Substitution and Redox Chemistry of [Bu4N]2[Ta6Cl12(OSO2CF3)6]
Nicholas Prokopuk; Vance O. Kennedy; Charlotte L. Stern; Duward F. Shriver; Inorganic Chemistry 37 (1998) 5001–5006; doi:10.1021/ic980334d

data_4323023
_publ_section_title
;
 Substitution and Redox Chemistry of [Bu4N]2[Ta6Cl12(OSO2CF3)6]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5001
_journal_page_last               5006
_journal_paper_doi               10.1021/ic980334d
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C56 H112 Cl16 N9 S6 Ta6 '
_chemical_formula_sum            'C56 H112 Cl16 N9 S6 Ta6'
_chemical_formula_weight         2756.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Aug  6 15:41:10 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.855(6)
_cell_length_b                   21.843(6)
_cell_length_c                   16.423(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      23.5
_cell_volume                     9133(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega/theta scans'
_diffrn_orient_matrix_UB_11      0.02334
_diffrn_orient_matrix_UB_12      0.03197
_diffrn_orient_matrix_UB_13      -0.01783
_diffrn_orient_matrix_UB_21      -0.01929
_diffrn_orient_matrix_UB_22      -0.00345
_diffrn_orient_matrix_UB_23      -0.05812
_diffrn_orient_matrix_UB_31      -0.02500
_diffrn_orient_matrix_UB_32      0.03259
_diffrn_orient_matrix_UB_33      0.01129
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13383
_diffrn_reflns_theta_max         22.97
_diffrn_standards_decay_%        -0.88
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.790
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       platy
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_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7144
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.7280
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
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_reflns_number_observed          7144
_reflns_number_total             13114
_reflns_observed_criterion       3.00
_cod_data_source_file            ic980334d.cif
_cod_data_source_block           C56H112Cl16N9S6Ta6
_cod_original_cell_volume        9133(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C56 H112 Cl16 N9 S6 Ta6 '
_cod_database_code               4323023