Synthesis of Homo- or Hetero-trinuclear Palladium(II)/Platinum(II) Compounds with Bridging Phosphido Ligands. Crystal and Electronic Structures (DFT) of [N(PPh3)2]2[Pt3(μ-PPh2)4(C6F5)4] and of Its Oxidation Product [Pt3(C6F5)4(μ-PPh2)4]†
Alonso, Ester; Casas, José María; Forniés, Juan; Fortuño, Consuelo; Martín, Antonio; Orpen, A. Guy; Tsipis, Constantinos A.; Tsipis, Athanassios C.; Organometallics 20 (2001) 5571–; doi:10.1021/om010407s

data_4077374
_publ_section_title
;
 Synthesis of Homo- or Hetero-trinuclear Palladium(II)/Platinum(II)
 Compounds with Bridging Phosphido Ligands. Crystal and Electronic
 Structures (DFT) of [N(PPh3)2]2[Pt3(\m-PPh2)4(C6F5)4] and of Its
 Oxidation Product [Pt3(C6F5)4(\m-PPh2)4]&#x2020;
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5571
_journal_paper_doi               10.1021/om010407s
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C150 H112 F20 N2 O2 P8 Pt3'
_chemical_formula_weight         3187.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                67.20(2)
_cell_angle_beta                 85.37(2)
_cell_angle_gamma                75.337(14)
_cell_formula_units_Z            1
_cell_length_a                   12.663(2)
_cell_length_b                   15.332(3)
_cell_length_c                   19.264(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3334.9(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12313
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    3.317
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1576
_refine_diff_density_max         1.822
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.204
_refine_ls_goodness_of_fit_obs   1.248
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_restrained_S_obs      1.248
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_obs          0.0359
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0903
_refine_ls_wR_factor_obs         0.0843
_reflns_number_observed          9709
_reflns_number_total             11735
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om010407s.cif
_cod_data_source_block           complex_1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] 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^)+(0.0500P)^2^+0.0000P] 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        3335.0(12)
_cod_database_code               4077374