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_2018146
_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
'[Hg (C16 H14 N4) (C9 H13 N S)2] (P F6)2, 0.25H2 O'
_chemical_formula_moiety         'C34 H40 Hg N6 S2 2+, 2(F6 P -), 0.25(H2 O)'
_chemical_formula_sum            'C34 H40.5 F12 Hg N6 O0.25 P2 S2'
_chemical_formula_weight         1091.87
_chemical_name_systematic
;
<i>catena</i>-poly[[{bis[4-(trimethylammonio)benzenethiolate-
\k<i>S</i>]mercury(II)}-\m-1,1'-(ethane-1,2-diyl)bis(1<i>H</i>-
benzimidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^] bis(hexafluoridophosphate)
0.25-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.589(4)
_cell_length_b                   12.808(3)
_cell_length_c                   16.207(3)
_cell_measurement_reflns_used    16698
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      3.0311
_cell_volume                     4034.7(15)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22845
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.089
_exptl_absorpt_correction_T_max  0.6853
_exptl_absorpt_correction_T_min  0.3734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2154
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0437P)^2^+9.2683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                7542
_reflns_number_total             9195
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3258.cif
_cod_data_source_block           I
_cod_original_cell_volume        4034.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C34 H40.50 F12 Hg N6 O0.25 P2 S2'
_cod_database_code               2018146
_cod_database_fobs_code          2018146