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_4076794
_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            'C74 H54 Ag Cl5 F10 O4 P4 Pt3'
_chemical_formula_weight         2191.44
_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-97
_cell_angle_alpha                93.525(7)
_cell_angle_beta                 90.552(16)
_cell_angle_gamma                94.159(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4288(7)
_cell_length_b                   14.1307(6)
_cell_length_c                   22.4596(12)
_cell_measurement_temperature    150(2)
_cell_volume                     3610.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    0.0453
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13479
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    6.410
_exptl_absorpt_correction_T_max  0.4464
_exptl_absorpt_correction_T_min  0.1418
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         13479
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_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_gt          0.0898
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                11500
_reflns_number_total             13479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020036v.cif
_cod_data_source_block           7
_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_sg_symbol_H-M      P-1
_cod_database_code               4076794