(<i>E</i>)-<i>N</i>'-[3-(4-Chlorobenzoyloxy)benzylidene]pyridine-4-carbohydrazide acetic acid monosolvate monohydrate
Diao, Chun-Hua; Fan, Zhi; Acta Crystallographica Section E 68 (2012) o1517–; doi:10.1107/S1600536812017369

data_2234699
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-[3-(4-Chlorobenzoyloxy)benzylidene]pyridine-4-carbohydrazide
 acetic acid monosolvate monohydrate
;
_journal_coeditor_code           IS5118
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1517
_journal_paper_doi               10.1107/S1600536812017369
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H14 Cl N3 O3, C2 H4 O2, H2 O'
_chemical_formula_moiety         'C20 H14 Cl N3 O3, C2 H4 O2, H2 O'
_chemical_formula_sum            'C22 H20 Cl N3 O6'
_chemical_formula_weight         457.86
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-[3-(4-Chlorobenzoyloxy)benzylidene]pyridine-4-
carbohydrazide acetic acid monosolvate monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                81.526(4)
_cell_angle_beta                 82.969(4)
_cell_angle_gamma                66.632(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6666(15)
_cell_length_b                   7.5437(17)
_cell_length_c                   24.781(6)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.50
_cell_volume                     1128.7(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5755
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.0070(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0473P)^2^+0.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2501
_reflns_number_total             3936
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5118.cif
_cod_data_source_block           global
_cod_database_code               2234699