1α,4α,4aβ,9β,10β,10aβ-Hexahydro-9,10-epithioanthracene-1,4-diol
Bats, Jan W.; Krämer, Norbert H.; Linde, Hermann F.G.; Acta Crystallographica Section C 55 (1999) IUC9900027–; doi:10.1107/S0108270199099588

data_2008406
_publ_section_title
;
 1\a,4\a,4a\b,9\b,10\b,10a\b-Hexahydro-9,10-epithioanthracene-1,4-diol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900027
_journal_paper_doi               10.1107/S0108270199099588
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C14 H14 O2 S'
_chemical_formula_weight         246.31
_chemical_name_systematic
;
1\a,4\a,4a\b,9\b,9a\b,10\b-hexahydro-9,10-Epithioanthracene-1,4-diol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.636(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3176(6)
_cell_length_b                   8.9755(6)
_cell_length_c                   17.9090(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59
_cell_measurement_theta_min      51
_cell_volume                     1173.88(14)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1996)'
_computing_publication_material  'CIF in SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4787
_diffrn_reflns_theta_full        69.79
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         4.95
_diffrn_standards_decay_%        1.50
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type
'empirical by \y scans of 6 reflections (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.274
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   2.148
_refine_ls_hydrogen_treatment
'H atoms were refined with isotropic displacement parameters'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.148
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                2154
_reflns_number_total             2210
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0104.cif
_cod_data_source_block           linde
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008406
_cod_database_fobs_code          2008406