(4,4'-Dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
Yousefi, Mohammad; Tadayon Pour, Nasim; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m1259–; doi:10.1107/S1600536808028791

data_2219610
_publ_section_title
;
 (4,4'-Dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
;
_journal_coeditor_code           HK2525
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1259
_journal_paper_doi               10.1107/S1600536808028791
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg I2 (C12 H12 N2)]'
_chemical_formula_moiety         'C12 H12 Hg I2 N2'
_chemical_formula_sum            'C12 H12 Hg I2 N2'
_chemical_formula_weight         638.63
_chemical_name_systematic
;
(4,4'-Dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')diiodidomercury(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                69.383(8)
_cell_angle_beta                 88.448(8)
_cell_angle_gamma                74.670(8)
_cell_formula_units_Z            2
_cell_length_a                   8.4214(9)
_cell_length_b                   9.8391(10)
_cell_length_c                   10.2983(10)
_cell_measurement_reflns_used    2145
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.12
_cell_volume                     768.18(15)
_computing_cell_refinement       'SMART (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      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8874
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.019
_exptl_absorpt_correction_T_max  0.1832
_exptl_absorpt_correction_T_min  0.0221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.379
_refine_ls_extinction_coef       0.0071(13)
_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   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         1.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1080P)^2^+1.3499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                3467
_reflns_number_total             4123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2525.cif
_cod_data_source_block           I
_cod_original_cell_volume        768.18(14)
_cod_database_code               2219610
_cod_database_fobs_code          2219610