Hydrogen-bonded chains of rings in 1-(4-chloroanilinomethyl)-5-(4-chlorophenyl)-1,3,5-triazinane-2-thione and hydrogen-bonded sheets in 1-anilinomethyl-5-phenyl-1,3,5-triazinane-2-thione
Zhang, Zhenfeng; Xian, Dong; Li, Jianping; Zhang, Guisheng; Acta Crystallographica Section C 64 (2008) o191–o194; doi:10.1107/S0108270108002096

data_2016556
_publ_section_title
;
 Hydrogen-bonded chains of rings in
 1-(4-chloroanilinomethyl)-5-(4-chlorophenyl)-1,3,5-triazinane-2-thione
 and hydrogen-bonded sheets in
 1-anilinomethyl-5-phenyl-1,3,5-triazinane-2-thione
;
_journal_coeditor_code           HJ3065
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o191
_journal_page_last               o194
_journal_paper_doi               10.1107/S0108270108002096
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C32 H32 Cl4 N8 S2'
_chemical_formula_moiety         'C32 H32 Cl4 N8 S2'
_chemical_formula_sum            'C32 H32 Cl4 N8 S2'
_chemical_formula_weight         734.58
_chemical_name_systematic
5-(4-chlorophenyl)-1-[(4-chlorophenylanilino)methyl]-1,3,5-triazinane-2-thione
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 98.468(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9271(17)
_cell_length_b                   16.398(5)
_cell_length_c                   17.864(5)
_cell_measurement_reflns_used    2502
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.44
_cell_measurement_theta_min      2.31
_cell_volume                     1717.3(9)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13046
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0849P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                3942
_reflns_number_total             6252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2016556
_cod_database_fobs_code          2016556