#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001367.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001367
loop_
_publ_author_name
'Hung, Y.-C.'
'Hwu, S.-J.'
_publ_section_title
;
 The KInTe~2~ structure revisited
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1588
_journal_page_last               1589
_journal_paper_doi               10.1107/S0108270193003038
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'In K Te2'
_chemical_formula_weight         409.12
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.598(2)
_cell_length_b                   8.598(2)
_cell_length_c                   7.312(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.05
_cell_measurement_theta_min      3.35
_cell_volume                     540.5(3)
_computing_data_reduction
' TEXSAN PROCESS (Molecular Structural Corporation, 1985)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_measurement_device       'Rigaku AFC5S four circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            208
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        'none detectable'
_diffrn_standards_interval_count 'end of each shell'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.52
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .67
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    5.027
_exptl_crystal_description       Needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.78
_refine_diff_density_min         -3.43
_refine_ls_extinction_coef       1.9E-6(1)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_number_parameters     10
_refine_ls_number_reflns         176
_refine_ls_R_factor_obs          .021
_refine_ls_shift/esd_max         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .032
_reflns_number_observed          176
_reflns_number_total             176
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1049.cif
_cod_data_source_block           st1049_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F~o~)]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F~o~)]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        540.6(3)
_cod_original_formula_sum        'In1 K1 Te2'
_cod_database_code               2001367
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K .0 .0 .25
In .0 .5 .25
Te .32456(5) .17544 .0
