2,2'-{[4,6-Bis(octylamino)-1,3,5-triazin-2-yl]azanediyl}diethanol
Sun, Hong-Hua; Hu, Zhi-Yong; Cao, Duan-Lin; Acta Crystallographica Section E 68 (2012) o618–; doi:10.1107/S1600536812003856

data_2234040
_publ_section_title
;
 2,2'-{[4,6-Bis(octylamino)-1,3,5-triazin-2-yl]azanediyl}diethanol
;
_journal_coeditor_code           XU5451
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o618
_journal_paper_doi               10.1107/S1600536812003856
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H46 N6 O2'
_chemical_formula_moiety         'C23 H46 N6 O2'
_chemical_formula_sum            'C23 H46 N6 O2'
_chemical_formula_weight         438.66
_chemical_name_systematic
;
2,2'-{[4,6-Bis(octylamino)-1,3,5-triazin-2-yl]azanediyl}diethanol
;
_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           SHELXL97
_cell_angle_alpha                100.144(7)
_cell_angle_beta                 100.741(5)
_cell_angle_gamma                102.109(5)
_cell_formula_units_Z            2
_cell_length_a                   8.333(3)
_cell_length_b                   9.526(3)
_cell_length_c                   17.182(6)
_cell_measurement_reflns_used    4402
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     1276.9(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13414
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                3623
_reflns_number_total             6014
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5451.cif
_cod_data_source_block           I
_cod_database_code               2234040
_cod_database_fobs_code          2234040