A phosphomide based PNP ligand, 2,6-{Ph2PC(O)}2(C5H3N), showing PP, PNP and PNO coordination modes.
Kumar, Pawan; Kashid, Vitthalrao S.; Reddi, Yernaidu; Mague, Joel T.; Sunoj, Raghavan B.; Balakrishna, Maravanji S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4167–4179; doi:10.1039/c4dt03960b

data_7033666
_publ_section_title
;
 A phosphomide based PNP ligand, 2,6-{Ph2PC(O)}2(C5H3N), showing PP, PNP
 and PNO coordination modes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4167
_journal_page_last               4179
_journal_paper_doi               10.1039/c4dt03960b
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C31 H23 Au2 Cl2 N O2 P2'
_chemical_formula_sum            'C31 H23 Au2 Cl2 N O2 P2'
_chemical_formula_weight         968.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-12-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.510(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4416(18)
_cell_length_b                   17.820(4)
_cell_length_c                   9.883(2)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.36
_cell_volume                     1486.2(5)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25985
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        28.250
_diffrn_reflns_theta_max         29.174
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    10.178
_exptl_absorpt_correction_T_max  0.4713
_exptl_absorpt_correction_T_min  0.2602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   0.928
_exptl_transmission_factor_min   0.527
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Flack x determined using 3238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons <i>et al.</i>, 2013).
;
_refine_ls_abs_structure_Flack   0.018(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0438
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                7198
_reflns_number_total             7441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03960b2.cif
_cod_data_source_block           MSB497_0m
_cod_depositor_comments
'Adding full bibliography for 7033665--7033668.cif.'
_cod_database_code               7033666
_shelx_estimated_absorpt_t_min   0.260
_shelx_estimated_absorpt_t_max   0.471
_shelxl_version_number           2014-3
_shelx_res_checksum              64434