2,6-Dichloroaniline–4-(2,6-dichloroanilino)pent-3-en-2-one (1/2)
Venter, Gertruida J. S.; Steyl, Gideon; Roodt, Andreas; Acta Crystallographica Section E 69 (2013) o34–o35; doi:10.1107/S1600536812049227

data_2237133
_publ_section_title
;
 2,6-Dichloroaniline--4-(2,6-dichloroanilino)pent-3-en-2-one (1/2)
;
_journal_coeditor_code           FB2272
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o34
_journal_page_last               o35
_journal_paper_doi               10.1107/S1600536812049227
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H5 Cl2 N, 2C11 H11 Cl2 N O'
_chemical_formula_moiety         'C6 H5 Cl2 N, 2(C11 H11 Cl2 N O)'
_chemical_formula_sum            'C28 H27 Cl6 N3 O2'
_chemical_formula_weight         650.23
_chemical_name_systematic
;
2,6-Dichloroaniline--4-(2,6-dichloroanilino)pent-3-en-2-one (1/2)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.7940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.71400(10)
_cell_length_b                   8.7210(2)
_cell_length_c                   22.9950(4)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.84
_cell_volume                     3046.81(9)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2004)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2005)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K KappaCCD
;
_diffrn_measurement_method       '\w and \f 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  0.0343
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34421
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.8954
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+2.1199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                3305
_reflns_number_total             3785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2272.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237133
_cod_database_fobs_code          2237133