(2,2'-Bipyridine <i>N</i>,<i>N</i>'-dioxide-κ^2^<i>O</i>,<i>O</i>')dibromomercury(II)
Tedmann, Onyango M.; Zavalij, Peter Y.; Madan, Stanley K.; Oliver, Scott R.J.; Acta Crystallographica Section E 61 (2005) m212–m213; doi:10.1107/S1600536804033690

data_2205107
_publ_section_title
;
 (2,2'-Bipyridine
 <i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>,<i>O</i>')dibromomercury(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m212
_journal_page_last               m213
_journal_paper_doi               10.1107/S1600536804033690
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Hg (Br)2 (C10 H8 N2 O2)]'
_chemical_formula_moiety         'C10 H8 Br2 Hg N2 O2'
_chemical_formula_sum            'C10 H8 Br2 Hg N2 O2'
_chemical_formula_weight         548.59
_chemical_name_common            'Mercury dibromide bis-oxypyridine'
_chemical_name_systematic
;
(2,2'-Bipyridine N,N'-dioxide-\k^2^O,O')dibromo-mercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.857(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.826(3)
_cell_length_b                   8.235(2)
_cell_length_c                   16.073(5)
_cell_measurement_reflns_used    2815
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.3
_cell_volume                     1293.8(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Materials Studio (Accelrys, 2001) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10469
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0.08
_exptl_absorpt_coefficient_mu    18.063
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.928
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.001P)^2^+2.15P] where P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                1618
_reflns_number_total             2292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6337.cif
_cod_data_source_block           I
_cod_original_cell_volume        1293.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205107
_cod_database_fobs_code          2205107