Reactivity of Pd(0) Complexes with the Phosphino Ylide [Ph2PCH2PPh2C(H)C(O)Me]. Molecular Structure of [Pd(PPh2CHPPh2C(H)C(O)Me)2]
Larry R. Falvello; Susana Fernández; Rafael Navarro; Esteban P. Urriolabeitia; Inorganic Chemistry 39 (2000) 2957–2960; doi:10.1021/ic990923z

data_4321085
_publ_section_title
;
 Reactivity of Pd(0) Complexes with the Phosphino Ylide
 [Ph2PCH2PPh2C(H)C(O)Me]. Molecular Structure of
 [Pd(PPh2CHPPh2C(H)C(O)Me)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2957
_journal_page_last               2960
_journal_paper_doi               10.1021/ic990923z
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C56 H50 O2 P4 Pd'
_chemical_formula_weight         985.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.236(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.443(3)
_cell_length_b                   17.7206(17)
_cell_length_c                   16.871(3)
_cell_measurement_temperature    223(2)
_cell_volume                     4669.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.483
_diffrn_measured_fraction_theta_max 0.483
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5533
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.7306
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.296
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+2.0298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4448
_reflns_number_total             5351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990923z.cif
_cod_data_source_block           cad4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+2.0298P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+2.0298P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4669.0(13)
_cod_database_code               4321085