Bis[2-(benzylideneamino)phenyl] disulfide
Wang, Yong; Shi, Shanshan; Han, Yanhua; Wei, Guo-Dong; Acta Crystallographica Section E 67 (2011) o3364–; doi:10.1107/S1600536811048239

data_2232631
_publ_section_title
;
 Bis[2-(benzylideneamino)phenyl] disulfide
;
_journal_coeditor_code           CV5194
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3364
_journal_paper_doi               10.1107/S1600536811048239
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H20 N2 S2'
_chemical_formula_moiety         'C26 H20 N2 S2'
_chemical_formula_sum            'C26 H20 N2 S2'
_chemical_formula_weight         424.56
_chemical_name_systematic
;
Bis[2-(benzylideneamino)phenyl] disulfide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2421(11)
_cell_length_b                   19.672(2)
_cell_length_c                   11.4739(13)
_cell_measurement_reflns_used    2078
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.140
_cell_measurement_theta_min      2.684
_cell_volume                     2293.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-etector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1251
_diffrn_reflns_av_sigmaI/netI    0.1302
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11618
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.9013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+0.9182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                1764
_reflns_number_total             4043
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5194.cif
_cod_data_source_block           I
_cod_original_cell_volume        2293.5(4)
_cod_original_sg_symbol_H-M      'P 21/n  '
_cod_database_code               2232631
_cod_database_fobs_code          2232631