Dichlorido(6-methyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')mercury(II)
Ahmadi, Roya; Ebadi, Amin; Kalateh, Khadijeh; Norouzi, Ali; Amani, Vahid; Acta Crystallographica Section E 64 (2008) m1407–; doi:10.1107/S1600536808032777

data_2219887
_publ_section_title
;
 Dichlorido(6-methyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')mercury(II)
;
_journal_coeditor_code           HK2551
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1407
_journal_paper_doi               10.1107/S1600536808032777
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg Cl2 (C11 H10 N2)]'
_chemical_formula_moiety         'C11 H10 Cl2 Hg N2'
_chemical_formula_sum            'C11 H10 Cl2 Hg N2'
_chemical_formula_weight         441.70
_chemical_name_systematic
;
Dichlorido(6-methyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')mercury(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4742(19)
_cell_length_b                   16.164(3)
_cell_length_c                   8.2107(16)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.23
_cell_volume                     1210.5(4)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14334
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.129
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
<i>via</i> shape of crystal determined optically (<i>X-SHAPE</i> and
<i>X-RED</i>; Stoe & Cie, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.118
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1638P)^2^+3.9978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                2925
_reflns_number_total             3263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2551.cif
_cod_data_source_block           I
_cod_original_cell_volume        1210.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219887
_cod_database_fobs_code          2219887