Hydrogen-bonded chains in 2,2,2-trichloro-<i>N</i>,<i>N</i>'-bis(4-methoxyphenyl)ethane-1,1-diamine and a three-dimensional hydrogen-bonded framework in 2,2,2-trichloro-<i>N</i>,<i>N</i>'-bis(4-chlorophenyl)ethane-1,1-diamine
Zhen-Feng Zhang; Jian-Hua Qin; Si-Qian Wang; Gui-Rong Qu; Acta Crystallographica Section C 63 (2007) o622–o625; doi:10.1107/S0108270107041546

data_2016236
_publ_section_title
;
 Hydrogen-bonded chains in
 2,2,2-trichloro-<i>N</i>,<i>N</i>'-bis(4-methoxyphenyl)ethane-1,1-diamine
 and a three-dimensional hydrogen-bonded framework in
 2,2,2-trichloro-<i>N</i>,<i>N</i>'-bis(4-chlorophenyl)ethane-1,1-diamine
;
_journal_coeditor_code           BM3036
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o622
_journal_page_last               o625
_journal_paper_doi               10.1107/S0108270107041546
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H11 Cl5 N2'
_chemical_formula_moiety         'C14 H11 Cl5 N2'
_chemical_formula_sum            'C14 H11 Cl5 N2'
_chemical_formula_weight         384.50
_chemical_name_systematic
;
2,2,2-trichloro-N,N'-bis(4-chlorophenyl)ethane-1,1-diamine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0186(6)
_cell_length_b                   8.0624(8)
_cell_length_c                   33.082(3)
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.46
_cell_volume                     1605.3(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            11400
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.7906
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.3399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                2898
_reflns_number_total             2990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3036.cif
_cod_data_source_block           II
_cod_database_code               2016236
_cod_database_fobs_code          2016236