6-Chloro-<i>N</i>^2^,<i>N</i>^4^-di-<i>p</i>-tolyl-1,3,5-triazine-2,4-diamine acetone solvate
Fang-Fang Jian; Yong-Xiang Wei; Li-Hua Huang; Xiao-Yan Ren; Acta Crystallographica Section E 63 (2007) o4937–o4937; doi:10.1107/S1600536807060151

data_2216212
_publ_section_title
;6-Chloro-<i>N</i>^2^,<i>N</i>^4^-di-<i>p</i>-tolyl-1,3,5-triazine-2,4-diamine
 acetone solvate
;
_journal_coeditor_code           AT2472
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4937
_journal_page_last               o4937
_journal_paper_doi               10.1107/S1600536807060151
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H16 Cl N5, C2 H6 O1'
_chemical_formula_moiety         'C18 H16 Cl N5, C2 H6 O1'
_chemical_formula_sum            'C20 H22 Cl N5 O'
_chemical_formula_weight         383.88
_chemical_melting_point          221.3
_chemical_name_systematic
;
6-Chloro-N^2^,N^4^-di-p-tolyl-1,3,5-triazine-2,4-diamine acetone solvate
;
_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                 104.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8610(16)
_cell_length_b                   22.579(5)
_cell_length_c                   12.012(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     2066.7(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4122
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1873P)^2^+0.9550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.3292
_reflns_number_gt                1855
_reflns_number_total             3833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2472.cif
_cod_data_source_block           I
_cod_original_cell_volume        2066.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216212
_cod_database_fobs_code          2216212