Crystal structure of (<i>E</i>)-4-hydroxy-<i>N</i>'-(3-hydroxybenzylidene)benzohydrazide monohydrate
Harrison, William T. A.; Low, John Nicolson; Wardell, James L.; Acta Crystallographica Section E 70 (2014) o891–o892; doi:10.1107/S1600536814011908

data_2239835
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-4-hydroxy-<i>N</i>'-(3-hydroxybenzylidene)benzohydrazide
 monohydrate
;
_journal_coeditor_code           SU0006
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o891
_journal_page_last               o892
_journal_paper_doi               10.1107/S1600536814011908
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H12 N2 O3, H2 O'
_chemical_formula_moiety         'C14 H12 N2 O3, H2 O'
_chemical_formula_sum            'C14 H14 N2 O4'
_chemical_formula_weight         274.27
_chemical_name_systematic
;
(<i>E</i>)-4-Hydroxy-<i>N</i>'-(3-hydroxybenzylidene)benzohydrazide
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.847(7)
_cell_angle_beta                 102.433(7)
_cell_angle_gamma                110.191(8)
_cell_formula_units_Z            2
_cell_length_a                   7.1826(5)
_cell_length_b                   9.2043(6)
_cell_length_c                   10.7568(7)
_cell_measurement_reflns_used    6867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     647.37(9)
_computing_cell_refinement       'CrystalClear (Rigaku, 2010)'
_computing_data_collection       'CrystalClear (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear (Rigaku, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       \w
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8728
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0374P)^2^+0.1440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                2038
_reflns_number_total             2962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su0006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        647.37(7)
_cod_database_code               2239835
_cod_database_fobs_code          2239835