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_4077375
_publ_section_title
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 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;
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_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            'C77 H52 F20 P4 Pt3'
_chemical_formula_weight         2066.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 117.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.368(6)
_cell_length_b                   24.760(7)
_cell_length_c                   19.525(5)
_cell_measurement_temperature    293(2)
_cell_volume                     8275(4)
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7530
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    5.220
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             3952
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.100
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1220
_refine_ls_wR_factor_obs         0.0972
_reflns_number_observed          5118
_reflns_number_total             7300
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om010407s.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^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^)+(0.0600P)^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        8274.9(41)
_cod_database_code               4077375