Bis(<i>tert</i>-butylsulfonyl) Disulfide
Freeman, F.; Ma, X.-B.; Ziller, J. W.; Lin, R. I.; Acta Crystallographica Section C 51 (1995) 661–663; doi:10.1107/S010827019400781X

data_2003344
_publ_section_title
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 Bis(<i>tert</i>-butylsulfonyl) Disulfide
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              661
_journal_page_last               663
_journal_paper_doi               10.1107/S010827019400781X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H18 O4 S4'
_chemical_formula_sum            'C8 H18 O4 S4'
_chemical_formula_weight         306.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 98.13(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.392(2)
_cell_length_b                   5.6940(11)
_cell_length_c                   19.951(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    153
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1393.6(6)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            1858
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1398
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|)+0.0004(|F~o~|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1398
_reflns_number_total             1502
_reflns_observed_criterion       |F~o~|>2.0\s(|F~o~|)
_cod_data_source_file            hh1027.cif
_cod_data_source_block           hh1027a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(|F~o~|)+0.0004(|F~o~|)^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^2^(|F~o~|)+0.0004(|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1393.5(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003344