Syntheses and structural analyses of variable-stoichiometric Au-Pt-Ni carbonyl/phosphine clusters, Pt3(Pt(1-x)Ni(x))(AuPPh3)2(mu2-CO)4(CO)(PPh3)3 and Pt2(Pt(2-y)Ni(y))(AuPPh3)2(mu2-CO)4(CO)2(PPh3)2, with ligation-induced site-specific Pt/Ni substitutional disorder within butterfly-based Pt3(Pt(1-x)Ni(x))Au2 and Pt2(Pt(2-y)Ni(y))Au2 core-geometries.
de Silva, Namal; Nichiporuk, Rita V.; Dahl, Lawrence F.; Dalton transactions (Cambridge, England : 2003)  (2006) 2291–2300; doi:10.1039/b514105m

data_7006796
_publ_section_title
;
 Syntheses and structural analyses of variable-stoichiometric Au-Pt-Ni
 carbonyl/phosphine clusters,
 Pt3(Pt(1-x)Ni(x))(AuPPh3)2(mu2-CO)4(CO)(PPh3)3 and
 Pt2(Pt(2-y)Ni(y))(AuPPh3)2(mu2-CO)4(CO)2(PPh3)2, with ligation-induced
 site-specific Pt/Ni substitutional disorder within butterfly-based
 Pt3(Pt(1-x)Ni(x))Au2 and Pt2(Pt(2-y)Ni(y))Au2 core-geometries.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2291
_journal_page_last               2300
_journal_paper_doi               10.1039/b514105m
_journal_year                    2006
_chemical_formula_moiety
;
Pt2Pt(2-y)Ni(y)Au2(PPh3)4(CO)6.2THF (Crystal 2C)
y = 1.88
;
_chemical_formula_sum            'C86 H76 Au2 Ni1.88 O8 P4 Pt2.12'
_chemical_formula_weight         2279.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9760(7)
_cell_length_b                   38.978(2)
_cell_length_c                   15.5989(9)
_cell_measurement_temperature    173(2)
_cell_volume                     7829.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.1053
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73102
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    8.087
_exptl_absorpt_correction_T_max  0.6879
_exptl_absorpt_correction_T_min  0.1538
_exptl_crystal_colour            red/orange
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.775
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         19165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                11683
_reflns_number_total             19165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514105m.txt
_cod_data_source_block           dahl246
_cod_original_cell_volume        7829.9(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7006796