Crossover Point between Dialkoxy Disulfides (ROSSOR) and Thionosulfites ((RO)2SS): Prediction, Synthesis, and Structure
Eli Zysman-Colman; Neysa Nevins; Nicolas Eghbali; James P. Snyder; David N. Harpp; Journal of the American Chemical Society 128 (2006) 291–304; doi:10.1021/ja0559395

data_4110332
_publ_contact_author_address
;
      University of McGill
      Department of Chemistry
      Otto Maass Chemistry Building
      801 Sherbrooke St. West
      Montr\'eal, Qu\'ebec
      Canada H3A 2K6
;
_publ_contact_author_email       david.harpp@mcgill.ca
_publ_contact_author_fax         '+1 514 343 2382'
_publ_contact_author_name        'Dr. David N. Harpp'
_publ_contact_author_phone       '+1 514 343 6685'
_publ_section_title
;
 Crossover Point between Dialkoxy Disulfides (ROSSOR) and Thionosulfites
 ((RO)2SS): Prediction, Synthesis, and Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              291
_journal_page_last               304
_journal_paper_doi               10.1021/ja0559395
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C8 H8 O2 S2'
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_cell_length_c                   7.2198(4)
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_cell_measurement_theta_min      2.94
_cell_volume                     853.42(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_theta_full        66.69
_diffrn_reflns_theta_max         66.69
_diffrn_reflns_theta_min         5.62
_exptl_absorpt_coefficient_mu    5.283
_exptl_absorpt_correction_T_max  0.4334
_exptl_absorpt_correction_T_min  0.2827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      0
_exptl_crystal_description       irreg
_exptl_crystal_F_000             416
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_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.419
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     141
_refine_ls_number_reflns         1369
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_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.5191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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