The PF~6~^{-^}/BF~4~^{-^} Mixed Salt of the Cluster Cation [Pt~3~(μ~3~-AuPPh~3~)(μ-dppm)~3~]^+^, dppm = Ph~2~PCH~2~PPh~2~
Muir, K. W.; Manojlovic-Muir, L.; Fullard, J.; Acta Crystallographica Section C 52 (1996) 295–297; doi:10.1107/S0108270195007852

data_2004474
_publ_contact_author
;
Kenneth W. Muir
Chemistry Department
University of Glasgow
Glasgow G12 8QQ
Scotland
;
_publ_section_title
;
 The PF~6~^{-^}/BF~4~^{-^} Mixed Salt of the Cluster Cation
 [Pt~3~(\m~3~-AuPPh~3~)(\m-dppm)~3~]^+^, dppm = Ph~2~PCH~2~PPh~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              295
_journal_page_last               297
_journal_paper_doi               10.1107/S0108270195007852
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural
;
[Pt~3~{AuP(C~6~H~5~)~3~}{(C~6~H~5~)PCH~2~P(C~6~H~5~)~2~}~3~]
[PF~6~]~0.75~ [BF~4~]~0.25~
;
_chemical_formula_sum            'C93 H81 Au B0.25 F5.5 P7.75 Pt3'
_chemical_formula_weight         2328.03
_chemical_name_common            none
_chemical_name_systematic
;
[{\mu~3~-gold(triphenylphosphine)}tris{\mu-bis(diphenylphosphino)methane}-
triplatinum] hexafluorphosphate/tetrafluroborate (0.75:0.25)
;
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   40.302(4)
_cell_length_b                   40.302(4)
_cell_length_c                   40.302(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      14.1
_cell_volume                     65461(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            3723
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.112
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   'refdelf (Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       block
_exptl_crystal_F_000             35808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         '1.11 (mainly around P2)'
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.
_refine_ls_R_factor_obs          0.0499
_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^)+(0.0809P)^2^+1055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.
_refine_ls_wR_factor_obs         0.1256
_reflns_number_observed          1692
_reflns_number_total             3361
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            bm1016.cif
_cod_data_source_block           cubic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0809P)^2^+1055P] 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^)+(0.0809P)^2^+1055P] 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      'F d -3  (origin at 3)'
_cod_original_formula_sum        'C93 H81 Au B0.25 F5.50 P7.75 Pt3'
_cod_database_code               2004474