Crystallography Open Database

Information card for entry 4322267

Preview

Coordinates	4322267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H83 Lu N8
Calculated formula	C51 H83 Lu N8
SMILES	[Lu]123([n]4ccc(cc4)C(C)(C)C)([n]4ccc(cc4)C(C)(C)C)([n]4c(cc(n14)C(C)(C)C)C(C)(C)C)([n]1c(cc(n21)C(C)(C)C)C(C)(C)C)n1c(cc([n]31)C(C)(C)C)C(C)(C)C
Title of publication	Synthesis, Structure, and Molecular Orbital Studies of Yttrium, Erbium, and Lutetium Complexes Bearing η2-Pyrazolato Ligands: Development of a New Class of Precursors for Doping Semiconductors
Authors of publication	Dirk Pfeiffer; Bhekumusa J. Ximba; Louise M. Liable-Sands; Arnold L. Rheingold; Mary Jane Heeg; David M. Coleman; H. Bernhard Schlegel; Thomas F. Kuech; Charles H. Winter
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4539 - 4548
a	19.052 ± 0.001 Å
b	21.658 ± 0.001 Å
c	26.677 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	11007.7 ± 0.9 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for all reflections	0.1115
Weighted residual factors for significantly intense reflections	0.0979
Goodness-of-fit parameter for all reflections	1.094
Goodness-of-fit parameter for significantly intense reflections	1.161
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
179325 (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 4/32/22.	4322267.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.	4322267.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322267.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322267.cif
20538	2011-06-11	../uploads/cif-deposit/cod/cif Adding structures of 4322267 via cif-deposit CGI script.	4322267.cif