<i>N</i>,<i>N</i>'-Bis(2,6-dichlorobenzyl)ethylenediimine
Abbasi, Alireza; Badiei, Alireza; Khaniani, Yeganeh; Golchoubian, Hamid; Eriksson, Lars; Acta Crystallographica Section E 63 (2007) o3773–o3773; doi:10.1107/S1600536807039074

data_2215086
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(2,6-dichlorobenzyl)ethylenediimine
;
_journal_coeditor_code           EZ2093
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3773
_journal_page_last               o3773
_journal_paper_doi               10.1107/S1600536807039074
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H12 Cl4 N2'
_chemical_formula_moiety         'C16 H12 Cl4 N2'
_chemical_formula_sum            'C16 H12 Cl4 N2'
_chemical_formula_weight         374.08
_chemical_name_systematic
;
N,N'-Bis(2,6-dichlorobenzyl)ethylenediimine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.201(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9704(5)
_cell_length_b                   14.3246(13)
_cell_length_c                   14.4926(14)
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      32.2
_cell_measurement_theta_min      4.0
_cell_volume                     824.25(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Oxford Diffraction XcaliburII with SapphireIII CCD'
_diffrn_measurement_method       '\w scans at different \f'
_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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.1352
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5106
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         4.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED and X-SHAPE (Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.1202
_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^)+(0.054P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                621
_reflns_number_total             1585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215086
_cod_database_fobs_code          2215086