2-[(2-Aminophenylimino)(phenyl)methyl]-4,6-dichlorophenol
Wei-Hua Li; Fa-Qian Liu; Xiao-Dong Zhao; Jun-Ying Deng; Bao-Rong Hou; Acta Crystallographica Section E 63 (2007) o3944–o3944; doi:10.1107/S160053680704233X

data_2215527
_publ_section_title
;
 2-[(2-Aminophenylimino)(phenyl)methyl]-4,6-dichlorophenol
;
_journal_coeditor_code           HG2286
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3944
_journal_page_last               o3944
_journal_paper_doi               10.1107/S160053680704233X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H14 Cl2 N2 O'
_chemical_formula_moiety         'C19 H14 Cl2 N2 O'
_chemical_formula_sum            'C19 H14 Cl2 N2 O'
_chemical_formula_weight         357.22
_chemical_name_systematic
;
2-[(2-Aminophenylimino)(phenyl)methyl]-4,6-dichlorophenol
;
_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           SHELXL97
_cell_angle_alpha                66.61(3)
_cell_angle_beta                 72.87(3)
_cell_angle_gamma                72.38(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9833(18)
_cell_length_b                   9.4191(19)
_cell_length_c                   11.361(2)
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.53
_cell_volume                     824.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 1.904
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \w'
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3854
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.99
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.9011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0797P)^2^+0.556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                2801
_reflns_number_total             3625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2286.cif
_cod_data_source_block           I
_cod_database_code               2215527
_cod_database_fobs_code          2215527