<i>P</i>,<i>P</i>-Diphenyl-<i>N</i>-(1,1,2,2-tetraphenyl-1λ^5^-diphosphanylidene)phosphinous amide
Dickie, Diane A.; Kemp, Richard A.; Acta Crystallographica Section E 64 (2008) o1449–; doi:10.1107/S1600536808020412

data_2218859
_publ_section_title
;<i>P</i>,<i>P</i>-Diphenyl-<i>N</i>-(1,1,2,2-tetraphenyl-1\l^5^-diphosphanylidene)phosphinous
 amide
;
_journal_coeditor_code           AT2581
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1449
_journal_paper_doi               10.1107/S1600536808020412
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C36 H30 N P3'
_chemical_formula_moiety         'C36 H30 N P3'
_chemical_formula_sum            'C36 H30 N P3'
_chemical_formula_weight         569.52
_chemical_name_systematic
;
<i>P</i>,<i>P</i>-Diphenyl-<i>N</i>-(1,1,2,2-tetraphenyl-1\l^5^-
diphosphanylidene)phosphinous amide
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.589(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3026(13)
_cell_length_b                   10.8167(15)
_cell_length_c                   29.750(4)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      2.34
_cell_volume                     2960.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            76797
_diffrn_reflns_theta_full        33.52
_diffrn_reflns_theta_max         33.52
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.506
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         11496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+1.05P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                9167
_reflns_number_total             11496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2581.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218859
_cod_database_fobs_code          2218859