Ethanedithiol diacetate
Fleischer, Holger; Schollmeyer, Dieter; Acta Crystallographica Section E 57 (2001) o330–o331; doi:10.1107/S1600536801004408

data_2200194
_publ_section_title
;
 Ethanedithiol diacetate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o330
_journal_page_last               o331
_journal_paper_doi               10.1107/S1600536801004408
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C6 H10 O2 S2'
_chemical_formula_moiety         'C6 H10 O2 S2'
_chemical_formula_sum            'C6 H10 O2 S2'
_chemical_formula_weight         178.26
_chemical_name_systematic
;
Ethanedithiol Diacetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.449(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1677(6)
_cell_length_b                   7.1944(9)
_cell_length_c                   11.6869(15)
_cell_measurement_reflns_used    2083
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.3
_cell_volume                     427.30(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       '\q and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .1008
_diffrn_reflns_av_sigmaI/netI    .0700
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2629
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    .564
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             188
_exptl_crystal_size_max          1.26
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .30
_refine_diff_density_max         .451
_refine_diff_density_min         -.253
_refine_ls_extinction_coef       .19(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          .0414
_refine_ls_R_factor_gt           .0399
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.0812P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .1157
_refine_ls_wR_factor_ref         .1180
_reflns_number_gt                968
_reflns_number_total             1042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6061.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200194
_cod_database_fobs_code          2200194