A new oxyfluorotellurate(IV), InTe~2~O~5~F
Jennene Boukharrata, Nefla; Duclère, Jean-René; Laval, Jean-Paul; Thomas, Philippe; Acta Crystallographica Section C 69 (2013) 460–462; doi:10.1107/S010827011300913X

data_2018956
_publ_section_title
;
 A new oxyfluorotellurate(IV), InTe~2~O~5~F
;
_journal_coeditor_code           FN3131
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              460
_journal_page_last               462
_journal_paper_doi               10.1107/S010827011300913X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'In Te2 O5 F'
_chemical_formula_sum            'F In O5 Te2'
_chemical_formula_weight         469.02
_chemical_name_systematic
;
Indium pentaoxidofluoridotellurate(IV)
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.964(2)
_cell_length_b                   11.300(3)
_cell_length_c                   13.088(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1029.9(5)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2003)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_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) and WinGX (Farrugia, 2012)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD raea-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15068
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         5.80
_exptl_absorpt_coefficient_mu    15.662
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.722
_refine_ls_abs_structure_details 'Flack (1983), 489 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.000384(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0150
_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^)+(0.0082P)^2^+1.3622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0240
_reflns_number_gt                1113
_reflns_number_total             1176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3131.cif
_cod_data_source_block           I
_cod_database_code               2018956
_cod_database_fobs_code          2018956