2-Trifluoromethyl-1<i>H</i>-benzimidazol-3-ium tetrafluoroborate‒2-trifluoromethyl-1<i>H</i>-benzimidazole‒water (1/1/1)
Liu, Ming-Liang; Acta Crystallographica Section E 68 (2012) o1076–; doi:10.1107/S1600536812010847

data_2234200
_publ_section_title
;
 2-Trifluoromethyl-1<i>H</i>-benzimidazol-3-ium
 tetrafluoroborate--2-trifluoromethyl-1<i>H</i>-benzimidazole--water
 (1/1/1)
;
_journal_coeditor_code           GO2047
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1076
_journal_paper_doi               10.1107/S1600536812010847
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H6 F3 N2 +, B F4 -, C8 H5 F3 N2, H2 O'
_chemical_formula_moiety         'C8 H6 F3 N2 +, B F4 -, C8 H5 F3 N2, H2 O'
_chemical_formula_sum            'C16 H13 B F10 N4 O'
_chemical_formula_weight         478.11
_chemical_name_systematic
'2-Trifluoromethyl-1<i>H</i>-benzimidazol-3-ium tetrafluoroborate--2-trifluoromethyl-1<i>H</i>-benzimidazole--water (1/1/1)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.48(3)
_cell_angle_beta                 96.59(3)
_cell_angle_gamma                113.34(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7897(18)
_cell_length_b                   10.947(2)
_cell_length_c                   11.458(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     1000.8(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10445
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.212
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.2894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                2280
_reflns_number_total             4581
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2047.cif
_cod_data_source_block           I
_cod_original_cell_volume        1000.8(3)
_cod_database_code               2234200
_cod_database_fobs_code          2234200