4,4'-Bis[2-(benzylsulfanyl)phenylhydrazono]-2,2'-binaphthalene-1,1'(4<i>H</i>,4'<i>H</i>)-dione
Biswas, Achintesh Narayan; Das, Purak; Neogi, Debatra Narayan; Bhawmick, Rupa; Bandyopadhyay, Pinaki; Acta Crystallographica Section E 63 (2007) o4554–o4554; doi:10.1107/S1600536807054499

data_2216196
_publ_section_title
4,4'-Bis[2-(benzylsulfanyl)phenylhydrazono]-2,2'-binaphthalene-1,1'(4<i>H</i>,4'<i>H</i>)-dione
_journal_coeditor_code           AT2453
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4554
_journal_page_last               o4554
_journal_paper_doi               10.1107/S1600536807054499
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C46 H34 N4 O2 S2'
_chemical_formula_moiety         'C46 H34 N4 O2 S2'
_chemical_formula_sum            'C46 H34 N4 O2 S2'
_chemical_formula_weight         738.89
_chemical_name_systematic
;
4,4'-Bis[2-(benzylsulfanyl)phenylhydrazono]-2,2'-binaphthalene-
1,1'(4H,4'H)-dione
;
_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_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                 114.838(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.184(4)
_cell_length_b                   4.6066(10)
_cell_length_c                   21.734(5)
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.07
_cell_volume                     1743.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                1893
_reflns_number_total             3027
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            at2453.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216196
_cod_database_fobs_code          2216196