Crystallography Open Database

Information card for entry 4319175

4319174 << 4319175 >> 4319176

Preview

Coordinates	4319175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H108 K3 N6 O18 Se5 Tl5
Calculated formula	C56.13 K3 N7.57 O18 Se5 Tl5
Title of publication	First Examples of Thallium Chalcogenide Cages. Syntheses,77Se,203Tl, and 205Tl NMR Study of the Tl4Se54- and Tl4Se64- Anions, the X-ray Crystal Structure of (2,2,2-crypt-K+)3Tl5Se53-, and Theoretical Studies
Authors of publication	Janette Campbell; Hélène P. A. Mercier; David P. Santry; Reijo J. Suontamo; Horst Borrmann; Gary J. Schrobilgen
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	233 - 254
a	11.818 ± 0.002 Å
b	16.118 ± 0.003 Å
c	25.765 ± 0.005 Å
α	82.56 ± 0.03°
β	88.62 ± 0.03°
γ	68.95 ± 0.03°
Cell volume	4540.4 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1699
Residual factor for significantly intense reflections	0.1418
Weighted residual factors for all reflections	0.369
Weighted residual factors for significantly intense reflections	0.3447
Goodness-of-fit parameter for all reflections	1.179
Goodness-of-fit parameter for significantly intense reflections	1.275
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
179271 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/91.	4319175.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.	4319175.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319175.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319175.cif
15907	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319175 via cif-deposit CGI script.	4319175.cif