(<i>E</i>)-2,4-Dihydroxy-<i>N</i>'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)benzohydrazide dihydrate
Han, You-Yue; Li, Yong-Hong; Zhao, Qiu-Rong; Acta Crystallographica Section E 66 (2010) o1085–o1086; doi:10.1107/S1600536810013000

data_2225991
_publ_section_title
;
 (<i>E</i>)-2,4-Dihydroxy-<i>N</i>'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)benzohydrazide
 dihydrate
;
_journal_coeditor_code           SU2173
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1085
_journal_page_last               o1086
_journal_paper_doi               10.1107/S1600536810013000
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H13 N3 O7 , 2H2 O'
_chemical_formula_moiety         'C15 H13 N3 O7 , 2H2 O'
_chemical_formula_sum            'C15 H17 N3 O9'
_chemical_formula_weight         383.32
_chemical_name_systematic
;
(<i>E</i>)-2,4-Dihydroxy-<i>N</i>'-(2-hydroxy-3-methoxy-5-
nitrobenzylidene)benzohydrazide dihydrate
;
_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           SHELXL97
_cell_angle_alpha                95.43(2)
_cell_angle_beta                 96.21(2)
_cell_angle_gamma                102.01(2)
_cell_formula_units_Z            2
_cell_length_a                   7.976(2)
_cell_length_b                   9.325(2)
_cell_length_c                   11.547(3)
_cell_measurement_reflns_used    1898
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.6
_cell_volume                     829.0(4)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11747
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0611P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                1790
_reflns_number_total             4268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2173.cif
_cod_data_source_block           I
_cod_database_code               2225991
_cod_database_fobs_code          2225991