Crystallography Open Database

Information card for entry 4321441

Preview

Coordinates	4321441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H64 F9 La N8 O17 S3
Calculated formula	C35 H64 F9 La N8 O17 S3
SMILES	[La]1234([O]=C(N(C)C)CCC(=[O]1)N(C)C)([O]=C(N(C)C)CCC(=[O]2)N(C)C)([O]=C(N(C)C)CCC(=[O]3)N(C)C)[O]=C(N(C)C)CCC(=[O]4)N(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Coordination of Lanthanide Triflates and Perchlorates with N,N,N',N'-Tetramethylsuccinamide
Authors of publication	Brian M. Rapko; Bruce K. McNamara; Robin D. Rogers; Grant A. Broker; Gregg J. Lumetta; Benjamin P. Hay
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4858 - 4867
a	11.0952 ± 0.0002 Å
b	19.2672 ± 0.0002 Å
c	24.9759 ± 0.0003 Å
α	90°
β	90.637 ± 0.001°
γ	90°
Cell volume	5338.85 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0625
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for all reflections	0.107
Weighted residual factors for significantly intense reflections	0.0901
Goodness-of-fit parameter for all reflections	1.056
Goodness-of-fit parameter for significantly intense reflections	1.039
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
179317 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/14.	4321441.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.	4321441.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321441.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321441.cif
18812	2011-05-04	../uploads/cif-deposit/cod/cif Adding structures of 4321441 via cif-deposit CGI script.	4321441.cif