{<i>N</i>-[1-(1<i>H</i>-Benzimidazol-2-yl)ethylidene-κ<i>N</i>^3^]-3-(1<i>H</i>-imidazol-1-yl)propan-1-amine-κ<i>N</i>}dibromidomercury(II)
Wang, Qing; Fu, Zhong-Ye; Yu, Liang-Min; Acta Crystallographica Section E 68 (2012) m44–; doi:10.1107/S1600536811051166

data_2233223
_publ_section_title
;
 {<i>N</i>-[1-(1<i>H</i>-Benzimidazol-2-yl)ethylidene-\k<i>N</i>^3^]-3-(1<i>H</i>-imidazol-1-yl)propan-1-amine-\k<i>N</i>}dibromidomercury(II)
;
_journal_coeditor_code           KP2360
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m44
_journal_paper_doi               10.1107/S1600536811051166
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Br2 (C15 H17 N5)]'
_chemical_formula_moiety         'C15 H17 Br2 Hg N5'
_chemical_formula_sum            'C15 H17 Br2 Hg N5'
_chemical_formula_weight         627.75
_chemical_name_systematic
;
{<i>N</i>-[1-(1<i>H</i>-Benzimidazol-2-yl)ethylidene-\k<i>N</i>^3^]-
3-(1<i>H</i>-imidazol-1-yl)propan-1-amine-\k<i>N</i>}dibromidomercury(II)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.844(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3054(4)
_cell_length_b                   10.6680(4)
_cell_length_c                   16.6030(5)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.77
_cell_volume                     1792.71(11)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.049
_exptl_absorpt_correction_T_max  0.1113
_exptl_absorpt_correction_T_min  0.0858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.956
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                2302
_reflns_number_total             3891
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2360.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233223
_cod_database_fobs_code          2233223