<i>N</i>-(1-Phenyl-1,2-dihydro-2-pyridyl)pyridin-2-amine tetraphenylborate
Youngme, Sujittra; Wannarit, Nanthawat; Chaichit, Narongsak; Acta Crystallographica Section E 62 (2006) o5265–o5267; doi:10.1107/S1600536806043467

data_2211005
_publ_section_title
;
 <i>N</i>-(1-Phenyl-1,2-dihydro-2-pyridyl)pyridin-2-amine
 tetraphenylborate
;
_journal_coeditor_code           GG2005
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5265
_journal_page_last               o5267
_journal_paper_doi               10.1107/S1600536806043467
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H14 N3 +, C24 H20 B -'
_chemical_formula_moiety         'C16 H14 N3 +, C24 H20 B -'
_chemical_formula_sum            'C40 H34 B N3'
_chemical_formula_weight         567.51
_chemical_melting_point          425
_chemical_name_systematic
;
N-(1-Phenyl-1,2-dihydro-2-pyridyl)pyridin-2-amine tetraphenylborate
;
_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                 97.0960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0635(2)
_cell_length_b                   16.77760(10)
_cell_length_c                   20.8156(4)
_cell_measurement_reflns_used    22839
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.56
_cell_volume                     3141.05(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000b)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16573
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0481P)^2^+0.729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                4154
_reflns_number_total             5722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211005
_cod_database_fobs_code          2211005