(<i>E</i>)-4-Hydroxy-<i>N</i>'-(2-hydroxy-5-iodobenzylidene)benzohydrazide methanol monosolvate
Mahboubi Anarjan, Parisa; Monfared, Hassan Hosseini; Arslan, N. Burcu; Kazak, Canan; Bikas, Rahman; Acta Crystallographica Section E 68 (2012) o2698–; doi:10.1107/S1600536812034848

data_2236660
_publ_section_title
;
 (<i>E</i>)-4-Hydroxy-<i>N</i>'-(2-hydroxy-5-iodobenzylidene)benzohydrazide
 methanol monosolvate
;
_journal_coeditor_code           TK5140
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2698
_journal_paper_doi               10.1107/S1600536812034848
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H11 I N2 O3, C H4 O'
_chemical_formula_moiety         'C14 H11 I N2 O3, C H4 O'
_chemical_formula_sum            'C15 H15 I N2 O4'
_chemical_formula_weight         414.19
_chemical_name_systematic
;
(<i>E</i>)-4-Hydroxy-<i>N</i>'-(2-hydroxy-5-iodobenzylidene)benzohydrazide
methanol monosolvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 102.886(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1077(7)
_cell_length_b                   12.5703(11)
_cell_length_c                   13.1586(17)
_cell_measurement_reflns_used    1140
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2788
_cell_measurement_theta_min      3.2940
_cell_volume                     1629.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0454
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova (Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3370
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         3484
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.563
_refine_ls_abs_structure_details 'Flack (1983), 419 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2094
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                1981
_reflns_number_total             2094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5140.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C  c'
_cod_database_code               2236660
_cod_database_fobs_code          2236660