Synthesis and Structural Analysis of the First Nanosized Platinum-Gold Carbonyl/Phosphine Cluster, Pt13[Au2(PPh3)2]2(CO)10(PPh3)4, Containing a Pt-Centered [Ph3PAu-AuPPh3]-Capped Icosahedral Pt12 Cage
Namal de Silva; Lawrence F. Dahl; Inorganic Chemistry 44 (2005) 9604–9606; doi:10.1021/ic050990v

data_4310199
_publ_section_title
;
Synthesis and Structural Analysis of the First Nanosized Platinum-Gold
Carbonyl/Phosphine Cluster, Pt13[Au2(PPh3)2]2(CO)10(PPh3)4, Containing a
Pt-Centered [Ph3PAu-AuPPh3]-Capped Icosahedral Pt12 Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9604
_journal_page_last               9606
_journal_paper_doi               10.1021/ic050990v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         Pt13Au4(PPh3)8(CO)10
_chemical_formula_sum            'C154 H120 Au4 O10 P8 Pt13'
_chemical_formula_weight         5702.30
_chemical_name_common            'Platinum gold Carbonyl Phosphine cluster'
_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                78.963(2)
_cell_angle_beta                 63.6960(10)
_cell_angle_gamma                63.132(2)
_cell_formula_units_Z            1
_cell_length_a                   15.9017(16)
_cell_length_b                   16.0409(16)
_cell_length_c                   17.5928(18)
_cell_measurement_temperature    173(2)
_cell_volume                     3588.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1639
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32128
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    16.828
_exptl_absorpt_correction_T_max  0.4317
_exptl_absorpt_correction_T_min  0.1071
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2574
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.400
_refine_diff_density_min         -7.052
_refine_diff_density_rms         0.976
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         17003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                9776
_reflns_number_total             17003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050990vsi20051003_022453.cif
_cod_data_source_block           pg198
_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 
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_cod_database_code               4310199