Preparation and Structural Characterization of Ionic Five-Coordinate Palladium(II) and Platinum(II) Complexes of the Ligand Tris[2-(diphenylphosphino)ethyl]phosphine. Insertion of SnCl2 into M-Cl Bonds (M = Pd, Pt) and Hydroformylation Activity of the Pt-SnCl3 Systems
Damián Fernández; M. Inés García-Seijo; Tamás Kégl; György Petöcz; László Kollár; M. Esther García-Fernández; Inorganic Chemistry 41 (2002) 4435–4443; doi:10.1021/ic020006k

data_4318372
_publ_section_title
;
 Preparation and Structural Characterization of Ionic Five-Coordinate
 Palladium(II) and Platinum(II) Complexes of the Ligand
 Tris[2-(diphenylphosphino)ethyl]phosphine. Insertion of SnCl2 into M-Cl
 Bonds (M = Pd, Pt) and Hydroformylation Activity of the Pt-SnCl3 Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4435
_journal_page_last               4443
_journal_paper_doi               10.1021/ic020006k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C42 H42 Cl2 O5.5 P4 Pt'
_chemical_formula_weight         1024.63
_chemical_name_systematic
;
  [Pt(PP3)Cl]Cl.6H2O
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.244(4)
_cell_angle_beta                 86.006(4)
_cell_angle_gamma                75.924(4)
_cell_formula_units_Z            2
_cell_length_a                   10.275(2)
_cell_length_b                   10.630(2)
_cell_length_c                   20.770(4)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.81
_cell_volume                     2167.7(7)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8840
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    3.551
_exptl_absorpt_correction_T_max  0.8152
_exptl_absorpt_correction_T_min  0.3870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0302
_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=3D1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                6910
_reflns_number_total             8840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020006k_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2167.7(8)
_cod_original_formula_sum        'C42 H42 Cl2 O5.50 P4 Pt'
_cod_database_code               4318372