Structures of trimethyloxosulfonium salts. VIII. New refinement of the perchlorate (CH~3~)~3~SO^+^.ClO~4~^{-^}
Kolinsky, C.; Puget, R.; de Brauer, C.; Jannin, M.; Acta Crystallographica Section C 50 (1994) 1514–1516; doi:10.1107/S0108270194000983

data_2010026
_publ_section_title
;
 Structures of trimethyloxosulfonium salts. VIII. New refinement of the
 perchlorate (CH~3~)~3~SO^+^.ClO~4~^{-^}
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1514
_journal_page_last               1516
_journal_paper_doi               10.1107/S0108270194000983
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C3 H9 O1 S1 +,Cl1 O4 -'
_chemical_formula_sum            'C3 H9 Cl O5 S'
_chemical_formula_weight         192.62
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.605(2)
_cell_length_b                   11.605(2)
_cell_length_c                   6.005(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     808.7(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6473
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        '2.1 in 114 h'
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.6865
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      1.55(5)
_exptl_crystal_density_method    pycnometry
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.245
_refine_ls_extinction_coef       2.7496E-6
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.333
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1062
_refine_ls_R_factor_obs          0.0249
_refine_ls_shift/esd_max         <=0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0246
_reflns_number_observed          1062
_reflns_number_total             1072
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            du1067.cif
_cod_data_source_block           du1067_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s(F)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(F)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        808.7(5)
_cod_original_formula_sum        'C3 H9 Cl1 O5 S1'
_cod_database_code               2010026