Synthesis of Mixed-Valence Platinum Triangulo Clusters [Pt3(μ-PPh2)2(μ-C6F5)(C6F5)(PPh2R)2] (R = Ph, Me, Et). Crystal Structures of [Pt3(μ-PPh2)2(μ-C6F5)(C6F5)(PPh3)2] and [Pt3(μ-AgOClO3)(μ-PPh2)2(μ-C6F5)(C6F5)(PPh3)2]†
Falvello, Larry R.; Forniés, Juan; Fortuño, Consuelo; Durán, Fernando; Martín, Antonio; Organometallics 21 (2002) 2226–; doi:10.1021/om020036v

data_4076793
_publ_section_title
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 Synthesis of Mixed-Valence Platinum Triangulo Clusters
 [Pt3(\m-PPh2)2(\m-C6F5)(C6F5)(PPh2R)2] (R = Ph, Me, Et). Crystal
 Structures of [Pt3(\m-PPh2)2(\m-C6F5)(C6F5)(PPh3)2] and
 [Pt3(\m-AgOClO3)(\m-PPh2)2(\m-C6F5)(C6F5)(PPh3)2]&#x2020;
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_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2226
_journal_paper_doi               10.1021/om020036v
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C72 H50 F10 P4 Pt3'
_chemical_formula_weight         1814.27
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                102.77(2)
_cell_angle_beta                 98.72(2)
_cell_angle_gamma                105.16(2)
_cell_formula_units_Z            2
_cell_length_a                   12.822(2)
_cell_length_b                   15.606(2)
_cell_length_c                   16.845(2)
_cell_measurement_temperature    297(2)
_cell_volume                     3093.4(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11383
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    6.945
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         10849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+2.4785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0901
_refine_ls_wR_factor_obs         0.0766
_reflns_number_observed          8065
_reflns_number_total             10854
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om020036v.cif
_cod_data_source_block           4
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+2.4785P] 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^)+(0.0351P)^2^+2.4785P] 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        3093.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076793