5-Benzyl-5-phenyl[1,3]dithiolo[4,5-<i>d</i>][1,3]dithiole-2-thione
Kaynak, F. Betül; Özbey, Süheyla; Öztürk, Turan; Ertaş, Erdal; Acta Crystallographica Section C 57 (2001) 319–320; doi:10.1107/S0108270100019764

data_2011796
_publ_section_title
;
 5-Benzyl-5-phenyl[1,3]dithiolo[4,5-<i>d</i>][1,3]dithiole-2-thione
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              319
_journal_page_last               320
_journal_paper_doi               10.1107/S0108270100019764
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C17 H12 S5 '
_chemical_formula_sum            'C17 H12 S5'
_chemical_formula_weight         376.62
_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'
_atom_type_scat_source           'Int. Tab. IV'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.538(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.178(3)
_cell_length_b                   6.3433(6)
_cell_length_c                   19.227(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      42.7
_cell_measurement_theta_min      22.2
_cell_volume                     1694.2(5)
_computing_data_collection       'CAD4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1965)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM (Fair, 1990)'
_computing_structure_solution    Sir-MolEN
_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  .048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3891
_diffrn_reflns_theta_max         74.4
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.23
_exptl_absorpt_correction_T_max  .571
_exptl_absorpt_correction_T_min  .171
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .300
_exptl_crystal_size_mid          .150
_exptl_crystal_size_min          .090
_refine_diff_density_max         .41
_refine_diff_density_min         -.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .95
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2513
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(F)+(0.02*F)^2^+0.85]
except w = 0 if F^2^ < cutoff.\s^2^F , cutoff=3.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .054
_reflns_number_gt                2513
_reflns_number_total             3448
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fr1309.cif
_cod_data_source_block           X
_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/c'
_cod_original_formula_sum        'C17 H12 S5 '
_cod_database_code               2011796