Self-assembly of triatomic gold units as supporting frames for a large gold diphenylphosphinite cage molecule†
Hollatz, Christian; Schier, Annette; Riede, Jürgen; Schmidbaur, Hubert; Journal of the Chemical Society, Dalton Transactions  (1999) 111–; doi:10.1039/a808570f

data_7027164
_publ_section_title
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 Self-assembly of triatomic gold units as supporting frames for a large
 gold diphenylphosphinite cage molecule&#x2020;
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_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              111
_journal_paper_doi               10.1039/a808570f
_journal_year                    1999
_chemical_formula_sum            'C75 H66 Au6 B3 Cl9 F6 O6 P6'
_chemical_formula_weight         2896.38
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.709(1)
_cell_length_b                   15.709(1)
_cell_length_c                   23.705(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    196(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      19
_cell_volume                     5066.0(5)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    Siemens-XTL-PLUS
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      196(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-scans
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7974
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.99
_diffrn_standards_interval_time  '3600 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.040
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_F_000             2700
_refine_diff_density_max         3.989
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.00021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_parameters     175
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_obs          0.0363
_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^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1413
_refine_ls_wR_factor_obs         0.0954
_reflns_number_observed          2480
_reflns_number_total             3755
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808570Fsup1.cif
_cod_data_source_block           HOL17
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.0000P] 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^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7027164