Dibromidobis{1-[4-(pyridin-4-yl)phenyl]ethanone-κ<i>N</i>}mercury(II)
Zhang, Wen-Shen; Liu, Zhi-Juan; Xu, Feng; Xun, Qi-Ning; Acta Crystallographica Section E 67 (2011) m1849–; doi:10.1107/S1600536811049993

data_2232556
_publ_section_title
;
 Dibromidobis{1-[4-(pyridin-4-yl)phenyl]ethanone-\k<i>N</i>}mercury(II)
;
_journal_coeditor_code           BH2387
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1849
_journal_paper_doi               10.1107/S1600536811049993
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg Br2 (C13 H11 N O)2]'
_chemical_formula_moiety         'C26 H22 Br2 Hg N2 O2'
_chemical_formula_sum            'C26 H22 Br2 Hg N2 O2'
_chemical_formula_weight         754.87
_chemical_name_systematic
;
Dibromidobis{1-[4-(pyridin-4-yl)phenyl]ethanone-\k<i>N</i>}mercury(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.453(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.656(6)
_cell_length_b                   5.296(2)
_cell_length_c                   29.442(11)
_cell_measurement_reflns_used    1208
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.548
_cell_measurement_theta_min      2.504
_cell_volume                     2536.0(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w 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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6208
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    9.246
_exptl_absorpt_correction_T_max  0.3376
_exptl_absorpt_correction_T_min  0.3376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0626P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                1339
_reflns_number_total             2358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2387.cif
_cod_data_source_block           I
_cod_original_cell_volume        2535.8(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232556
_cod_database_fobs_code          2232556