Bis(2-trifluoromethyl-1<i>H</i>-benzimidazol-3-ium) tetrachloridomercurate dihydrate
Liu, Ming-Liang; Acta Crystallographica Section E 68 (2012) m716–; doi:10.1107/S1600536812018855

data_2235296
_publ_section_title
;
 Bis(2-trifluoromethyl-1<i>H</i>-benzimidazol-3-ium)
 tetrachloridomercurate dihydrate
;
_journal_coeditor_code           XU5519
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m716
_journal_paper_doi               10.1107/S1600536812018855
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C8 H6 F3 N2)2 [Hg Cl4], 2H2 O'
_chemical_formula_moiety         '2(C8 H6 F3 N2 +), Cl4 Hg 2-, 2(H2 O)'
_chemical_formula_sum            'C16 H16 Cl4 F6 Hg N4 O2'
_chemical_formula_weight         752.72
_chemical_name_systematic
;
Bis(2-trifluoromethyl-1<i>H</i>-benzimidazol-3-ium) tetrachloridomercurate
dihydrate
;
_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                79.40(3)
_cell_angle_beta                 75.79(3)
_cell_angle_gamma                67.74(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2485(18)
_cell_length_b                   10.029(2)
_cell_length_c                   14.754(3)
_cell_measurement_reflns_used    4366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.0
_cell_volume                     1221.4(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12786
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    6.805
_exptl_absorpt_correction_T_max  0.152
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.572
_refine_diff_density_min         -1.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.3550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4040
_reflns_number_total             5564
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5519.cif
_cod_data_source_block           I
_cod_original_cell_volume        1221.4(4)
_cod_database_code               2235296
_cod_database_fobs_code          2235296