Redetermination of tantalum pentabromide, (TaBr~5~)~2~
Habermehl, Katja; Pantenburg, Ingo; Meyer, Gerd; Acta Crystallographica Section E 66 (2010) i67–; doi:10.1107/S1600536810032538

data_2228059
_publ_section_title
;
 Redetermination of tantalum pentabromide, (TaBr~5~)~2~
;
_journal_coeditor_code           WM2384
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i67
_journal_paper_doi               10.1107/S1600536810032538
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Ta2 Br10'
_chemical_formula_moiety         'Br10 Ta2'
_chemical_formula_sum            'Br10 Ta2'
_chemical_formula_weight         1161.00
_chemical_name_common            'tantalum pentabromide'
_chemical_name_systematic
;
di-\m-bromido-bis[tetrabromidotantalum(V)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-975
_cell_angle_alpha                90.00
_cell_angle_beta                 90.716(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   19.433(3)
_cell_length_b                   18.775(2)
_cell_length_c                   6.2034(10)
_cell_measurement_reflns_used    7929
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.12
_cell_volume                     2263.2(6)
_computing_cell_refinement       '<i>X-RED</i> (Stoe & Cie, 2002)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2002)'
_computing_data_reduction        '<i>X-RED</i> (Stoe & Cie, 2002)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2005)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       oscillation
_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  0.1245
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            17962
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    40.933
_exptl_absorpt_correction_T_max  0.0893
_exptl_absorpt_correction_T_min  0.0140
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE; Stoe & Cie, 1999)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.709
_refine_diff_density_min         -1.533
_refine_ls_extinction_coef       0.00064(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97<i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                1678
_reflns_number_total             2605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2384.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2228059
_cod_database_fobs_code          2228059