(<i>E</i>)-<i>N</i>'-(3,5-Dibromo-2-hydroxybenzylidene)-4-hydroxybenzohydrazide monohydrate
Wang, Xiao-Ya; Cao, Guo-Biao; Yang, Tao; Acta Crystallographica Section E 64 (2008) o2022–; doi:10.1107/S1600536808030304

data_2219493
_publ_section_title
;(<i>E</i>)-<i>N</i>'-(3,5-Dibromo-2-hydroxybenzylidene)-4-hydroxybenzohydrazide
 monohydrate
;
_journal_coeditor_code           BH2193
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2022
_journal_paper_doi               10.1107/S1600536808030304
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H10 Br2 N2 O3, H2 O'
_chemical_formula_moiety         'C14 H10 Br2 N2 O3, H2 O'
_chemical_formula_sum            'C14 H12 Br2 N2 O4'
_chemical_formula_weight         432.08
_chemical_name_systematic
;(<i>E</i>)-<i>N</i>'-(3,5-Dibromo-2-hydroxybenzylidene)-4-hydroxybenzohydrazide
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.999(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9840(16)
_cell_length_b                   12.678(3)
_cell_length_c                   17.722(4)
_cell_measurement_reflns_used    1545
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.3
_cell_volume                     1557.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12695
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_T_max  0.31817
_exptl_absorpt_correction_T_min  0.30748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                2045
_reflns_number_total             3366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2193.cif
_cod_data_source_block           I
_cod_original_cell_volume        1557.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219493
_cod_database_fobs_code          2219493