Crystallography Open Database

Information card for entry 4319127

4319126 << 4319127 >> 4319128

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Coordinates	4319127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Sb8 Ti1.13 Zr3.88
Calculated formula	Sb8 Ti1.13 Zr3.87
Title of publication	A Three-Dimensional Extended Sb Network in the Metallic Antimonides (M',Ti)5Sb8 (M' = Zr, Hf, Nb, Mo)
Authors of publication	Holger Kleinke
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	95 - 100
a	6.7106 ± 0.0006 Å
b	6.7106 ± 0.0006 Å
c	26.797 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1206.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	98
Hermann-Mauguin space group symbol	I 41 2 2
Hall space group symbol	I 4bw 2bw
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for all reflections	0.1198
Weighted residual factors for significantly intense reflections	0.1063
Goodness-of-fit parameter for all reflections	0.91
Goodness-of-fit parameter for significantly intense reflections	1.069
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.	4319127.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.	4319127.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4319127.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319127.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319127.cif
15859	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319127 via cif-deposit CGI script.	4319127.cif