2,2'-Spirobi(1,3-benzodithiole)
Ueda, Kazumasa; Iwamatsu, Masaki; Sugimoto, Toyonari; Tada, Toshiji; Nishimura, Kei-Ichiro; Acta Crystallographica Section C 56 (2000) e160–e161; doi:10.1107/S0108270100003528

data_2010839
_publ_section_title
;
 2,2'-Spirobi(1,3-benzodithiole)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e160
_journal_page_last               e161
_journal_paper_doi               10.1107/S0108270100003528
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H8 S4'
_chemical_formula_sum            'C13 H8 S4'
_chemical_formula_weight         292.45
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.287(6)
_cell_length_b                   6.287(6)
_cell_length_c                   31.930(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      10.4
_cell_volume                     1262.1(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1985)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .9979
_diffrn_measured_fraction_theta_max .9979
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            934
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_standards_decay_%        .70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .723
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .17
_refine_diff_density_min         -.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     77
_refine_ls_number_reflns         803
_refine_ls_R_factor_gt           .0347
_refine_ls_shift/su_max          .0388
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0453
_reflns_number_gt                755
_reflns_number_total             934
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            qa0227.cif
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_cod_original_cell_volume        1261.9(8)
_cod_database_code               2010839
_cod_database_fobs_code          2010839