2-[(1<i>E</i>)-[(<i>Z</i>)-2-({[(1<i>Z</i>)-[(<i>E</i>)-2-[(2-Hydroxyphenyl)methylidene]hydrazin-1-ylidene]({[(4-methylphenyl)methyl]sulfanyl})methyl]disulfanyl}({[(4-methylphenyl)methyl]sulfanyl})methylidene)hydrazin-1-ylidene]methyl]phenol: crystal structure, Hirshfeld surface analysis and computational study
Paulus, Georgiana; Kwong, Huey Chong; Crouse, Karen A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 76 (2020) 1245–1250; doi:10.1107/S2056989020008762

data_2243482
_publ_section_title
;
 2-[(1<i>E</i>)-[(<i>Z</i>)-2-({[(1<i>Z</i>)-[(<i>E</i>)-2-[(2-Hydroxyphenyl)methylidene]hydrazin-1-ylidene]({[(4-methylphenyl)methyl]sulfanyl})methyl]disulfanyl}({[(4-methylphenyl)methyl]sulfanyl})methylidene)hydrazin-1-ylidene]methyl]phenol:
 crystal structure, Hirshfeld surface analysis and computational study
;
_journal_coeditor_code           HB7929
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1245
_journal_page_last               1250
_journal_paper_doi               10.1107/S2056989020008762
_journal_volume                  76
_journal_year                    2020
_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         630.84
_chemical_name_systematic
2-[(1<i>E</i>)-[(<i>Z</i>)-2-({[(1<i>Z</i>)-[(<i>E</i>)-2-[(2-Hydroxyphenyl)methylidene]hydrazin-1-ylidene]({[(4-methylphenyl)methyl]sulfanyl})methyl]disulfanyl}({[(4-methylphenyl)methyl]sulfanyl})methylidene)hydrazin-1-ylidene]methyl]phenol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4653(4)
_cell_length_b                   7.9639(2)
_cell_length_c                   24.8116(7)
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1296
_cell_measurement_theta_min      3.3646
_cell_volume                     3055.90(14)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1952
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10206
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.261
_diffrn_reflns_theta_min         3.563
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+1.2702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2637
_reflns_number_total             2933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7929sup1.cif
_cod_data_source_block           I
_cod_database_code               2243482
_cod_database_fobs_code          2243482
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.810
_shelx_hkl_checksum              89824
_shelx_res_checksum              42350