Synthesis, crystal structure and Hirshfeld surface analysis of a polymeric bis-muthate(III) halide complex, (C<sub>6</sub>H<sub>6</sub>N<sub>3</sub>)<sub>2</sub>[BiCl<sub>5</sub>]·2H<sub>2</sub>O.
Boukoum, Chaima; Aloui, Zouhaier; Ferretti, Valeria; Abid, Sonia; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1759–1763; doi:10.1107/S2056989017015134

data_2311496
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of a
 polymeric bis-muthate(III) halide complex,
 (C<sub>6</sub>H<sub>6</sub>N<sub>3</sub>)<sub>2</sub>[BiCl<sub>5</sub>]&#x00B7;2H<sub>2</sub>O.
;
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1759
_journal_page_last               1763
_journal_paper_doi               10.1107/S2056989017015134
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C6 H6 N3)2 [Bi Cl5], 2H2 O'
_chemical_formula_moiety         '2(C6 H6 N3 +), Bi Cl5 2-, 2(H2 O)'
_chemical_formula_sum            'C12 H16 Bi Cl5 N6 O2'
_chemical_formula_weight         662.54
_chemical_name_systematic
;<i>catena</i>-Poly[bis(1,2,3-benzotriazolium)
[[tetrachloridobismuth(III)]-\m-chlorido] dihydrate]
;
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4627(4)
_cell_length_b                   13.8181(4)
_cell_length_c                   7.7343(2)
_cell_measurement_reflns_used    8027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.29
_cell_measurement_theta_min      4.36
_cell_volume                     2080.04(9)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
Kappa CCD server software (Nonius, 1997)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'f scans and 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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6050
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_reflns_theta_min         4.36
_exptl_absorpt_coefficient_mu    9.138
_exptl_absorpt_correction_T_max  0.053
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.756
_refine_ls_abs_structure_details
;
Flack (1983), 731 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.036(14)
_refine_ls_extinction_coef       0.0028(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   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+2.8002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                1643
_reflns_number_total             1670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7714sup1.cif
_cod_data_source_block           I
_cod_database_code               2311496