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_7101502
_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         '[Au{Pt3(CO)3(PMe3)4}2]Cl.2CH2Cl2'
_chemical_formula_sum            'C32 H76 Au Cl5 Ni0 O6 P8 Pt6'
_chemical_formula_weight         2349.44
_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                68.521(2)
_cell_angle_beta                 73.391(2)
_cell_angle_gamma                64.8110(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4443(11)
_cell_length_b                   11.7280(12)
_cell_length_c                   13.1419(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1467.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13770
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    17.212
_exptl_absorpt_correction_T_max  0.0899
_exptl_absorpt_correction_T_min  0.0520
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.739
_refine_diff_density_min         -2.939
_refine_diff_density_rms         0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         7088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                6530
_reflns_number_total             7088
_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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'const' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101502