2,4-Dichloro-6-({2-[(3,5-dichloro-2-hydroxybenzylidene)amino]ethyl}iminomethyl)phenol
Ourari, Ali; Baameur, Lotfi; Bouacida, Sofiane; Gilles, Bouet; Magali, Allain; Acta Crystallographica Section E 68 (2012) o1700–; doi:10.1107/S1600536812020235

data_2235141
_publ_section_title
;
 2,4-Dichloro-6-({2-[(3,5-dichloro-2-hydroxybenzylidene)amino]ethyl}iminomethyl)phenol
;
_journal_coeditor_code           LH5465
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1700
_journal_paper_doi               10.1107/S1600536812020235
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H12 Cl4 N2 O2'
_chemical_formula_moiety         'C16 H12 Cl4 N2 O2'
_chemical_formula_sum            'C16 H12 Cl4 N2 O2'
_chemical_formula_weight         406.08
_chemical_name_systematic
;
2,4-Dichloro-6-({2-[(3,5-dichloro-2-
hydroxybenzylidene)amino]ethyl}iminomethyl)phenol
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 101.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5290(10)
_cell_length_b                   10.718(2)
_cell_length_c                   10.759(2)
_cell_measurement_reflns_used    4871
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.65
_cell_volume                     851.1(3)
_computing_cell_refinement       'SELECT and CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1999)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 2.1 deg'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8137
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.7935
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(ABSGAUSS in PLATON; Spek, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
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_refine_diff_density_min         -0.148
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0486P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0806
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_reflns_number_total             1671
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235141
_cod_database_fobs_code          2235141