(<i>E</i>)-<i>N</i>'-(2-Chlorobenzylidene)-3,5-dihydroxybenzohydrazide dihydrate
Yuan, Ling; Nan, Yi; Li, Jing-Yuan; Huang, Xiu-Lan; Acta Crystallographica Section E 67 (2011) o3017–; doi:10.1107/S1600536811042681

data_2232207
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(2-Chlorobenzylidene)-3,5-dihydroxybenzohydrazide
 dihydrate
;
_journal_coeditor_code           CV5172
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3017
_journal_paper_doi               10.1107/S1600536811042681
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H11 Cl N2 O3, 2H2 O'
_chemical_formula_moiety         'C14 H11 Cl N2 O3, 2(H2 O)'
_chemical_formula_sum            'C14 H15 Cl N2 O5'
_chemical_formula_weight         326.73
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(2-Chlorobenzylidene)-3,5-dihydroxybenzohydrazide
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                 100.387(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.023(2)
_cell_length_b                   11.852(4)
_cell_length_c                   16.318(5)
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.53
_cell_volume                     1526.2(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART [or APEX2?] (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12729
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0510
_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^)+(0.044P)^2^+1.2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                2286
_reflns_number_total             3522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5172.cif
_cod_data_source_block           I
_cod_original_cell_volume        1526.1(8)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2232207
_cod_database_fobs_code          2232207