Uni-, bi- and ter-dentate complexes formed from PPh2CH2C(R)NNHC(O)Ph (R = But or Ph) and Pd or Pt: crystal structures of [PdCl{PPh2CH2C(But)NNC(Ph)O}], [Pt{PPh2CHC(Ph)NNC(Ph)O}{PPh2CH2C(Ph)NNHC(O)Ph}] and [Pd{PPh2CHC(But)NHNC(O)Ph}2]
Ahmad, Mustaffa; Perera, Sarath D.; Shaw, Bernard L.; Thornton-Pett, Mark; Journal of the Chemical Society, Dalton Transactions  (2002) 1954–; doi:10.1039/b111079a

data_7011368
_publ_section_title
;
 Uni-, bi- and ter-dentate complexes formed from
 PPh2CH2C(R)&#xE001;NNHC(&#xE001;O)Ph (R = But or Ph) and Pd or Pt:
 crystal structures of [PdCl{PPh2CH2C(But)&#xE001;NN&#xE001;C(Ph)O}],
 [Pt{PPh2CH&#xE001;C(Ph)NN&#xE001;C(Ph)O}{PPh2CH2C(Ph)&#xE001;NNHC(&#xE001;O)Ph}]
 and [Pd{PPh2CH&#xE001;C(But)NHNC(&#xE001;O)Ph}2]
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1954
_journal_paper_doi               10.1039/b111079a
_journal_year                    2002
_chemical_formula_sum            'C25 H26 Cl N2 O P Pd'
_chemical_formula_weight         543.30
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4346(8)
_cell_length_b                   9.6142(6)
_cell_length_c                   12.4346(4)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      20
_cell_volume                     2323.38(19)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997) 
XSeed (Barbour, 2001)
;
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE STADI4 4-circle-diffractometer'
_diffrn_radiation_collimation    '0.8 mm'
_diffrn_radiation_detector       'NaI(Tl) scintillation counter'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_polarisn_norm  90.0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5612
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.7019
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.038(16)
_refine_ls_extinction_coef       0.00148(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.5313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                4069
_reflns_number_total             4110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111079a.txt
_cod_data_source_block           sp31
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7011368