(5,5'-Dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
Tadayon Pour, Nasim; Ebadi, Amin; Abedi, Anita; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m1305–; doi:10.1107/S160053680802953X

data_2219615
_publ_contact_author
;
  'Amani, Vahid'
   Islamic Azad University
   Shahr-e-Rey Branch
   Tehran
   Iran
;
_publ_section_title
;
 (5,5'-Dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
;
_journal_coeditor_code           HK2531
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1305
_journal_paper_doi               10.1107/S160053680802953X
_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
;
(5,5'-Dimethyl-2,2'-bipyridine-\k^2^N,N')diiodidomercury(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.0325(8)
_cell_length_b                   15.0654(8)
_cell_length_c                   14.0579(10)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      2.40
_cell_volume                     3183.7(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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Bruker SMART CCD area-detector diffractometer'
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23007
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.530
_exptl_absorpt_correction_T_max  0.0753
_exptl_absorpt_correction_T_min  0.0152
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
shape of crystal determined optically
(X-SHAPE and X-RED32; Stoe& Cie, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+17.4498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                3418
_reflns_number_total             4306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2531.cif
_cod_data_source_block           I
_cod_database_code               2219615
_cod_database_fobs_code          2219615