1,8-Bis(3-chloroanilino)-<i>N</i>,<i>N</i>'-bis(3-chlorophenyl)octane-1,8-diimine
Gowda, B. Thimme; Foro, Sabine; Rodrigues, Vinola Z.; Spandana, H. S.; Fuess, Hartmut; Acta Crystallographica Section E 67 (2011) o609–; doi:10.1107/S1600536811004612

data_2229323
_publ_section_title
;
 1,8-Bis(3-chloroanilino)-<i>N</i>,<i>N</i>'-bis(3-chlorophenyl)octane-1,8-diimine
;
_journal_coeditor_code           BQ2276
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o609
_journal_paper_doi               10.1107/S1600536811004612
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C32 H30 Cl4 N4'
_chemical_formula_moiety         'C32 H30 Cl4 N4'
_chemical_formula_sum            'C32 H30 Cl4 N4'
_chemical_formula_weight         612.40
_chemical_name_systematic
;
1,8-Bis(3-chloroanilino)-<i>N</i>,<i>N</i>'-bis(3-chlorophenyl)octane-
1,8-diimine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(3)
_cell_angle_beta                 108.790(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   22.349(3)
_cell_length_b                   13.223(2)
_cell_length_c                   22.644(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      18.28
_cell_measurement_theta_min      4.13
_cell_volume                     6335.1(16)
_computing_cell_refinement       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1996)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11300
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.94
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_T_max  0.4660
_exptl_absorpt_correction_T_min  0.3651
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1192P)^2^+8.1108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                3976
_reflns_number_total             5657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2276.cif
_cod_data_source_block           I
_cod_original_cell_volume        6335.1(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229323
_cod_database_fobs_code          2229323