Two new types of oxyfluorotellurates(IV): ScTeO~3~F and InTeO~3~F
Jennene Boukharrata, Nefla; Laval, Jean-Paul; Thomas, Philippe; Acta Crystallographica Section C 64 (2008) i57–i61; doi:10.1107/S0108270108017150

data_2016694
_publ_section_title
;
 Two new types of oxyfluorotellurates(IV): ScTeO~3~F and InTeO~3~F
;
_journal_coeditor_code           SQ3138
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i57
_journal_page_last               i61
_journal_paper_doi               10.1107/S0108270108017150
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'In Te O3 F'
_chemical_formula_moiety         'F In O3 Te'
_chemical_formula_sum            'F In O3 Te'
_chemical_formula_weight         309.42
_chemical_name_systematic
;
indium tellurium trioxide fluoride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.058(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9395(11)
_cell_length_b                   5.3867(8)
_cell_length_c                   8.0529(12)
_cell_measurement_reflns_used    6421
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      5.06
_cell_volume                     344.35(9)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7758
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         5.06
_exptl_absorpt_coefficient_mu    15.030
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tablet shape'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.371
_refine_diff_density_min         -2.729
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^\l\^3\^/sin(2\q)]\^-1/4\^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+2.4678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                1044
_reflns_number_total             1187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3138.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P2yab
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2016694
_cod_database_fobs_code          2016694