Structure of the mercury(II) mixed-halide (Br/Cl) complex of 2,2'-(5-<i>tert</i>-butyl-1,3-phenylene)bis(1-pentyl-1<i>H</i>-benzo[<i>d</i>]imidazole)
Rani, Varsha; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E 73 (2017) 423–428; doi:10.1107/S2056989017002183

data_2242041
_publ_section_title
;
 Structure of the mercury(II) mixed-halide (Br/Cl) complex of
 2,2'-(5-<i>tert</i>-butyl-1,3-phenylene)bis(1-pentyl-1<i>H</i>-benzo[<i>d</i>]imidazole)
;
_journal_coeditor_code           ZL2695
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              423
_journal_page_last               428
_journal_paper_doi               10.1107/S2056989017002183
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Hg Br1.52 Cl0.48 (C34 H42 N4)]'
_chemical_formula_moiety         'C34 H42 Br1.52 Cl0.48 Hg N4'
_chemical_formula_sum            'C34 H42 Br1.52 Cl0.48 Hg N4'
_chemical_formula_weight         845.56
_chemical_name_systematic
<i>catena</i>-Poly[[di(bromido/chlorido)mercury(II)]-\m-2,2'-(5-<i>tert</i>-butyl-1,3-phenylene)bis(1-pentyl-1<i>H</i>-benzimidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.8887(14)
_cell_length_b                   13.8830(8)
_cell_length_c                   21.1396(12)
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.648
_cell_measurement_theta_min      3.723
_cell_volume                     6717.4(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            93252
_diffrn_reflns_theta_full        66.802
_diffrn_reflns_theta_max         66.802
_diffrn_reflns_theta_min         3.724
_exptl_absorpt_coefficient_mu    10.895
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       plate
_exptl_crystal_F_000             3322
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.848
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.402(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         11762
_refine_ls_number_restraints     888
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0061P)^2^+31.5501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                11431
_reflns_number_total             11762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2695sup1.cif
_cod_data_source_block           I
_cod_database_code               2242041
_shelx_hkl_checksum              61838
_shelx_res_checksum              95763
_cod_database_fobs_code 2242041