(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-2-hydroxybenzohydrazide monohydrate
Zhao, Shunsheng; Li, Lanlan; Liu, Xiangrong; Feng, Weixu; Lü, Xingqiang; Acta Crystallographica Section E 68 (2012) o2040–; doi:10.1107/S1600536812024816

data_2235418
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-2-hydroxybenzohydrazide
 monohydrate
;
_journal_coeditor_code           FK2062
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2040
_journal_paper_doi               10.1107/S1600536812024816
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H13 Br N2 O4, H2 O'
_chemical_formula_moiety         'C15 H13 Br N2 O4, H2 O'
_chemical_formula_sum            'C15 H15 Br N2 O5'
_chemical_formula_weight         383.20
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-2-
hydroxybenzohydrazide monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3822(13)
_cell_length_b                   14.142(3)
_cell_length_c                   17.470(4)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      1.91
_cell_volume                     1576.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.475
_refine_ls_abs_structure_details 'Flack (1983), 1411 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(15)
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          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^)+(0.0557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                2060
_reflns_number_total             3658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2062.cif
_cod_data_source_block           I
_cod_database_code               2235418
_cod_database_fobs_code          2235418