Tetrakis[μ-1,3-bis(4-methyl-2-pyridylimino)isoindolinato]trimercury(II) dinitrate methanol tetrasolvate
Wicholas, Mark; Dietrich, Brandon L.; Anderson, Oren P.; Cour, Agnete la; Acta Crystallographica Section E 62 (2006) m1689–m1690; doi:10.1107/S1600536806023944

data_2209628
_publ_section_title
;
 Tetrakis[\m-1,3-bis(4-methyl-2-pyridylimino)isoindolinato]trimercury(II)
 dinitrate methanol tetrasolvate
;
_journal_coeditor_code           OM2023
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1689
_journal_page_last               m1690
_journal_paper_doi               10.1107/S1600536806023944
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Hg3 (C20 H16 N5)4] (N O3)2, 4C H4 O'
_chemical_formula_moiety         'C80 H64 Hg3 N20 2+, 2N O3 -, 4C H4 O'
_chemical_formula_sum            'C84 H80 Hg3 N22 O10'
_chemical_formula_weight         2143.34
_chemical_name_systematic
;
Tetrakis[\m-1,3-bis(4-methyl-2-pyridylimino)isoindolinato]trimercury(II)
dinitrate methanol tetrasolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 126.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.285(5)
_cell_length_b                   19.755(4)
_cell_length_c                   19.376(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      3.24
_cell_volume                     8115(4)
_computing_cell_refinement       'SAINT (Bruker, 2003'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33142
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.736
_exptl_absorpt_correction_T_max  0.2533
_exptl_absorpt_correction_T_min  0.1445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.745
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                6461
_reflns_number_total             8318
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_cell_volume        8115(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209628
_cod_database_fobs_code          2209628