Tetrakis(2-amino-6-methylpyridinium) hexachloridobismuthate(III) chloride monohydrate
Yang, Zhen; Chen, Gang; Xu, Wei; Fan, Zheng; Acta Crystallographica Section E 65 (2009) m887–; doi:10.1107/S1600536809025446

data_2222723
_publ_section_title
;
 Tetrakis(2-amino-6-methylpyridinium) hexachloridobismuthate(III)
 chloride monohydrate
;
_journal_coeditor_code           HK2720
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m887
_journal_paper_doi               10.1107/S1600536809025446
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C6 H9 N2)4 [Bi Cl6] Cl, H2 O'
_chemical_formula_moiety         '4(C6 H9 N2 +), Bi Cl6 3-, Cl -, H2 O'
_chemical_formula_sum            'C24 H38 Bi Cl7 N8 O'
_chemical_formula_weight         911.75
_chemical_name_systematic
;
Tetrakis(2-amino-6-methylpyridinium) hexachloridobismuthate(III) chloride
monohydrate
;
_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                100.3370(10)
_cell_angle_beta                 103.7370(10)
_cell_angle_gamma                99.2280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3345(7)
_cell_length_b                   10.7605(7)
_cell_length_c                   17.2673(11)
_cell_measurement_reflns_used    3117
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.23
_cell_volume                     1793.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.469
_exptl_absorpt_correction_T_max  0.185
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.547
_refine_diff_density_min         -1.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0359P)^2^+0.5382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                5171
_reflns_number_total             6240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2720.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C24 H38 Bi Cl7 N8 O '
_cod_database_code               2222723
_cod_database_fobs_code          2222723