A 1:1 molecular complex of bis(4-aminophenyl) disulfide and 4-aminothiophenol
Vangala, Venu R.; Desiraju, Gautam R.; Jetti, Ram K. R.; Bläser, Dieter; Boese, Roland; Acta Crystallographica Section C 58 (2002) o635–o636; doi:10.1107/S0108270102012994

data_2012972
_publ_section_title
;
 A 1:1 molecular complex of bis(4-aminophenyl) disulfide and
 4-aminothiophenol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o635
_journal_page_last               o636
_journal_paper_doi               10.1107/S0108270102012994
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C12 H12 N2 S2 , C6 H7 N1 S1'
_chemical_formula_moiety         'C12 H12 N2 S2 , C6 H7 N1 S1'
_chemical_formula_sum            'C18 H19 N3 S3'
_chemical_formula_weight         373.54
_chemical_melting_point          200
_chemical_name_common
;
1:1 complex of bis(4-aminophenyl)disulfide and 4-aminothiophenol
;
_chemical_name_systematic
;
Bis(4-aminophenyl)disulfide-4-aminothiophenol (1/1)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.814(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.210(3)
_cell_length_b                   6.0099(11)
_cell_length_c                   19.683(4)
_cell_measurement_reflns_used    5202
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.70
_cell_volume                     1786.5(6)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method
;
 Hemi sphere data collection
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8776
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.80
_diffrn_standards_interval_count
;
area detector data, no standard reflections used
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 (SADABS; Blessing, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.070P)^2^+0.063P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                3497
_reflns_number_total             4410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1383.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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_cell_volume        1786.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012972
_cod_database_fobs_code          2012972