Bis(1,1,2,2-tetramethyldiphosphane-1,2-dithione-κ^2^<i>S</i>,<i>S</i>')gold(I) trifluoromethanesulfonate
Strasser, Christoph E.; Cronje, Stephanie; Raubenheimer, Helgard G.; Acta Crystallographica Section E 66 (2010) m1026–; doi:10.1107/S1600536810029326

data_2226843
_publ_section_title
;
 Bis(1,1,2,2-tetramethyldiphosphane-1,2-dithione-\k^2^<i>S</i>,<i>S</i>')gold(I)
 trifluoromethanesulfonate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1026
_journal_paper_doi               10.1107/S1600536810029326
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Au (C4 H12 P2 S2)2] (C F3 O3 S)'
_chemical_formula_moiety         'C8 H24 Au P4 S4, C F3 O3 S'
_chemical_formula_sum            'C9 H24 Au F3 O3 P4 S5'
_chemical_formula_weight         718.43
_chemical_melting_point          458
_chemical_name_common
'Bis(tetramethyldiphosphine disulfide)gold(I) triflate'
_chemical_name_systematic
;
Bis(1,1,2,2-tetramethyldiphosphane-1,2-dithione-\k^2^<i>S</i>,<i>S</i>')gold(I)
trifluoromethanesulfonate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0115(10)
_cell_length_b                   12.6797(10)
_cell_length_c                   14.2892(11)
_cell_measurement_reflns_used    7735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.410
_cell_measurement_theta_min      2.646
_cell_volume                     2357.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       \w-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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13530
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.986
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                4513
_reflns_number_total             4790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2589.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226843
_cod_database_fobs_code          2226843