Tris(4-bromophenyl)aminium hexachloridoantimonate (`Magic Blue'): a strong oxidant with low inner-sphere reorganization
Quiroz-Guzman, Mauricio; Brown, Seth N.; Acta Crystallographica Section C 66 (2010) m171–m173; doi:10.1107/S0108270110019748

data_2017706
_publ_section_title
;
 Tris(4-bromophenyl)aminium hexachloridoantimonate (`Magic Blue'): a
 strong oxidant with low inner-sphere reorganization
;
_journal_coeditor_code           FN3059
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m171
_journal_page_last               m173
_journal_paper_doi               10.1107/S0108270110019748
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H12 Br3 N'
_chemical_formula_moiety         'C18 H12 Br3 N'
_chemical_formula_sum            'C18 H12 Br3 N'
_chemical_formula_weight         482.02
_chemical_melting_point_gt       141
_chemical_melting_point_lt       143
_chemical_name_common            Tris(4-bromophenyl)amine
_chemical_name_systematic
;
4-bromo-N,N-bis(4-bromophenyl)aniline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.534(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3970(6)
_cell_length_b                   16.0352(15)
_cell_length_c                   11.3688(7)
_cell_measurement_reflns_used    2872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.777
_cell_measurement_theta_min      7.181
_cell_volume                     1633.5(2)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2007; Sheldrick, 2008b)
;
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008b)'
_computing_publication_material
;
XCIF (Sheldrick, 2008b) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker d8 APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13565
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    7.404
_exptl_absorpt_correction_T_max  0.5247
_exptl_absorpt_correction_T_min  0.3659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0233P)^2^+1.6729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                2692
_reflns_number_total             3379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3059.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017706
_cod_database_fobs_code          2017706