(<i>E</i>)-2-[(2,4-Dichlorophenyl)iminomethyl]benzene-1,4-diol monohydrate
Şahin, Zarife Sibel; Gūmūş, Sūmeyye; Macit, Mustafa; Işık, Şamil; Acta Crystallographica Section E 65 (2009) o3022–; doi:10.1107/S1600536809045103

data_2224114
_publ_section_title
;
 (<i>E</i>)-2-[(2,4-Dichlorophenyl)iminomethyl]benzene-1,4-diol
 monohydrate
;
_journal_coeditor_code           BH2254
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3022
_journal_paper_doi               10.1107/S1600536809045103
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H9 Cl2 N O2, H2 O'
_chemical_formula_moiety         'C13 H9 Cl2 N O2, H2 O'
_chemical_formula_sum            'C13 H11 Cl2 N O3'
_chemical_formula_weight         300.13
_chemical_melting_point          432
_chemical_name_systematic
;
(<i>E</i>)-2-[(2,4-Dichlorophenyl)iminomethyl]benzene-1,4-diol 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.923(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6899(2)
_cell_length_b                   17.4289(6)
_cell_length_c                   16.1645(7)
_cell_measurement_reflns_used    12355
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.26
_cell_volume                     1314.23(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11982
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.8009
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.563
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                1879
_reflns_number_total             2585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2254.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224114
_cod_database_fobs_code          2224114