Crystal structure of the new hybrid material bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate
Chouri, Marwen; Boughzala, Habib; Acta Crystallographica Section E 71 (2015) 1384–1387; doi:10.1107/S2056989015019933

data_2241214
_publ_section_title
;
 Crystal structure of the new hybrid material
 bis(1,4-diazoniabicyclo[2.2.2]octane)
 di-\m-chlorido-bis[tetrachloridobismuthate(III)] dihydrate
;
_journal_coeditor_code           VN2102
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1384
_journal_page_last               1387
_journal_paper_doi               10.1107/S2056989015019933
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C6 H14 N2)2 [Bi2 Cl10], 2H2 O'
_chemical_formula_moiety         '2(C6 H14 N2 2+), Bi2 Cl10 4-, 2(H2 O)'
_chemical_formula_sum            'C12 H32 Bi2 Cl10 N4 O2'
_chemical_formula_weight         1036.88
_chemical_name_systematic
;
Bis(1,4-diazoniabicyclo[2.2.2]octane)
di-\m-chlorido-bis[tetrachloridobismuthate(III)] dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.875(3)
_cell_length_b                   18.379(5)
_cell_length_c                   10.444(4)
_cell_measurement_reflns_used    3158
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.7
_cell_measurement_theta_min      2.2
_cell_volume                     1453.4(9)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'omega/2theta 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3159
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.967
_diffrn_reflns_theta_min         2.216
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    13.029
_exptl_absorpt_correction_T_max  0.074
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North <i>et al.</i> (1968).
Number of psi-scan sets used was   5
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.480
_refine_diff_density_min         -2.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+4.4831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2681
_reflns_number_total             3159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2102sup1.cif
_cod_data_source_block           I
_cod_database_code               2241214
_cod_database_fobs_code          2241214
_shelx_hkl_checksum              7000
_shelx_res_checksum              73223