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_7027163
_publ_section_title
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 Self-assembly of triatomic gold units as supporting frames for a large
 gold diphenylphosphinite cage molecule&#x2020;
;
_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            'C12 H11 Au Cl O P'
_chemical_formula_weight         434.59
_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 (C-H), difmap (O-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                101.18(1)
_cell_angle_beta                 98.49(2)
_cell_angle_gamma                98.00(2)
_cell_formula_units_Z            4
_cell_length_a                   10.357(2)
_cell_length_b                   10.806(2)
_cell_length_c                   11.689(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    195(2)
_cell_volume                     1250.2(4)
_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      195(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-theta-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  0.0058
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_time  '3600 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.083
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         4.400
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          0.0361
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+10.9244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1053
_refine_ls_wR_factor_obs         0.0918
_reflns_number_observed          4681
_reflns_number_total             5435
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808570Fsup1.cif
_cod_data_source_block           h14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+10.9244P] 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^)+(0.0543P)^2^+10.9244P] 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      P(-1)
_cod_database_code               7027163