Crystal structure of nonacarbonylhexakis(triphenylphosphane)nonapalladiumgold hexafluoridophosphate, [Pd~9~Au(CO)~9~(PPh~3~)~6~](PF~6~)
Willocq, Christopher; Hermans, Sophie; Devillers, Michel; Tinant, Bernard; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 495–497; doi:10.1524/ncrs.2008.0218

data_8102343
_publ_section_title
;
 Crystal structure of
 nonacarbonylhexakis(triphenylphosphane)nonapalladiumgold
 hexafluoridophosphate, [Pd~9~Au(CO)~9~(PPh~3~)~6~](PF~6~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              495
_journal_page_last               497
_journal_paper_doi               10.1524/ncrs.2008.0218
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C129 H114 Au F6 O12 P7 Pd9'
_chemical_formula_weight         3341.56
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   22.520(4)
_cell_length_b                   22.520(4)
_cell_length_c                   39.433(7)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      52.8
_cell_measurement_theta_min      3.
_cell_volume                     17319(5)
_computing_cell_refinement       MAR
_computing_data_collection       MAR
_computing_data_reduction        MARHKL
_computing_molecular_graphics    'PLATON [8]'
_computing_structure_refinement  'SHELXL-97 [7]'
_computing_structure_solution    'SHELXS-97 [7]'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29262
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' bloc '
_exptl_crystal_F_000             9816
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.798
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7791
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0474P)^2^+268.8227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                6725
_reflns_number_total             7791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2395.cff
_cod_data_source_block           cw286
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value ' trigonal ' changed to 'trigonal'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      ' R -3 '
_cod_database_code               8102343