<i>N</i>'-[(<i>E</i>)-2-Hydroxy-5-iodobenzylidene]-4-methylbenzenesulfonohydrazide
Ghorbanloo, Massomeh; Notash, Behrouz; Acta Crystallographica Section E 68 (2012) o2760–; doi:10.1107/S1600536812035738

data_2236105
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-2-Hydroxy-5-iodobenzylidene]-4-methylbenzenesulfonohydrazide
;
_journal_coeditor_code           BT5993
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2760
_journal_paper_doi               10.1107/S1600536812035738
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H13 I N2 O3 S'
_chemical_formula_moiety         'C14 H13 I N2 O3 S'
_chemical_formula_sum            'C14 H13 I N2 O3 S'
_chemical_formula_weight         416.23
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-2-Hydroxy-5-iodobenzylidene]-4-
methylbenzenesulfonohydrazide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2467(12)
_cell_length_b                   10.394(2)
_cell_length_c                   11.971(2)
_cell_measurement_reflns_used    3841
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      1.70
_cell_volume                     776.6(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6035
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.6666
_exptl_absorpt_correction_T_min  0.4050
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.986
_refine_ls_abs_structure_details 'Flack (1983), 1641 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3841
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0710P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2791
_reflns_number_total             3841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5993.cif
_cod_data_source_block           I
_cod_original_cell_volume        776.6(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236105
_cod_database_fobs_code          2236105