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_2016693
_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          'Sc Te O3 F'
_chemical_formula_moiety         'F O3 Sc Te'
_chemical_formula_sum            'F O3 Sc Te'
_chemical_formula_weight         239.56
_chemical_name_systematic
;
scandium tellurium trioxide fluoride
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.7740(5)
_cell_length_b                   22.062(5)
_cell_length_c                   5.5000(12)
_cell_measurement_reflns_used    13064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      5.12
_cell_volume                     700.6(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            17528
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    10.127
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tablet shape'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.002
_refine_ls_extinction_coef       0.0091(2)
_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   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0112P)^2^+1.5494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0351
_reflns_number_gt                895
_reflns_number_total             1019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3138.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2a2bc
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               2016693
_cod_database_fobs_code          2016693