Bis(3-azaniumylpropyl)azanium hexachloridobismuthate(III) monohydrate
Elfaleh, Nizar; Chouaib, Hassen; Kamoun, Slaheddine; Acta Crystallographica Section E 69 (2013) m666–; doi:10.1107/S1600536813030900

data_2238917
_publ_section_title
;
 Bis(3-azaniumylpropyl)azanium hexachloridobismuthate(III) monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m666
_journal_paper_doi               10.1107/S1600536813030900
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C6 H20 N3) [Bi Cl6], H2 O'
_chemical_formula_moiety         'C6 H20 N3 3+, Bi Cl6 3-, H2 O'
_chemical_formula_sum            'C6 H22 Bi Cl6 N3 O'
_chemical_formula_weight         573.95
_chemical_melting_point          430
_chemical_name_systematic
;
Bis(3-azaniumylpropyl)azanium hexachloridobismuthate(III) 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                93.3490(10)
_cell_angle_beta                 108.5090(10)
_cell_angle_gamma                109.3870(10)
_cell_formula_units_Z            2
_cell_length_a                   7.68910(10)
_cell_length_b                   10.86420(10)
_cell_length_c                   11.98670(10)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      1.8
_cell_volume                     880.541(19)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 2012) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11734
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.82
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.912
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_meas      2.160
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.895
_refine_ls_extinction_coef       0.0132(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   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0323P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                4009
_reflns_number_total             5325
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5091.cif
_cod_data_source_block           I
_cod_database_code               2238917