Crystallography Open Database

Information card for entry 4322271

Preview

Coordinates	4322271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H47 Er N8
Calculated formula	C33 H47 Er N8
SMILES	c1(cc(C)[n]2[Er]34(n12)([n]1c(cc(C)n41)C)([n]1ccc(cc1)C(C)(C)C)([n]1c(cc(C)n31)C)[n]1ccc(cc1)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	13.6404 ± 0.0003 Å
b	13.6404 ± 0.0003 Å
c	19.1118 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3555.95 ± 0.13 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for all reflections	0.0831
Weighted residual factors for significantly intense reflections	0.0501
Goodness-of-fit parameter for all reflections	0.88
Goodness-of-fit parameter for significantly intense reflections	0.889
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.	4322271.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.	4322271.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322271.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322271.cif
20542	2011-06-11	../uploads/cif-deposit/cod/cif Adding structures of 4322271 via cif-deposit CGI script.	4322271.cif