Reversible Disulfur Monoxide (S2O)-Forming Retro-Diels-Alder Reaction. Disproportionation of S2O to Trithio-Ozone (S3) and Sulfur Dioxide (SO2) and Reactivities of S2O and S3
Juzo Nakayama; Satoshi Aoki; Jun Takayama; Akira Sakamoto; Yoshiaki Sugihara; Akihiko Ishii; Journal of the American Chemical Society 126 (2004) 9085–9093; doi:10.1021/ja047729i

data_4112778
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science, Saitama University, Sakura-ku,
Saitama, Saitama 338-8570, Japan
;
_publ_contact_author_email       'nakaj@post.saitama-u.ac.jp '
_publ_contact_author_fax         '+81-48-858-3700 '
_publ_contact_author_name        'Dr. Juzo Nakayama '
_publ_contact_author_phone       '+81-48-858-3390 '
_publ_section_title
;
 Reversible Disulfur Monoxide (S2O)-Forming Retro-Diels-Alder Reaction.
 Disproportionation of S2O to Trithio-Ozone (S3) and Sulfur Dioxide (SO2)
 and Reactivities of S2O and S3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9085
_journal_page_last               9093
_journal_paper_doi               10.1021/ja047729i
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C12 H20 O2 S3 '
_chemical_formula_sum            'C12 H20 O2 S3'
_chemical_formula_weight         292.482
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5690(14)
_cell_length_b                   11.644(2)
_cell_length_c                   27.952(5)
_cell_measurement_temperature    298
_cell_volume                     2789.0(8)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device       'DIP Image plate'
_diffrn_measurement_method       IP
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3208
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       Cube
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                1522
_reflns_number_total             2819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047729isi20040420_052438.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C12 H20 O2 S3 '
_cod_database_code               4112778