CsAg~0.64~Mn~1.18~Te~2~
Wu, E. J.; Pell, M. A.; Ibers, J. A.; Acta Crystallographica Section C 52 (1996) 2384–2385; doi:10.1107/S0108270196006294

data_2005478
_publ_section_title
;
 CsAg~0.64~Mn~1.18~Te~2~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2384
_journal_page_last               2385
_journal_paper_doi               10.1107/S0108270196006294
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Ag0.64 Cs Mn1.18 Te2'
_chemical_formula_weight         521.968
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.520(2)
_cell_length_b                   4.520(2)
_cell_length_c                   15.484(8)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      18.5
_cell_volume                     316.3(3)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick 1994)'
_computing_publication_material  'SHELXTL/PC (Sheldrick 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Initial parameters from CsLiMnS~2~'
_diffrn_measurement_device       Picker
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2621
_diffrn_reflns_theta_max         34.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    18.88
_exptl_absorpt_correction_T_max  0.226
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.469
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.078
_refine_diff_density_max         3.75
_refine_diff_density_min         -4.15
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_obs   2.392
_refine_ls_number_parameters     11
_refine_ls_number_reflns         245
_refine_ls_R_factor_obs          0.0308
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + (0.04Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1182
_reflns_number_observed          243
_reflns_number_total             245
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1142.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(Fo^2^) +
(0.04Fo^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo^2^) + (0.04Fo^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 4/m m m '
_cod_original_formula_sum        'Cs Ag0.64 Mn1.18 Te2'
_cod_database_code               2005478