Crystal structure of (2,6-diisopropyl-phenyl)-pyridin-2-ylmethyl-amine, C18H24N2
Awal Noor; Germund Glatz; Torsten Irrgang; Rhett Kempe; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 51–; doi:

data_8102221
_publ_section_title
;
 Crystal structure of
 (2,6-diisopropyl-phenyl)-pyridin-2-ylmethyl-amine, C18H24N2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              51
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C18 H24 N2'
_chemical_formula_weight         268.39
_chemical_name_systematic
;
(2,6-diisopropyl-phenyl)-pyridin-2-ylmethyl-amine
;
_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                74.91(2)
_cell_angle_beta                 83.56(2)
_cell_angle_gamma                70.71(2)
_cell_formula_units_Z            2
_cell_length_a                   8.352(2)
_cell_length_b                   9.604(2)
_cell_length_c                   10.910(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_volume                     797.2(3)
_computing_data_collection       X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10658
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0659P)^2^+0.1093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2503
_reflns_number_total             3103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2157.cff
_cod_data_source_block           k072
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102221
_cell_measurement_2theta_min     2.67
_cell_measurement_2theta_max     52.23