4a,6,7,8a-Tetrahydro[1,3]dithiolo[4',5':5,6][1,4]dithiino[2,3-<i>b</i>][1,4]dioxine-2-thione. A Precursor for the Preparation of New Donor Molecules and Derived Conducting Cation Radical Salts
Faulmann, C.; Cassoux, P.; Kotov, A.I.; Yagubskii, E.B.; Acta Crystallographica Section C 51 (1995) 149–151; doi:10.1107/S0108270194007286

data_2010404
_publ_section_title
;4a,6,7,8a-Tetrahydro[1,3]dithiolo[4',5':5,6][1,4]dithiino[2,3-<i>b</i>][1,4]dioxine-2-thione.
 A Precursor for the Preparation of New Donor Molecules and Derived Conducting
 Cation Radical Salts
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              149
_journal_page_last               151
_journal_paper_doi               10.1107/S0108270194007286
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H6 O2 S5'
_chemical_formula_sum            'C7 H6 O2 S5'
_chemical_formula_weight         282.4
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.040(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.631(2)
_cell_length_b                   5.4910(10)
_cell_length_c                   9.8950(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      4.5
_cell_volume                     522.95(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1121
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.89
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     91
_refine_ls_number_reflns         821
_refine_ls_R_factor_obs          3.9
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         4.5
_reflns_number_observed          821
_reflns_number_total             1033
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1109.cif
_cod_data_source_block           pa1109_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        522.9(2)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010404