<i>N</i>,<i>N</i>'-Bis(4-chlorobenzylidene)-2,2'-diaminodiphenyl disulfide
İde, S.; Öztaş, G.; Ancin, N.; Tüzün, M.; Acta Crystallographica Section C 53 (1997) 376–378; doi:10.1107/S0108270196013832

data_2005961
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(4-chlorobenzylidene)-2,2'-diaminodiphenyl
 disulfide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              376
_journal_page_last               378
_journal_paper_doi               10.1107/S0108270196013832
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C26 H18 Cl2 N2 S2'
_chemical_formula_moiety         'C26 H18 Cl2 N2 S2'
_chemical_formula_sum            'C26 H18 Cl2 N2 S2'
_chemical_formula_weight         493.48
_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           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 93.410(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.7998(12)
_cell_length_b                   10.1564(11)
_cell_length_c                   19.5352(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      18.01
_cell_measurement_theta_min      10.31
_cell_volume                     2337.0(4)
_computing_cell_refinement
'CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'SIR (Burla et al., 1989) in MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4755
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        5.17
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   'empirical via \y scan (MolEN; Fair, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.805
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.71
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2418
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Weighting scheme: see below'
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2418
_reflns_number_total             4477
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1401.cif
_cod_data_source_block           ss
_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        2337(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005961