Diphenyl[2-(2-pyridylaminomethyl)phenyl]phosphine oxide
Hernández-Ortega, Simón; Cuenu Cabeza, Fernando; Cabrera-Ortiz, Armando; Acta Crystallographica Section E 66 (2010) o1181–o1182; doi:10.1107/S1600536810014893

data_2225759
_publ_section_title
;
 Diphenyl[2-(2-pyridylaminomethyl)phenyl]phosphine oxide
;
_journal_coeditor_code           BH2276
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1181
_journal_page_last               o1182
_journal_paper_doi               10.1107/S1600536810014893
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H21 N2 O P'
_chemical_formula_moiety         'C24 H21 N2 O P'
_chemical_formula_sum            'C24 H21 N2 O P'
_chemical_formula_weight         384.40
_chemical_name_systematic
;
Diphenyl[2-(2-pyridylaminomethyl)phenyl]phosphine oxide
;
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.108(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.130(3)
_cell_length_b                   8.2397(9)
_cell_length_c                   21.992(2)
_cell_measurement_reflns_used    6035
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.18
_cell_volume                     4131.6(8)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32921
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                4889
_reflns_number_total             7544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2276.cif
_cod_data_source_block           I
_cod_original_cell_volume        4131.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225759
_cod_database_fobs_code          2225759