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_4112779
_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 O S4 '
_chemical_formula_sum            'C12 H20 O S4'
_chemical_formula_weight         308.551
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           maXus
_cell_angle_alpha                69.516(6)
_cell_angle_beta                 83.248(6)
_cell_angle_gamma                67.72(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0020(12)
_cell_length_b                   9.0860(13)
_cell_length_c                   11.798(3)
_cell_measurement_temperature    298
_cell_volume                     743.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.799
_diffrn_measured_fraction_theta_max 0.799
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2565
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       Cube
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0730
_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^)+(0.0400P)^2^+1.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                1301
_reflns_number_total             2565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047729isi20040420_052505.cif
_cod_data_source_block           global
_cod_original_cell_volume        743.5(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C12 H20 O S4 '
_cod_database_code               4112779