5,6-Diphenyl[1,3]dithiolo[4,5-<i>b</i>]dithiine-2-thione
Kaynak, F. Betül; Özbey, Süheyla; Öztürk, Turan; Ertaş, Erdal; Acta Crystallographica Section C 57 (2001) 926–928; doi:10.1107/S0108270101006679

data_2012125
_publ_section_title
;
 5,6-Diphenyl[1,3]dithiolo[4,5-<i>b</i>]dithiine-2-thione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              926
_journal_page_last               928
_journal_paper_doi               10.1107/S0108270101006679
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H10 S5 '
_chemical_formula_sum            'C17 H10 S5'
_chemical_formula_weight         374.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 101.54(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.343(2)
_cell_length_b                   5.2730(10)
_cell_length_c                   26.029(7)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    295
_cell_measurement_theta_max      42.58
_cell_measurement_theta_min      15.47
_cell_volume                     1659.8(6)
_computing_data_collection       'CAD4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 2000)'
_computing_publication_material  'Platon (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir-MolEN (Burla et al., 1989)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .075
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            3865
_diffrn_reflns_theta_max         74.22
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.36
_exptl_absorpt_correction_T_max  .466
_exptl_absorpt_correction_T_min  .272
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         .442
_refine_diff_density_min         -.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2125
_refine_ls_R_factor_gt           .0575
_refine_ls_shift/su_max          .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.0036P], where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1493
_reflns_number_gt                2125
_reflns_number_total             3393
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1325.cif
_cod_data_source_block           VII
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H10 S5 '
_cod_database_code               2012125