Thallium tetrakis(pentafluorophenyl)borate
Parvez, Masood; Piers, Warren E.; Ghesner, Ioan; Acta Crystallographica Section E 61 (2005) m1801–m1803; doi:10.1107/S1600536805025808

data_2206748
_publ_section_title
;
 Thallium tetrakis(pentafluorophenyl)borate
;
_journal_coeditor_code           LH6488
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1801
_journal_page_last               m1803
_journal_paper_doi               10.1107/S1600536805025808
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Tl +, C24 B F20 -'
_chemical_formula_moiety         'Tl +, C24 B F20 -'
_chemical_formula_sum            'C24 B F20 Tl'
_chemical_formula_weight         883.42
_chemical_name_systematic
;
Thallium perfluorotetraphenylborate
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   19.095(12)
_cell_length_b                   19.095(12)
_cell_length_c                   19.095(12)
_cell_measurement_reflns_used    2240
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     6962(8)
_computing_cell_refinement       'Please supply'
_computing_data_collection       'Please supply'
_computing_data_reduction        'Please supply'
_computing_molecular_graphics    'Please supply'
_computing_publication_material  'Please supply'
_computing_structure_refinement  'Please supply'
_computing_structure_solution    'Please supply'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2240
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.0
_exptl_absorpt_coefficient_mu    7.14
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details 'Flack (1983), 504 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(13)
_refine_ls_extinction_coef       0.00038(5)
_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   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0365P)^2^+3.02P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                949
_reflns_number_total             1236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6488.cif
_cod_data_source_block           I
_cod_database_code               2206748
_cod_database_fobs_code          2206748