Crystal structure of bis{dibromo[m-1-(3-((2-methyl-1H-benzimidazol-1-yl)methyl)benzyl)-2-methyl-1H-benzimidazole-k2N,N'']mercury(II)} — N,N-dimethylformamide (1:2), [HgBr2(C24H22N4)]2 · 2C3H7NO
Jiyong Hu; Chunli Liao; Jin'an Zhao; Haipeng Zhao; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 69–; doi:

data_8103276
_publ_section_title
;
 Crystal structure of
 bis{dibromo[m-1-(3-((2-methyl-1H-benzimidazol-1-yl)methyl)benzyl)-2-methyl-1H-benzimidazole-k2N,N'']mercury(II)}
 --- N,N-dimethylformamide (1:2), [HgBr2(C24H22N4)]2 &#x00B7; 2C3H7NO
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C54 H58 Br4 Hg2 N10 O2'
_chemical_formula_weight         1599.88
_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           SHELXL-97
_audit_update_record
;
2011-04-16 # Formatted by publCIF
;
_cell_angle_alpha                64.42(3)
_cell_angle_beta                 86.81(3)
_cell_angle_gamma                71.66(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5509(19)
_cell_length_b                   12.774(3)
_cell_length_c                   13.357(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1389.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc.'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc.'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc.'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD'
_diffrn_measurement_method       dtprofit.ref
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17477
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    8.446
_exptl_absorpt_correction_T_max  0.4568
_exptl_absorpt_correction_T_min  0.3117
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0685P)^2^+1.6201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                5404
_reflns_number_total             6609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3535.cff
_cod_data_source_block           g
_cod_original_cell_volume        1389.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103276