Structural/bonding insights from new geometrical varieties of two Pt-Au carbonyl/phosphine clusters, [Pt3(AuPPh3)5(?2-CO)2L3]+ (L3 = (CO)2PPh3) and [(?6-Au){Pt3(?2-CO)3L4} 2]+ (L = PMe3)
Lawrence Dahl; N.de Silva; Jeffrey W. Laufenberg; Chemical Communications  (2006) –; doi:10.1039/b609380a

data_7101501
_publ_section_title
;
Structural/bonding insights from new geometrical
varieties of two Pt-Au carbonyl/phosphine clusters,
[Pt3(AuPPh3)5(?2-CO)2L3]+ (L3 = (CO)2PPh3) and [(?6-Au){Pt3(?2-CO)3L4}
2]+ (L = PMe3)
;
_journal_issue                   42
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b609380a
_journal_year                    2006
_chemical_formula_moiety         '[Pt3Au5(PPh3)6(CO)4]Cl.1.5CH3OH.0.5H2O'
_chemical_formula_sum            'C113.5 H97 Au5 Cl O6 P6 Pt3'
_chemical_formula_weight         3330.26
_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                89.765(2)
_cell_angle_beta                 75.475(2)
_cell_angle_gamma                75.352(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8977(7)
_cell_length_b                   20.4138(10)
_cell_length_c                   20.8782(10)
_cell_measurement_temperature    100(2)
_cell_volume                     5536.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19756
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    10.534
_exptl_absorpt_correction_T_max  0.2158
_exptl_absorpt_correction_T_min  0.1335
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3114
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.852
_refine_diff_density_min         -2.752
_refine_diff_density_rms         0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         15099
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                11486
_reflns_number_total             15099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609380a.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C113.50 H97 Au5 Cl O6 P6 Pt3'
_cod_database_code               7101501