5,6-Dihydro-5,6-diphenyl-1,3-dithiolo[4,5-<i>b</i>][1,4]dithiine-2-thione (DHPT-DTT), C~17~H~12~S~5~
Qi, F.; Yu, W.-T.; Xu, J.-H.; Lei, H.; Jiang, M.-H.; Acta Crystallographica Section C 50 (1994) 1519–1522; doi:10.1107/S0108270193014489

data_2010006
_publ_section_title
;
 5,6-Dihydro-5,6-diphenyl-1,3-dithiolo[4,5-<i>b</i>][1,4]dithiine-2-thione
 (DHPT-DTT), C~17~H~12~S~5~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1519
_journal_page_last               1522
_journal_paper_doi               10.1107/S0108270193014489
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C17 H12 S5'
_chemical_formula_sum            'C17 H12 S5'
_chemical_formula_weight         376.58
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                101.74(3)
_cell_angle_beta                 110.75(2)
_cell_angle_gamma                106.96(2)
_cell_formula_units_Z            4
_cell_length_a                   11.704(3)
_cell_length_b                   12.141(4)
_cell_length_c                   14.315(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.0
_cell_volume                     1709.1(12)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6489
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.32
_refine_ls_goodness_of_fit_obs   1.254
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4613
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.396
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [1/\s^2^(F~o~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          4613
_reflns_number_total             6342
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1108.cif
_cod_data_source_block           ab1108a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[1/\s^2^(F~o~)]' 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~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1709.0(10)
_cod_database_code               2010006