Tetrakis(4-methoxyanilinium) hexachloridobismuthate(III) chloride monohydrate
Liu, Ming-Liang; Acta Crystallographica Section E 68 (2012) m652–; doi:10.1107/S1600536812017096

data_2234857
_publ_section_title
;
 Tetrakis(4-methoxyanilinium) hexachloridobismuthate(III) chloride
 monohydrate
;
_journal_coeditor_code           XU5513
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m652
_journal_paper_doi               10.1107/S1600536812017096
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H10 N O)4 [Bi Cl6] Cl, H2 O'
_chemical_formula_moiety         '4(C7 H10 N O +), Bi Cl6 3-, Cl -, H2 O'
_chemical_formula_sum            'C28 H42 Bi Cl7 N4 O5'
_chemical_formula_weight         971.79
_chemical_name_systematic
;
Tetrakis(4-methoxyanilinium) hexachloridobismuthate(III) chloride monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.806(5)
_cell_length_b                   7.7081(15)
_cell_length_c                   19.550(4)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      0
_cell_volume                     3768.8(14)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18912
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    5.215
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.890
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                3223
_reflns_number_total             4320
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5513.cif
_cod_data_source_block           I
_cod_original_cell_volume        3768.8(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234857
_cod_database_fobs_code          2234857