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_7011370
_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            'C51 H54 Cl2 N4 O2 P2 Pd'
_chemical_formula_weight         994.22
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   25.162(2)
_cell_length_b                   19.489(2)
_cell_length_c                   19.329(2)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      17.5
_cell_volume                     9478.6(16)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (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_measurement_method       \w-\q-scans
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0101
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8502
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.6794
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.68
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8340
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0251P)^2^+14.0243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                6888
_reflns_number_total             8340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111079a.txt
_cod_data_source_block           sp33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7011370