1,3-Bis(2-fluorophenyl)-5-propyl-1,3,5-triazacyclohexane
Latreche, Saida; Bouchemma, Ahcene; Bouacida, Sofiane; Bouhenguel, Mustapha; Mousser, Abdelhamid; Acta Crystallographica Section E 62 (2006) o4676–o4678; doi:10.1107/S1600536806030601

data_2210653
_publ_section_title
;
 1,3-Bis(2-fluorophenyl)-5-propyl-1,3,5-triazacyclohexane
;
_journal_coeditor_code           HK2091
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4676
_journal_page_last               o4678
_journal_paper_doi               10.1107/S1600536806030601
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H21 F2 N3'
_chemical_formula_moiety         'C18 H21 F2 N3'
_chemical_formula_structural     'C18 H21 F2 N3'
_chemical_formula_sum            'C18 H21 F2 N3'
_chemical_formula_weight         317.38
_chemical_name_common
'1,3-bis(p-fluorophenyl)-5-propyl-1,3,5-triazacyclohexane '
_chemical_name_systematic
;
1,3-Bis(2-fluorophenyl)-5-propyl-1,3,5-triazacyclohexane
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.089(4)
_cell_angle_beta                 94.033(4)
_cell_angle_gamma                91.320(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8130(6)
_cell_length_b                   10.4780(8)
_cell_length_c                   12.3220(10)
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.32
_cell_volume                     799.74(12)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9398
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.284
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0293P)^2^+1.3984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                2248
_reflns_number_total             2713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2091.cif
_cod_data_source_block           I
_cod_original_cell_volume        799.74(11)
_cod_database_code               2210653
_cod_database_fobs_code          2210653