Structure of 2,2'-(5-<i>tert</i>-butyl-1,3-phenylene)bis(1-pentyl-1<i>H</i>-benzimidazol-3-ium) tetrachloridomercurate(II)
Rani, Varsha; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E 73 (2017) 560–563; doi:10.1107/S2056989017004303

data_2242100
_publ_section_title
;
 Structure of
 2,2'-(5-<i>tert</i>-butyl-1,3-phenylene)bis(1-pentyl-1<i>H</i>-benzimidazol-3-ium)
 tetrachloridomercurate(II)
;
_journal_coeditor_code           ZL2697
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              560
_journal_page_last               563
_journal_paper_doi               10.1107/S2056989017004303
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C34 H44 N4) [Hg Cl4]'
_chemical_formula_moiety         'C34 H44 N4 +, Hg Cl4 -'
_chemical_formula_sum            'C34 H44 Cl4 Hg N4'
_chemical_formula_weight         851.12
_chemical_name_systematic
'2,2'-(5-<i>tert</i>-Butyl-1,3-phenylene)bis(1-pentyl-1<i>H</i>-benzimidazol-3-ium) tetrachloridomercurate(II)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                96.727(5)
_cell_angle_beta                 95.859(5)
_cell_angle_gamma                108.575(5)
_cell_formula_units_Z            2
_cell_length_a                   9.806(5)
_cell_length_b                   11.264(5)
_cell_length_c                   17.274(5)
_cell_measurement_reflns_used    9629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.222
_cell_measurement_theta_min      2.604
_cell_volume                     1776.4(13)
_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
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Quest CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6193
_diffrn_reflns_theta_full        66.588
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    10.757
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.761
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+4.1059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                6138
_reflns_number_total             6193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2697sup1.cif
_cod_data_source_block           I
_cod_database_code               2242100
_shelx_hkl_checksum              26296
_shelx_res_checksum              50383
_cod_database_fobs_code 2242100