<i>N</i>-Diphenylphosphanyl-<i>N</i>-{[diphenyl(2-pyridylimino)-λ^5^-phosphanyl]methyl}pyridin-2-amine
Peng, Xiao; Yuan, Yan; Chen, Xue; Acta Crystallographica Section E 67 (2011) o2683–; doi:10.1107/S1600536811037007

data_2231862
_publ_section_title
;
 <i>N</i>-Diphenylphosphanyl-<i>N</i>-{[diphenyl(2-pyridylimino)-\l^5^-phosphanyl]methyl}pyridin-2-amine
;
_journal_coeditor_code           EZ2257
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2683
_journal_paper_doi               10.1107/S1600536811037007
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C35 H30 N4 P2'
_chemical_formula_moiety         'C35 H30 N4 P2'
_chemical_formula_sum            'C35 H30 N4 P2'
_chemical_formula_weight         568.57
_chemical_name_systematic
;
<i>N</i>-Diphenylphosphanyl-<i>N</i>-{[diphenyl(2-pyridylimino)-\l^5^-
phosphanyl]methyl}pyridin-2-amine
;
_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                 102.877(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.505(7)
_cell_length_b                   9.142(3)
_cell_length_c                   29.606(9)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.07
_cell_volume                     5938(3)
_computing_cell_refinement       '<i>APEX2</i> and <i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16500
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.753210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0394P)^2^+6.1976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                4510
_reflns_number_total             6035
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2257.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231862
_cod_database_fobs_code          2231862