Di-μ-bromido-bis[bromido(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')mercury(II)]
Kalateh, Khadijeh; Ebadi, Amin; Ahmadi, Roya; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m1397–m1398; doi:10.1107/S1600536808032510

data_2219884
_publ_section_title
Di-\m-bromido-bis[bromido(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')mercury(II)]
_journal_coeditor_code           HK2544
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1397
_journal_page_last               m1398
_journal_paper_doi               10.1107/S1600536808032510
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg2 Br4 (C12 H12 N2)2]'
_chemical_formula_moiety         'C24 H24 Br4 Hg2 N4'
_chemical_formula_sum            'C24 H24 Br4 Hg2 N4'
_chemical_formula_weight         1089.25
_chemical_name_systematic
Di-\m-bromido-bis[bromido(4,4'-dimethyl-2,2'-bipyridine-\k^2^N,N')mercury(II)]
_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                103.50(3)
_cell_angle_beta                 102.02(3)
_cell_angle_gamma                107.87(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3187(15)
_cell_length_b                   9.2647(19)
_cell_length_c                   11.345(2)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      1.94
_cell_volume                     678.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8289
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.207
_exptl_absorpt_correction_T_max  0.1801
_exptl_absorpt_correction_T_min  0.0084
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'shape of crystal determined optically (X-SHAPE and X-RED; Stoe & Cie, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.846
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1998)'
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                3504
_reflns_number_total             3632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2544.cif
_cod_data_source_block           I
_cod_database_code               2219884
_cod_database_fobs_code          2219884