Bis(μ-<i>N</i>,<i>N</i>',<i>N</i>''-tri-3-pyridylpyridine-1,3,5-tricarboxamide-κ^2^<i>N</i>:<i>N</i>')bis[dichloridomercury(II)] methanol disolvate
Wang, Pei; Wang, Yufei; Huang, Chao; Chang, Lixiang; Wu, Jie; Acta Crystallographica Section E 67 (2011) m859–; doi:10.1107/S160053681102040X

data_2230765
_publ_section_title
;
 Bis(\m-<i>N</i>,<i>N</i>',<i>N</i>''-tri-3-pyridylpyridine-1,3,5-tricarboxamide-\k^2^<i>N</i>:<i>N</i>')bis[dichloridomercury(II)]
 methanol disolvate
;
_journal_coeditor_code           KP2329
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m859
_journal_paper_doi               10.1107/S160053681102040X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg2 Cl4 (C24 H18 N6 O3)2], 2C H4 O'
_chemical_formula_moiety         'C48 H36 Cl4 Hg2 N12 O6, 2(C H4 O)'
_chemical_formula_sum            'C50 H44 Cl4 Hg2 N12 O8'
_chemical_formula_weight         1483.95
_chemical_name_systematic
;
Bis(\m-<i>N</i>,<i>N</i>',<i>N</i>''-tri-3-pyridylpyridine-1,3,5-
tricarboxamide-\k^2^<i>N</i>:<i>N</i>')bis[dichloridomercury(II)] methanol
disolvate
;
_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           SHELXL-97
_cell_angle_alpha                66.81(3)
_cell_angle_beta                 84.66(3)
_cell_angle_gamma                86.40(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6772(17)
_cell_length_b                   12.243(2)
_cell_length_c                   13.530(3)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0212
_cell_measurement_theta_min      2.7718
_cell_volume                     1315.0(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14489
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    6.100
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7382
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+1.2163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                4461
_reflns_number_total             5170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2329.cif
_cod_data_source_block           I
_cod_original_cell_volume        1315.0(4)
_cod_database_code               2230765
_cod_database_fobs_code          2230765