<i>N</i>^2^,<i>N</i>^2'^-Bis(2-hydroxy-3-methoxybenzylidene)terephthalohydrazide dihydrate
Yanling Qiao; Handong Yin; Jichun Cui; Acta Crystallographica Section E 63 (2007) o4819–o4819; doi:10.1107/S1600536807059375

data_2216227
_publ_section_title
;<i>N</i>^2^,<i>N</i>^2'^-Bis(2-hydroxy-3-methoxybenzylidene)terephthalohydrazide
 dihydrate
;
_journal_coeditor_code           AT2490
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4819
_journal_page_last               o4819
_journal_paper_doi               10.1107/S1600536807059375
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H22 N4 O6, 2H2 O'
_chemical_formula_moiety         'C24 H22 N4 O6, 2H2 O'
_chemical_formula_sum            'C24 H26 N4 O8'
_chemical_formula_weight         498.49
_chemical_name_systematic
;
<i>N</i>^2^,<i>N</i>^2'^-Bis(2-hydroxy-3-
methoxybenzylidene)terephthalohydrazide dihydrate
;
_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                 102.613(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2854(12)
_cell_length_b                   25.711(2)
_cell_length_c                   6.4780(11)
_cell_measurement_reflns_used    1112
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.601
_cell_measurement_theta_min      2.864
_cell_volume                     1184.1(3)
_computing_cell_refinement       'SMART or SAINT? (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SMART or SAINT? (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5724
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                1003
_reflns_number_total             2052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2490.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216227
_cod_database_fobs_code          2216227