Di-μ-chloro-bis[(2-ammoniobenzenethiolato-<i>S</i>)chloromercury(II)]
Davidović, Naka; Matković-Čalogović, Dubravka; Popović, Zora; Vedrina-Dragojević, Irena; Acta Crystallographica Section C 54 (1998) 574–576; doi:10.1107/S0108270197016788

data_2007249
_publ_section_title
;
 Di-\m-chloro-bis[(2-ammoniobenzenethiolato-<i>S</i>)chloromercury(II)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              574
_journal_page_last               576
_journal_paper_doi               10.1107/S0108270197016788
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Hg2 Cl4 (C6 H7 NS)2]'
_chemical_formula_moiety         'C12 H14 N2 S2 Hg2 Cl4'
_chemical_formula_structural     '(C6 H7 N S Hg Cl2)2'
_chemical_formula_sum            'C12 H14 Cl4 Hg2 N2 S2'
_chemical_formula_weight         793.36
_chemical_name_systematic
;
bis{\m-chloro-[chloro-2-ammoniobenzenethiolato]mercury(II)}
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.786(2)
_cell_length_b                   14.5040(10)
_cell_length_c                   7.437(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    295.00(10)
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      11.1
_cell_volume                     1918.5(8)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe, 1995a)'
_computing_data_reduction        'X-RED (Stoe, 1995b)'
_computing_molecular_graphics
'PLATON97 (Spek, 1997), PLUTON96 (Spek, 1996)'
_computing_publication_material  PLATON97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type
'Philips PW1100 diffractometer updated by Stoe'
_diffrn_measurement_method       \w-2\q
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            5516
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        4.6
_diffrn_standards_interval_time  90
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    16.755
_exptl_absorpt_correction_T_max  0.2644
_exptl_absorpt_correction_T_min  0.0154
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.56_(0.86\%A_from_Hg)
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.00278(13)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    H_atoms:_see_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0356P)^2^+1.4042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                1857
_reflns_number_total             2791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mu1360.cif
_cod_data_source_block           mu1360
_cod_depositor_comments
;
 Removing duplicate lines from the aniso value loop.

 Antanas Vaitkus,
 2018-05-24

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0356P)^2^+1.4042P] 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^)+(0.0356P)^2^+1.4042P] 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_formula_sum        'C12 H14 N2 S2 Hg2 Cl4'
_cod_database_code               2007249