Diiodobis(1-methyl-1,3-imidazolium-2-thiolato-<i>S</i>)mercury(II)
Pavlović, Gordana; Popović, Zora; Soldin, Željka; Matković-Čalogović, Dubravka; Acta Crystallographica Section C 56 (2000) 801–803; doi:10.1107/S0108270100005825

data_2011134
_publ_section_title
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 Diiodobis(1-methyl-1,3-imidazolium-2-thiolato-<i>S</i>)mercury(II)
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              801
_journal_page_last               803
_journal_paper_doi               10.1107/S0108270100005825
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Hg I2 (C4 H6 N2)2]'
_chemical_formula_moiety         'C8 H12 Hg I2 N4 S2'
_chemical_formula_sum            'C8 H12 Hg I2 N4 S2'
_chemical_formula_weight         682.73
_chemical_name_systematic
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 bis[iodo(1-methyl-1,3-imidazolium-2-thiolato-S)]mercury(II)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.543(2)
_cell_length_b                   13.996(5)
_cell_length_c                   9.9180(7)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      10.0
_cell_volume                     1602.3(6)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device_type
'Philips PW1100 diffractometer updated by Stoe'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0600
_diffrn_reflns_av_sigmaI/netI    .0382
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5113
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        6.4
_diffrn_standards_interval_time  90
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    13.706
_exptl_absorpt_correction_T_max  .505
_exptl_absorpt_correction_T_min  .074
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          .696
_exptl_crystal_size_mid          .382
_exptl_crystal_size_min          .050
_refine_diff_density_max         .992
_refine_diff_density_min         -1.445
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   '-0.007(8); 2110 Friedel pairs'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          .064
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0793P)^2^+0.3812P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .116
_reflns_number_gt                3590
_reflns_number_total             4575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1398.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0793P)^2^+0.3812P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0793P)^2^+0.3812P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1602.3(7)
_cod_database_code               2011134
_cod_database_fobs_code          2011134