<i>N</i>-[2-(Diphenylphosphino)phenyl]benzamide
Zhang, Wen-Jie; Chen, Jian-Xin; Li, Zhong-Shui; Li, Ai-Ke; Lin, Xin-Rong; Acta Crystallographica Section E 63 (2007) o4016–o4016; doi:10.1107/S1600536807042092

data_2215539
_publ_section_title
;
 <i>N</i>-[2-(Diphenylphosphino)phenyl]benzamide
;
_journal_coeditor_code           HK2318
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4016
_journal_page_last               o4016
_journal_paper_doi               10.1107/S1600536807042092
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H20 N O P'
_chemical_formula_moiety         'C25 H20 N O P'
_chemical_formula_sum            'C25 H20 N O P'
_chemical_formula_weight         381.39
_chemical_name_systematic
;
N-[2-(Diphenylphosphino)phenyl]benzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.936(5)
_cell_length_b                   10.819(4)
_cell_length_c                   19.038(11)
_cell_measurement_reflns_used    4530
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     2042.7(17)
_computing_cell_refinement
'TEXSAN-PC (Molecular Structure Corporation, 1998)'
_computing_data_collection
'TEXSAN-PC (Molecular Structure Corporation, 1998)'
_computing_data_reduction
'TEXSAN-PC (Molecular Structure Corporation, 1998)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_diffrn_measurement_method       'scintillation counter'
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18607
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(correct reference required)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0651P)^2^+0.0657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                2495
_reflns_number_total             4530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2318.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215539
_cod_database_fobs_code          2215539