Two <i>N</i>,<i>N</i>'-diaryl-2,2,2-trichloroethane-1,1-diamines: hydrogen-bonded supramolecular structures in one and two dimensions
Zhen-Feng Zhang; Dong-Chao Wang; Jian-Ge Wang; Gui-Rong Qu; Acta Crystallographica Section C 63 (2007) o524–o527; doi:10.1107/S0108270107034956

data_2016160
_publ_section_title
;
 Two <i>N</i>,<i>N</i>'-diaryl-2,2,2-trichloroethane-1,1-diamines:
 hydrogen-bonded supramolecular structures in one and two dimensions
;
_journal_coeditor_code           HJ3039
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o524
_journal_page_last               o527
_journal_paper_doi               10.1107/S0108270107034956
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H17 Cl3 N2'
_chemical_formula_moiety         'C16 H17 Cl3 N2'
_chemical_formula_sum            'C16 H17 Cl3 N2'
_chemical_formula_weight         343.67
_chemical_name_common
N-(1-(p-toluidino)-2,2,2-trichloroethyl)-4-methylbenzenamine
_chemical_name_systematic
;
2,2,2-trichloro-<i>N</i>,<i>N</i>'-bis(4-methylphenyl)ethane-1,1-diamine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.9920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9238(7)
_cell_length_b                   14.6193(16)
_cell_length_c                   19.093(2)
_cell_measurement_reflns_used    3912
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.56
_cell_volume                     1641.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_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 CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11838
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.8714
_exptl_absorpt_correction_T_min  0.7934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0426P)^2^+0.5540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2955
_reflns_number_total             3756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hj3039.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016160