<i>N</i>'-[(<i>E</i>)-1-(3,5-Dichloro-2-hydroxyphenyl)ethylidene]-4-methoxybenzohydrazide monohydrate
He, Chun-Hong; Zhang, Jian-Ping; Chang, Jian-Guo; Acta Crystallographica Section E 66 (2010) o2667–; doi:10.1107/S1600536810038328

data_2227895
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-1-(3,5-Dichloro-2-hydroxyphenyl)ethylidene]-4-methoxybenzohydrazide
 monohydrate
;
_journal_coeditor_code           PK2270
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2667
_journal_paper_doi               10.1107/S1600536810038328
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H14 Cl2 N2 O3, H2 O'
_chemical_formula_moiety         'C16 H14 Cl2 N2 O3, H2 O'
_chemical_formula_sum            'C16 H16 Cl2 N2 O4'
_chemical_formula_weight         371.21
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-1-(3,5-Dichloro-2-hydroxyphenyl)ethylidene]-4-
methoxybenzohydrazide 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
_cell_angle_alpha                85.105(10)
_cell_angle_beta                 81.386(12)
_cell_angle_gamma                79.414(10)
_cell_formula_units_Z            2
_cell_length_a                   7.033(5)
_cell_length_b                   7.516(7)
_cell_length_c                   16.647(10)
_cell_measurement_reflns_used    1429
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.97
_cell_volume                     853.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4423
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0727P)^2^+0.8688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                1997
_reflns_number_total             2936
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2270.cif
_cod_data_source_block           I
_cod_database_code               2227895
_cod_database_fobs_code          2227895