Crystal structure of (4,6-dimethyl-pyridin-2-yl)-(6-(2,4,6-triisopropyl-phenyl)-pyridin-2-yl)-amine, (C20H26N)(C7H8N)NH
Sadaf Qayyum; Germund Glatz; Torsten Irrgang; Rhett Kempe; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 48–; doi:

data_8102220
_publ_section_title
;
 Crystal structure of
 (4,6-dimethyl-pyridin-2-yl)-(6-(2,4,6-triisopropyl-phenyl)-pyridin-2-yl)-amine,
 (C20H26N)(C7H8N)NH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              48
_journal_volume                  223
_journal_year                    2008
_chemical_formula_structural     (C20H26N)(C7H8N)NH
_chemical_formula_sum            'C27 H35 N3'
_chemical_formula_weight         401.58
_chemical_name_systematic
;
(4,6-dimethyl-pyridin-2-yl)-(6-(2,4,6-triisopropyl-phenyl)-pyridin-2-yl)-amine
;
_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                 103.214(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.0700(17)
_cell_length_b                   9.1450(4)
_cell_length_c                   15.9060(8)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    133(2)
_cell_volume                     4824.6(4)
_computing_data_collection       X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54827
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                6344
_reflns_number_total             9043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2153.cff
_cod_data_source_block           k515m
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102220
_cell_measurement_2theta_min     2.63
_cell_measurement_2theta_max     52.11