New oxyfluorotellurates(IV): <i>M</i>TeO~3~F (<i>M</i> = Fe^III^, Ga^III^ and Cr^III^)
Laval, Jean Paul; Jennene Boukharrata, Nefla; Thomas, Philippe; Acta Crystallographica Section C 64 (2008) i12–i14; doi:10.1107/S0108270107062683

data_2016462
_publ_section_title
;
 New oxyfluorotellurates(IV): <i>M</i>TeO~3~F (<i>M</i> = Fe^III^,
 Ga^III^ and Cr^III^)
;
_journal_coeditor_code           SQ3115
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i12
_journal_page_last               i14
_journal_paper_doi               10.1107/S0108270107062683
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Ga Te O3 F'
_chemical_formula_moiety         'F Ga O3 Te'
_chemical_formula_sum            'F Ga O3 Te'
_chemical_formula_weight         264.32
_chemical_name_systematic
;
gallium(III) oxyfluorotellurates(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.952(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0625(7)
_cell_length_b                   4.9873(7)
_cell_length_c                   12.1662(15)
_cell_measurement_reflns_used    4415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      5.31
_cell_volume                     304.22(7)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg & Schreurs, 2000)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8547
_diffrn_reflns_theta_full        29.93
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         5.31
_exptl_absorpt_coefficient_mu    18.288
_exptl_absorpt_correction_T_max  0.6970
_exptl_absorpt_correction_T_min  0.2569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular tablet shape'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.706
_refine_ls_extinction_coef       0.134(3)
_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   1.207
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0243P)^2^+0.1503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                831
_reflns_number_total             867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3115.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2016462
_cod_database_fobs_code          2016462