Crystal structure of <i>catena</i>-poly[1,3-dibenzylbenzimidazolium [[chloridomercurate(II)]-di-μ-chlorido]]
Bouchouit, Mehdi; Bouraiou, Abdelmalek; Bouacida, Sofiane; Merazig, Hocine; Belfaitah, Ali; Bahnous, Mebarek; Acta Crystallographica Section E 71 (2015) m255–m256; doi:10.1107/S2056989015023427

data_2241409
_publ_section_title
;
 Crystal structure of <i>catena</i>-poly[1,3-dibenzylbenzimidazolium
 [[chloridomercurate(II)]-di-\m-chlorido]]
;
_journal_coeditor_code           WM5248
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m255
_journal_page_last               m256
_journal_paper_doi               10.1107/S2056989015023427
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C21 H19 N2) [Hg Cl3]'
_chemical_formula_moiety         'C21 H19 N2 +, Cl3 Hg -'
_chemical_formula_sum            'C21 H19 Cl3 Hg N2'
_chemical_formula_weight         606.32
_chemical_name_systematic
;
<i>catena</i>-Poly[1,3-dibenzylbenzimidazolium
[[chloridomercurate(II)]-di-\m-chlorido]]
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.372(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3669(11)
_cell_length_b                   14.8837(7)
_cell_length_c                   7.2154(4)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.74
_cell_volume                     2118.79(19)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt,
2001)
;
_computing_publication_material
;
WinGX  (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR-2002 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8306
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    7.65
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2011)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.018
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1571
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5248sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2241409
_cod_database_fobs_code 2241409