(Phosphine)gold(I) trifluoromethanesulfonates, trifluoroacetates and trichlorothioacetates †
Preisenberger, Max; Schier, Annette; Schmidbaur, Hubert; Journal of the Chemical Society, Dalton Transactions  (1999) 1645–; doi:10.1039/a809714c

data_7027224
_publ_section_title
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 (Phosphine)gold(I) trifluoromethanesulfonates, trifluoroacetates and
 trichlorothioacetates&#x200A;&#x2020;
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_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1645
_journal_paper_doi               10.1039/a809714c
_journal_year                    1999
_chemical_formula_sum            'C5 H9 Au Cl3 O P S'
_chemical_formula_weight         451.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.70(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.208(1)
_cell_length_b                   10.216(1)
_cell_length_c                   19.180(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163.15
_cell_volume                     1202.4(3)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    Siemensxtl-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      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       omega-theta-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2374
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.32
_diffrn_standards_interval_time  '3600 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.164
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_F_000             832
_refine_diff_density_max         2.330
_refine_diff_density_min         -2.249
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.196
_refine_ls_goodness_of_fit_obs   1.244
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.539
_refine_ls_restrained_S_obs      1.244
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_obs          0.0507
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+42.2584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1618
_refine_ls_wR_factor_obs         0.1207
_reflns_number_observed          2002
_reflns_number_total             2374
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809714csup1.cif
_cod_data_source_block           MAX13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-110' was changed to '163.15'
- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+42.2584P] 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^)+(0.0169P)^2^+42.2584P] 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      P2(1)/c
_cod_database_code               7027224