Indium tellurium trioxide chloride, InTeO~3~Cl
Gaudin, Etienne; Chaminade, Jean-Pierre; El Abed, Ahmed; Darriet, Jacques; Acta Crystallographica Section C 57 (2001) 1004–1005; doi:10.1107/S0108270101009325

data_2012181
_publ_section_title
;
 Indium tellurium trioxide chloride, InTeO~3~Cl
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1004
_journal_page_last               1005
_journal_paper_doi               10.1107/S0108270101009325
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'In Te O3 Cl'
_chemical_formula_sum            'Cl In O3 Te'
_chemical_formula_weight         325.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.121(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2596(4)
_cell_length_b                   6.8752(3)
_cell_length_c                   7.1394(3)
_cell_measurement_reflns_used    12538
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.01
_cell_measurement_theta_min      2.52
_cell_volume                     394.84(3)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1999)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'please provide details'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .100
_diffrn_reflns_av_sigmaI/netI    .076
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6506
_diffrn_reflns_theta_full        29.8
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    13.743
_exptl_absorpt_correction_T_max  .610
_exptl_absorpt_correction_T_min  .064
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Templeton & Templeton, 1978)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    5.48
_exptl_crystal_density_meas      5.34
_exptl_crystal_density_method    hydrostatic
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .04
_refine_diff_density_max         2.18
_refine_diff_density_min         -2.38
_refine_ls_extinction_coef       .07(2)
_refine_ls_extinction_method     'Becker & Coppens (1974), type II'
_refine_ls_goodness_of_fit_ref   1.30
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1128
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(I)+0.0004I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .093
_reflns_number_gt                944
_reflns_number_total             1128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cl1 In1 O3 Te1'
_cod_database_code               2012181
_cod_database_fobs_code          2012181