<i>N</i>^2^,<i>N</i>^2^,<i>N</i>^4^,<i>N</i>^4^,<i>N</i>^6^,<i>N</i>^6^-Hexapropyl-1,3,5-triazine-2,4,6-triamine
Li, Yu-Feng; Jian, Fang-Fang; Acta Crystallographica Section E 64 (2008) o1744–; doi:10.1107/S1600536808025166

data_2219217
_publ_section_title
<i>N</i>^2^,<i>N</i>^2^,<i>N</i>^4^,<i>N</i>^4^,<i>N</i>^6^,<i>N</i>^6^-Hexapropyl-1,3,5-triazine-2,4,6-triamine
_journal_coeditor_code           AT2607
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1744
_journal_paper_doi               10.1107/S1600536808025166
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H42 N6'
_chemical_formula_moiety         'C21 H42 N6'
_chemical_formula_sum            'C21 H42 N6'
_chemical_formula_weight         378.61
_chemical_name_systematic
;
N^2^,N^2^,N^4^,N^4^,N^6^,N^6^-Hexapropyl-1,3,5-triazine-2,4,6-triamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.57(2)
_cell_angle_beta                 96.94(4)
_cell_angle_gamma                106.81(3)
_cell_formula_units_Z            2
_cell_length_a                   9.847(2)
_cell_length_b                   12.044(2)
_cell_length_c                   12.910(3)
_cell_measurement_reflns_used    5779
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      1.87
_cell_volume                     1253.7(7)
_computing_cell_refinement       'XSCANS (Bruker, 1996)'
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5686
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.174
_refine_ls_extinction_coef       0.061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1938
_refine_ls_R_factor_gt           0.0674
_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
1/[\s^2^(Fo^2^)+0.5P+(0.04P)^2^+sin\q/\l], where P = 0.5Fo^2^ + 0.5Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                1966
_reflns_number_total             5364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2607.cif
_cod_data_source_block           I
_cod_database_code               2219217
_cod_database_fobs_code          2219217