Crystal structure of 2,2'-bis(salicylideneamino)diphenyl sulfide, C26H20N2O2S
Sheng-Rong Guo; Yan-Qin Yuan; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 269–; doi:

data_8102297
_publ_contact_author
;     
      Sheng-Rong Guo
      College of Chemistry and Life Science
      Lishui University
      Lishui 323000
      P. R. China
;
_publ_section_title
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 Crystal structure of 2,2'-bis(salicylideneamino)diphenyl sulfide,
 C26H20N2O2S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              269
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C26 H20 N2 O2 S'
_chemical_formula_sum            'C26 H20 N2 O2 S'
_chemical_formula_weight         424.50
_chemical_name_systematic
; 
2, 2`-Bis(salicylideneamino)diphenyl sulfide
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2174(6)
_cell_length_b                   11.2174(6)
_cell_length_c                   33.612(3)
_cell_measurement_reflns_used    2289
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.42
_cell_volume                     4229.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            11065
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.390
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.1060
_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^)+(0.0413P)^2^+11.5773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                1805
_reflns_number_total             1868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2284.cff
_cod_data_source_block           globa1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4229.3(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               8102297
_publ_section_source
;of material 
2, 2`-Bis(salicylideneamino)diphenyl sulfide
was prepared according to the 
following method: 
In a 25mL beaker were placed 5 mmol of  
2,2`-diamino diphenyl sulfide, 5 mmol of 
salicylaldehyde and 10mL dry ethanol, the mixture 
reflux 2 hours, then the mixture is
stirred and cooled to room temperature, 
and the precipitate is filtered with suction,
washed with dry ethanol and air dried the production. 
Single crystal suitable for X-ray data collection were obtained 
on slowly evaporation at room temperature for one week from an 
ethyl acetate/toluene(1/4) solution . buff single
crystals of (I) were formed.
Spectroscopic analysis of(I) : IR (KBr, \n cm^-1^): 
3308, 2398,1720, 1580, 1456, 817,780;
 ^1^H NMR (CDCl~3~, \d, p.p.m.,300MHz): 
12.85 (s, 2H), 8.52 (s, 2H), 
6.97-7.36 (m, 16H).
;