2,2'-[(Disulfanediyl)bis{5-[(1<i>E</i>)-(2-hydroxybenzylidene)amino]-1,3-thiazole-4,2-diyl}]diphenol: synthesis, crystal structure and calculation of molecular hyperpolarizability
Zarei, Seyed Amir; Piltan, Mohammad; Mashhun, Asmar; Rudbari, Hadi Amiri; Bruno, Giuseppe; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617008257

data_2020791
_publ_section_title
;
 2,2'-[(Disulfanediyl)bis{5-[(1<i>E</i>)-(2-hydroxybenzylidene)amino]-1,3-thiazole-4,2-diyl}]diphenol:
 synthesis, crystal structure and calculation of molecular
 hyperpolarizability
;
_journal_coeditor_code           UK3134
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617008257
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C32 H22 N4 O4 S4'
_chemical_formula_moiety         'C32 H22 N4 O4 S4'
_chemical_formula_sum            'C32 H22 N4 O4 S4'
_chemical_formula_weight         654.77
_chemical_name_common
2,2'-(Disulfanediylbis{5-[(1<i>E</i>)-(2-hydroxybenzylidene)amino]-1,3-thiazole-4,2-diyl})diphenol
_chemical_name_systematic
2-[5-[(<i>E</i>)-(2-Hydroxybenzylidene)amino]-4-(2-{5-[(<i>E</i>)-(2-hydroxybenzylidene)amino]-2-(2-hydroxyphenyl)-1,3-thiazol-4-yl}disulfanyl)-1,3-thiazol-2-yl]phenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.933(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1813(7)
_cell_length_b                   7.2661(4)
_cell_length_c                   15.6283(8)
_cell_measurement_reflns_used    7100
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.6
_cell_volume                     1485.88(14)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
XPW (Siemens, 1996)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46264
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.626
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       irregular
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.3626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                2127
_reflns_number_total             2918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3134sup1.cif
_cod_data_source_block           I
_cod_database_code               2020791
_cod_database_fobs_code          2020791
_shelx_hkl_checksum              91610
_shelx_res_checksum              89393