4-Hydroxy-3,5-dimethoxybenzaldehyde 3,4,5-trimethoxybenzoylhydrazone monohydrate
Yi-Feng Sun; Xian-Zhong Sun; Ji-Kun Li; Yi-Ping Cui; Acta Crystallographica Section E 63 (2007) o2180–o2181; doi:10.1107/S1600536807015929

data_2213313
_publ_section_title
;
 4-Hydroxy-3,5-dimethoxybenzaldehyde 3,4,5-trimethoxybenzoylhydrazone
 monohydrate
;
_journal_coeditor_code           FL2117
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2180
_journal_page_last               o2181
_journal_paper_doi               10.1107/S1600536807015929
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H22 N2 O7, H2 O'
_chemical_formula_moiety         'C19 H22 N2 O7, H2 O'
_chemical_formula_sum            'C19 H24 N2 O8'
_chemical_formula_weight         408.40
_chemical_name_systematic
;
4-Hydroxy-3,5-dimethoxybenzaldehyde 3,4,5-trimethoxybenzoylhydrazone
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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.598(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1299(4)
_cell_length_b                   13.8108(6)
_cell_length_c                   14.8758(6)
_cell_measurement_reflns_used    2058
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.58
_cell_measurement_theta_min      2.59
_cell_volume                     1960.59(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26378
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.221
_refine_ls_extinction_coef       0.0054(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0624P)^2^+0.2386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                2463
_reflns_number_total             4755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2117.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213313
_cod_database_fobs_code          2213313