<i>N</i>,<i>N</i>'-Bis[2-chloro-5-(trifluoromethyl)benzylidene]ethane-1,2-diamine
Fun, Hoong-Kun; Kia, Reza; Acta Crystallographica Section E 64 (2008) o1722–o1723; doi:10.1107/S1600536808024926

data_2219218
_publ_section_title
<i>N</i>,<i>N</i>'-Bis[2-chloro-5-(trifluoromethyl)benzylidene]ethane-1,2-diamine
_journal_coeditor_code           AT2608
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1722
_journal_page_last               o1723
_journal_paper_doi               10.1107/S1600536808024926
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H12 Cl2 F6 N2'
_chemical_formula_moiety         'C18 H12 Cl2 F6 N2'
_chemical_formula_sum            'C18 H12 Cl2 F6 N2'
_chemical_formula_weight         441.20
_chemical_name_systematic
<i>N</i>,<i>N'</i>-Bis[2-chloro-5-(trifluoromethyl)benzylidene]ethane-1,2-diamine
_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                90.00
_cell_angle_beta                 127.851(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.7299(8)
_cell_length_b                   4.66630(10)
_cell_length_c                   27.1134(6)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.64
_cell_measurement_theta_min      3.01
_cell_volume                     3569.44(17)
_computing_cell_refinement       'APEX2 (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, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            61787
_diffrn_reflns_theta_full        35.29
_diffrn_reflns_theta_max         35.29
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.7861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         7964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0531P)^2^+1.9844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                6400
_reflns_number_total             7964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2608.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219218
_cod_database_fobs_code          2219218