4,6-Dichloro-2-((<i>E</i>)-{4-[(<i>E</i>)-3,5-dichloro-2-hydroxybenzylideneamino]butylimino}methyl)phenol
Kargar, Hadi; Kia, Reza; Adabi Ardakani, Amir; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 68 (2012) o2244–o2245; doi:10.1107/S1600536812028693

data_2235638
_publ_section_title
;
 4,6-Dichloro-2-((<i>E</i>)-{4-[(<i>E</i>)-3,5-dichloro-2-hydroxybenzylideneamino]butylimino}methyl)phenol
;
_journal_coeditor_code           SU2460
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2244
_journal_page_last               o2245
_journal_paper_doi               10.1107/S1600536812028693
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H16 Cl4 N2 O2'
_chemical_formula_moiety         'C18 H16 Cl4 N2 O2'
_chemical_formula_sum            'C18 H16 Cl4 N2 O2'
_chemical_formula_weight         434.13
_chemical_name_systematic
4,6-Dichloro-2-((<i>E</i>)-{4-[(<i>E</i>)-3,5-dichloro-2-hydroxybenzylideneamino]butylimino}methyl)phenol
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.871(3)
_cell_length_b                   12.505(3)
_cell_length_c                   9.4133(18)
_cell_measurement_reflns_used    851
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.78
_cell_volume                     1868.2(7)
_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) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART 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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8772
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0259P)^2^+0.8960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1264
_reflns_number_total             2057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2460.cif
_cod_data_source_block           I
_cod_original_cell_volume        1868.3(6)
_cod_database_code               2235638
_cod_database_fobs_code          2235638