<i>catena</i>-{[HgCl~2~([18]aneS~2~O~4~)]HgCl~2~} at 150K: a Redetermination and Reinterpretation
Blake, A. J.; Parsons, S.; Radek, C.; Schröder, M.; Acta Crystallographica Section C 52 (1996) 21–24; doi:10.1107/S0108270195008717

data_2004371
_publ_section_title
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 <i>catena</i>-{[HgCl~2~([18]aneS~2~O~4~)]HgCl~2~} at 150K: a
 Redetermination and Reinterpretation
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              21
_journal_page_last               24
_journal_paper_doi               10.1107/S0108270195008717
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Hg2 Cl4 (C12 H24 O4 S2)]'
_chemical_formula_structural     '[C12 H24 Cl2 Hg O4 S2, Hg Cl2]n'
_chemical_formula_sum            'C12 H24 Cl4 Hg2 O4 S2'
_chemical_formula_weight         839.41
_chemical_name_systematic
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catena-{1,4,7,10-tetraoxa-13,16-dithiacyclooctadecane-S,S'-mercury(II)-
bis(\m-chloro)-mercury(II)dichloride}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.45(3)
_cell_angle_beta                 95.02(3)
_cell_angle_gamma                105.78(4)
_cell_formula_units_Z            2
_cell_length_a                   8.269(4)
_cell_length_b                   11.310(5)
_cell_length_c                   12.332(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     1102.9(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method
;
\w-2\q scans using on-line profile fitting (Clegg, 1981)
;
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4859
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.590
_exptl_absorpt_correction_T_max  0.020
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type
'semi-empirical, \y scans (SHELXTL; Sheldrick, 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_description       tablet
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.109
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment
'H atoms riding on C atoms with U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         -0.150
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.057P)^2^+2.17P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0933
_refine_ls_wR_factor_obs         0.0871
_reflns_number_observed          3585
_reflns_number_total             3886
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1033.cif
_cod_data_source_block           hgclso
_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^)+(0.057P)^2^+2.17P] 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^)+(0.057P)^2^+2.17P] 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        1102.9(8)
_cod_database_code               2004371