Mercury(II) thiolate complexes of two flexible benzimidazole-based ligands
Shang, Hai; Zheng, Ai-Xia; Liu, Dong; Ren, Zhi-Gang; Lang, Jian-Ping; Acta Crystallographica Section C 67 (2011) m237–m240; doi:10.1107/S0108270111021512

data_2018147
_publ_section_title
;
 Mercury(II) thiolate complexes of two flexible benzimidazole-based
 ligands
;
_journal_coeditor_code           GG3258
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m237
_journal_page_last               m240
_journal_paper_doi               10.1107/S0108270111021512
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg2 (C20 H22 N4) (C9 H13 N S)4] (P F6)4'
_chemical_formula_moiety         'C56 H74 Hg2 N8 S4 4+, 4(F6 P -)'
_chemical_formula_sum            'C56 H74 F24 Hg2 N8 P4 S4'
_chemical_formula_weight         1968.58
_chemical_name_systematic
;
<i>catena</i>-poly[[{[4-(trimethylammonio)benzenethiolate-
\k<i>S</i>]mercury(II)}bis[\m-4-(trimethylammonio)benzenethiolate-
\k^2^<i>S</i>:<i>S</i>]{[4-(trimethylammonio)benzenethiolate-
\k<i>S</i>]mercury(II)}-\m-1,1'-(hexane-1,6-diyl)bis(1<i>H</i>-
benzimidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^] tetrakis(hexafluoridophosphate)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                98.39(3)
_cell_angle_beta                 97.85(3)
_cell_angle_gamma                94.05(3)
_cell_formula_units_Z            1
_cell_length_a                   9.871(2)
_cell_length_b                   10.364(2)
_cell_length_c                   18.078(4)
_cell_measurement_reflns_used    8200
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      3.0098
_cell_volume                     1804.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15125
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.557
_exptl_absorpt_correction_T_max  0.5480
_exptl_absorpt_correction_T_min  0.2336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB?; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                5615
_reflns_number_total             6337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3258.cif
_cod_data_source_block           II
_cod_original_cell_volume        1804.7(6)
_cod_database_code               2018147
_cod_database_fobs_code          2018147