Bis[(methylsulfanyl)carbonyl]disulfane
Ford, David K.; Young Jr, Victor G.; Barany, George; Acta Crystallographica Section E 68 (2012) o2102–; doi:10.1107/S1600536812024750

data_2235439
_publ_section_title
;
 Bis[(methylsulfanyl)carbonyl]disulfane
;
_journal_coeditor_code           GW2119
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2102
_journal_paper_doi               10.1107/S1600536812024750
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H6 O2 S4'
_chemical_formula_moiety         'C4 H6 O2 S4'
_chemical_formula_sum            'C4 H6 O2 S4'
_chemical_formula_weight         214.33
_chemical_name_common            Bis[(methylthio)carbonyl]disulfane
_chemical_name_systematic
;
Bis[(methylsulfanyl)carbonyl]disulfane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                109.875(2)
_cell_angle_beta                 92.154(2)
_cell_angle_gamma                101.481(2)
_cell_formula_units_Z            2
_cell_length_a                   5.3300(7)
_cell_length_b                   8.6935(12)
_cell_length_c                   9.9166(13)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.20
_cell_volume                     420.71(10)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5024
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                1774
_reflns_number_total             1894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2119.cif
_cod_data_source_block           I
_cod_database_code               2235439
_cod_database_fobs_code          2235439