Crystal structure of (2,6-diisopropyl-phenyl)-pyridin-2-yl-amine toluene hemisolvate, C~17~H~22~N~2~ · 0.5C~7~H~8~
Noor, Awal; Irrgang, Torsten; Glatz, Germund; Kempe, Rhett; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 263–264; doi:

data_8102145
_publ_section_title
;
Crystal structure of (2,6-diisopropyl-phenyl)-pyridin-2-yl-amine toluene 
hemisolvate, C~17~H~22~N~2~ &#x00B7; 0.5C~7~H~8~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              263
_journal_page_last               264
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     'C17H22N2 &#x00B7; 0.5C7H8'
_chemical_formula_sum            'C20.5 H26 N2'
_chemical_formula_weight         346.51
_chemical_name_systematic
;
(2,6-diisopropyl-phenyl)-pyridin-2-yl-amine toluene solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.772(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9640(8)
_cell_length_b                   15.1460(9)
_cell_length_c                   17.6210(14)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    173(2)
_cell_volume                     3586.5(4)
_computing_data_collection       X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       omega
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23876
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                2436
_reflns_number_total             3401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2035.cff
_cod_data_source_block           k438m
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102145
_cell_measurement_2theta_min     4.05
_cell_measurement_2theta_max     52.28