A 1:2 complex of mercury(II) chloride with 1,3-imidazole-2-thione
Pavlović, Gordana; Popović, Zora; Soldin, Željka; Matković-Čalogović, Dubravka; Acta Crystallographica Section C 56 (2000) 61–63; doi:10.1107/S0108270199013736

data_2010545
_publ_section_title
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 A 1:2 complex of mercury(II) chloride with 1,3-imidazole-2-thione
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              61
_journal_page_last               63
_journal_paper_doi               10.1107/S0108270199013736
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Hg Cl2 (C3 H4 N2 S)2]'
_chemical_formula_sum            'C6 H8 Cl2 Hg N4 S2'
_chemical_formula_weight         471.77
_chemical_name_systematic
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bis[chloro(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                   7.5296(11)
_cell_length_b                   13.7209(19)
_cell_length_c                   11.7587(16)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      9.0
_cell_volume                     1214.8(3)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995b)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1995a)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_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  .029
_diffrn_reflns_av_sigmaI/netI    .0581
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3067
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_time  90
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    13.425
_exptl_absorpt_correction_T_max  .668
_exptl_absorpt_correction_T_min  .158
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1995a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .03
_refine_diff_density_max         .789
_refine_diff_density_min         -.898
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.022(10)
_refine_ls_extinction_coef       .00034(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .897
_refine_ls_R_factor_all          .079
_refine_ls_R_factor_gt           .030
_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^)+(0.0278P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .064
_reflns_number_gt                1545
_reflns_number_total             2426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1432.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^)+(0.0278P)^2^] 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^)+(0.0278P)^2^]
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_database_code               2010545