2,3-Dihydro-1,4-dithiaphenanthrene 1,4-Dioxide
Martinez-Alcazar, M. P.; Fonseca, I.; Cano, F. H.; Acta Crystallographica Section C 52 (1996) 1787–1789; doi:10.1107/S0108270196001771

data_2005094
_publ_section_title
;
 2,3-Dihydro-1,4-dithiaphenanthrene 1,4-Dioxide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1787
_journal_page_last               1789
_journal_paper_doi               10.1107/S0108270196001771
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H10 O2 S2'
_chemical_formula_weight         250.32
_chemical_name_systematic
;
 1,2,3,4-tetrahydro-1,4-disulfinylphenanthrene
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.391(2)
_cell_length_b                   11.140(2)
_cell_length_c                   20.373(4)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      6
_cell_volume                     2131.3(7)
_computing_cell_refinement       'LSUCRE (Appleman, 1971)'
_computing_data_collection       'Seifert XRD 3000S software'
_computing_data_reduction        'XRAY80 1(Stewart, Kundell & Baldwin, 1980)'
_computing_molecular_graphics    'Xtal3.0 (Hall & Stewart, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Seifert XRD 3000S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1524
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         4.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.367
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stewart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.883
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.057P)^2^]
where P = 1/3[max(F~o~^2^,0) + 2F~c~^2^]
;
_refine_ls_wR_factor_all         0.1058
_refine_ls_wR_factor_obs         0.0917
_reflns_number_observed          929
_reflns_number_total             1524
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1051.cif
_cod_data_source_block           soso
_cod_database_code               2005094