2,3,5-Triphenyl-2<i>H</i>-tetrazol-3-ium tetraphenylborate
Fun, Hoong-Kun; Chia, Tze Shyang; Mostafa, Gamal A. E.; Hefnawy, Mohamed M.; Abdel-Aziz, Hatem A.; Acta Crystallographica Section E 68 (2012) o2567–; doi:10.1107/S1600536812032941

data_2235882
_publ_section_title
;
 2,3,5-Triphenyl-2<i>H</i>-tetrazol-3-ium tetraphenylborate
;
_journal_coeditor_code           IS5170
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2567
_journal_paper_doi               10.1107/S1600536812032941
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H15 N4 +, C24 H20 B -'
_chemical_formula_moiety         'C19 H15 N4 +, C24 H20 B -'
_chemical_formula_sum            'C43 H35 B N4'
_chemical_formula_weight         618.56
_chemical_name_systematic
;
2,3,5-Triphenyl-2<i>H</i>-tetrazol-3-ium tetraphenylborate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.88090(10)
_cell_length_b                   22.6572(3)
_cell_length_c                   16.0090(2)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.25
_cell_volume                     3358.32(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37785
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0506P)^2^+1.1876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                7628
_reflns_number_total             9808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5170.cif
_cod_data_source_block           I
_cod_original_cell_volume        3358.31(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235882
_cod_database_fobs_code          2235882