraction radiation wavelength	0.7093 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180220 (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 7/11/06.	7110624.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.	7110624.cif
95533	2014-01-28	cif/ Adding structures of 7110623, 7110624, 7110625 via cif-deposit CGI script.	7110624.cif