(2,2'-Bipyridine <i>N</i>,<i>N</i>'-dioxide-κ^2^<i>O</i>,<i>O</i>')diiodomercury(II)
Tedmann, Onyango M.; Zavalij, Peter Y.; Madan, Stanley K.; Oliver, Scott R.J.; Acta Crystallographica Section E 61 (2005) m214–m216; doi:10.1107/S1600536804033707

data_2205108
_publ_section_title
;
 (2,2'-Bipyridine
 <i>N</i>,<i>N</i>'-dioxide-\k^2^<i>O</i>,<i>O</i>')diiodomercury(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m214
_journal_page_last               m216
_journal_paper_doi               10.1107/S1600536804033707
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Hg I2 (C10 H8 N2 O2)]'
_chemical_formula_moiety         'C10 H8 Hg I2 N2 O2'
_chemical_formula_sum            'C10 H8 Hg I2 N2 O2'
_chemical_formula_weight         642.57
_chemical_name_common            'Mercury diiodide bis-oxypyridine'
_chemical_name_systematic
;
(2,2'-Bypiridine N,N'-dioxide-\k^2^O,O')diiodinemercury(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           'SHELXL97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.998(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.433(4)
_cell_length_b                   15.690(7)
_cell_length_c                   10.024(5)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.3
_cell_volume                     1402.8(11)
_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, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8603
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    15.365
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.936
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0001P)^2^] where P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                1448
_reflns_number_total             2413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205108
_cod_database_fobs_code          2205108