Crystal structure of 1,2-bis((benzylsulfanyl){2-[1-(2-hydroxyphenyl)ethylidene]hydrazin-1-ylidene}methyl)disulfane
Islam, M. A. A. A. A.; Sheikh, M. C.; Islam, M. H.; Miyatake, R.; Zangrando, E.; Acta Crystallographica Section E 72 (2016) 337–339; doi:10.1107/S2056989016002371

data_2241554
_publ_section_title
;
 Crystal structure of
 1,2-bis((benzylsulfanyl){2-[1-(2-hydroxyphenyl)ethylidene]hydrazin-1-ylidene}methyl)disulfane
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              337
_journal_page_last               339
_journal_paper_doi               10.1107/S2056989016002371
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C32 H30 N4 O2 S4'
_chemical_formula_moiety         'C32 H30 N4 O2 S4'
_chemical_formula_sum            'C32 H30 N4 O2 S4'
_chemical_formula_weight         630.85
_chemical_name_common
1,2-Bis((benzylsulfanyl){2-[1-(2-hydroxyphenyl)ethylidene]hydrazin-1-ylidene}methyl)disulfane
_chemical_name_systematic
2-[1-(2-{(Benzylsulfanyl)[((benzylsulfanyl){2-[1-(2-hydroxyphenyl)ethylidene]hydrazin-1-ylidene}methyl)disulfanyl]methylidene}hydrazin-1-ylidene)ethyl]phenol
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.9922(8)
_cell_angle_beta                 71.9673(7)
_cell_angle_gamma                65.5889(7)
_cell_formula_units_Z            2
_cell_length_a                   10.5556(3)
_cell_length_b                   11.0236(3)
_cell_length_c                   15.5261(5)
_cell_measurement_reflns_used    14309
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.00
_cell_volume                     1550.67(8)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15605
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             660.00
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.2991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                6443
_reflns_number_total             7075
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5440sup1.cif
_cod_data_source_block           I
_cod_database_code               2241554
_cod_database_fobs_code          2241554