Bis(triphenylphosphine sulfide-<i>S</i>)gold(I) Difluorophosphate(V)
LeBlanc, Daren J.; Britten, James F.; Lock, Colin J.L.; Acta Crystallographica Section C 53 (1997) 1204–1206; doi:10.1107/S0108270197005209

data_2006472
_publ_section_title
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 Bis(triphenylphosphine sulfide-<i>S</i>)gold(I) Difluorophosphate(V)
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1204
_journal_page_last               1206
_journal_paper_doi               10.1107/S0108270197005209
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Au (C18 H15 P S)2] (F2 P O2)'
_chemical_formula_moiety         'C36 H30 Au P2 S2 1+, F2 O2 P1 1-'
_chemical_formula_structural     '((C18 H15 P1 S1)2 Au) (F2 O2 P1)'
_chemical_formula_sum            'C36 H30 Au F2 O2 P3 S2'
_chemical_formula_weight         886.60
_chemical_name_systematic
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bis(triphenylphosphinesulfide-S)gold(I) difluorophosphate(V)
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_chemical_temperature_decomposition 426(3)
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.847(3)
_cell_length_b                   9.232(2)
_cell_length_c                   14.681(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      7.7
_cell_volume                     1779.0(7)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        P3
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3071
_diffrn_reflns_theta_max         19.05
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        -0.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type
'empirical, via \y scans (SHELXTL; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      1.690(10)
_exptl_crystal_density_method    'suspension in CCl~4~/CH~2~I~2~'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.890
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.912
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_hydrogen_treatment    'H atoms riding: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.913
_refine_ls_restrained_S_obs      1.026
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_obs          .0496
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1164
_refine_ls_wR_factor_obs         .1095
_reflns_number_observed          2122
_reflns_number_total             2939
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1269.cif
_cod_data_source_block           ausp
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '423 - 428, decomposed'. The value was changed to '426(3)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '423 - 428, decomposed'. The value was changed to '426(3)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2006472