Diiodidobis[(<i>E</i>)-1-(2-pyridylmethylene)thiosemicarbazone-κ<i>S</i>]mercury(II)
Fan, Ying-Ju; Ma, Jian-Ping; Sun, Zhong-Xi; Acta Crystallographica Section E 63 (2007) m2044–m2044; doi:10.1107/S1600536807031340

data_2214532
_publ_section_title
Diiodidobis[(<i>E</i>)-1-(2-pyridylmethylene)thiosemicarbazone-\k<i>S</i>]mercury(II)
_journal_coeditor_code           BT2394
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2044
_journal_page_last               m2044
_journal_paper_doi               10.1107/S1600536807031340
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Hg I2 (C7 H8 N4 S)2]'
_chemical_formula_moiety         'C14 H16 Hg I2 N8 S2'
_chemical_formula_sum            'C14 H16 Hg I2 N8 S2'
_chemical_formula_weight         814.86
_chemical_name_systematic
;
Diiodidobis[(E)-1-(2-pyridylmethylene)thiosemicarbazone-\kS]mercury(II)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.137(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.973(5)
_cell_length_b                   7.0494(17)
_cell_length_c                   17.454(4)
_cell_measurement_reflns_used    3233
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.826
_cell_measurement_theta_min      2.396
_cell_volume                     2273.3(10)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5534
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    9.686
_exptl_absorpt_correction_T_max  0.4442
_exptl_absorpt_correction_T_min  0.1592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.957
_refine_diff_density_min         -2.786
_refine_ls_extinction_coef       0.00154(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2001)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0614P)^2^+22.4472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                1888
_reflns_number_total             2048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2394.cif
_cod_data_source_block           I
_cod_original_cell_volume        2273.4(9)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214532
_cod_database_fobs_code          2214532