Bis[μ-1,2-bis(diphenylphosphino)ethane-κ^2^<i>P</i>:<i>P</i>']digold(I)(<i>Au</i>—<i>Au</i>) bis(trifluoromethanesulfonate) acetonitrile disolvate
Strasser, Christoph E.; Cronje, Stephanie; Raubenheimer, Helgard G.; Acta Crystallographica Section E 65 (2009) m914–; doi:10.1107/S1600536809025513

data_2222754
_publ_section_title
;Bis[\m-1,2-bis(diphenylphosphino)ethane-\k^2^<i>P</i>:<i>P</i>']digold(I)(<i>Au</i>---<i>Au</i>)
 bis(trifluoromethanesulfonate) acetonitrile disolvate
;
_journal_coeditor_code           IM2111
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m914
_journal_paper_doi               10.1107/S1600536809025513
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Au2 (C26 H24 P2)2] (C F3 S O3)2, 2C2 H3 N'
_chemical_formula_moiety         'C52 H48 Au2 P4 2+, 2(C F3 O3 S -), 2(C2 H3 N)'
_chemical_formula_sum            'C58 H54 Au2 F6 N2 O6 P4 S2'
_chemical_formula_weight         1571.0
_chemical_melting_point          528
_chemical_name_common
'Bis(\m-dppe)digold(I) triflate bis(acetonitrile) solvate'
_chemical_name_systematic
;
Bis[\m-1,2-bis(diphenylphosphino)ethane-
\k^2^<i>P</i>:<i>P</i>']digold(I)(<i>Au</i>---<i>Au</i>)
bis(trifluoromethanesulfonate) acetonitrile disolvate
;
_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                 113.0110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7888(9)
_cell_length_b                   36.998(3)
_cell_length_c                   14.3770(10)
_cell_measurement_reflns_used    6846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.066
_cell_measurement_theta_min      2.201
_cell_volume                     5771.7(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36089
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.333
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.345
_refine_diff_density_min         -0.749
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         13385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                10742
_reflns_number_total             13385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2111.cif
_cod_data_source_block           I
_cod_original_cell_volume        5771.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222754
_cod_database_fobs_code          2222754