X-ray Diffraction Study of the Crystal Structure of the Tl Ternary Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2, 0.3,···0.9
Hatzisymeon, K. G.; Kokkou, S. C.; Anagnostopoulos, A. N.; Rentzeperis, P. I.; Acta Crystallographica Section B 54 (1998) 358–364; doi:10.1107/S0108768197017886

data_2002989
_publ_section_title
;
 X-ray Diffraction Study of the Crystal Structure of the Tl Ternary
 Chalcogenides Tl~2<i>x~</i>In~2(1{-~<i>x</i>)}Se~2~, <i>x</i> = 0.2,
 0.3,&#x00B7;&#x00B7;&#x00B7;0.9
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              358
_journal_page_last               364
_journal_paper_doi               10.1107/S0108768197017886
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'In0.8 Se2 Tl1.2'
_chemical_formula_weight         495.536
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0570(10)
_cell_length_b                   8.0570(10)
_cell_length_c                   6.8300(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      10.19
_cell_volume                     443.37(10)
_computing_cell_refinement       'Dif4       (Stoe GmbH,1990)'
_computing_data_collection       'Dif4-COSY  (Stoe GmbH,1990)'
_computing_data_reduction        'Dif4-REDU4 (Stoe GmbH,1990)'
_computing_molecular_graphics    'ATOMS (Dowty, 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Philips PW1100 (upgraded by STOE GmbH)'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .1215
_diffrn_reflns_av_sigmaI/netI    .1223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1244
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    63.914
_exptl_absorpt_correction_T_max  .661
_exptl_absorpt_correction_T_min  .192
_exptl_absorpt_correction_type   'empirical via \y-scans (EMPIR; Stoe, 1990b)'
_exptl_crystal_colour            'metallic black'
_exptl_crystal_density_diffrn    7.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             818
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .10
_refine_diff_density_max         3.26
_refine_diff_density_min         -1.37
_refine_ls_extinction_coef       .0013(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          .0998
_refine_ls_R_factor_obs          .0870
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+107.0340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .2233
_refine_ls_wR_factor_ref         .2332
_reflns_number_gt                238
_reflns_number_total             284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ha0154.cif
_cod_data_source_block           Tl12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+107.0340P] where P=(Fo^2^+2Fc^2^)/3'
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^)+(0.1125P)^2^+107.0340P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        443.37(15)
_cod_original_formula_sum        'Tl1.2 In0.8 Se2'
_cod_database_code               2002989