First isolation of eclipsed vic-disulfoxide: 7,8-dithiabicyclo[4.2.1]nona-2,4-diene 7-exo,8-exo-dioxide.
Ishii, Akihiko; Kashiura, Satoshi; Oshida, Hideaki; Nakayama, Juzo; Organic letters 6 (2004) 2623–2626; doi:10.1021/ol049031f

data_1507060
_publ_section_title
;
 First isolation of eclipsed vic-disulfoxide:
 7,8-dithiabicyclo[4.2.1]nona-2,4-diene 7-exo,8-exo-dioxide.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              2623
_journal_page_last               2626
_journal_paper_doi               10.1021/ol049031f
_journal_volume                  6
_journal_year                    2004
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C7 H8 O2 S2 '
_chemical_formula_sum            'C7 H8 O2 S2'
_chemical_formula_weight         153.18
_chemical_name_systematic
;
8-Thiabicyclo[3.2.1]octa-2,6-diene 8,8-dioxide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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                   25.122(8)
_cell_length_b                   7.078(2)
_cell_length_c                   7.922(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      24.19
_cell_volume                     1408.6(8)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device       'Mac Science MXC3K'
_diffrn_measurement_method       '\q \w scans'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.12166
_diffrn_orient_matrix_UB_12      -0.00656
_diffrn_orient_matrix_UB_13      0.02964
_diffrn_orient_matrix_UB_21      0.03283
_diffrn_orient_matrix_UB_22      -0.03004
_diffrn_orient_matrix_UB_23      0.08522
_diffrn_orient_matrix_UB_31      0.00743
_diffrn_orient_matrix_UB_32      0.02527
_diffrn_orient_matrix_UB_33      0.10870
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' CuK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1596
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    6.351
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
psi-scan (North, Philips & Mathews, 1968)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0934
_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^)+(0.1412P)^2^+3.2175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2494
_reflns_number_gt                1137
_reflns_number_total             1246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol049031fsi20040526_105132.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P n m a       '
_cod_original_formula_sum        'C7 H8 O2 S2 '
_cod_database_code               1507060