(2,2'-Dimethyl-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
Abedi, Anita; Yahyazade Bali, Effat; Acta Crystallographica Section E 66 (2010) m1023–; doi:10.1107/S1600536810029302

data_2226939
_publ_contact_author
;
  'Abedi, Anita'
   Department of Chemistry
   Islamic Azad University
   North Tehran Branch
   Tehran
   Iran
;
_publ_section_title
;
 (2,2'-Dimethyl-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
;
_journal_coeditor_code           HY2334
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1023
_journal_paper_doi               10.1107/S1600536810029302
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Hg I2 (C8 H8 N2 S2)]'
_chemical_formula_moiety         'C8 H8 Hg I2 N2 S2'
_chemical_formula_sum            'C8 H8 Hg I2 N2 S2'
_chemical_formula_weight         650.67
_chemical_name_systematic
;
(2,2'-Dimethyl-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>,<i>N</i>')diiodidomercury(II)
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_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                   12.9059(10)
_cell_length_b                   14.8605(11)
_cell_length_c                   14.9432(11)
_cell_measurement_reflns_used    4823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     2865.9(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27850
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    15.314
_exptl_absorpt_correction_T_max  0.191
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                2746
_reflns_number_total             3135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2334.cif
_cod_data_source_block           I
_cod_database_code               2226939
_cod_database_fobs_code          2226939