Structural, Dynamic, and Theoretical Studies of [AunPt2(PPh3)4(μ-S)2-n(μ3-S)nL][PF6] [n = 1, L = PPh3; n = 2, L = Ph2PCH2PPh2, (C5H4PPh2)2Fe]
Zhaohui Li; Zhi-Heng Loh; K. F. Mok; T. S. Andy Hor; Inorganic Chemistry 39 (2000) 5299–5305; doi:10.1021/ic991416k

data_4321580
_publ_section_title
;
 Structural, Dynamic, and Theoretical Studies of
 [AunPt2(PPh3)4(\m-S)2-n(\m3-S)nL][PF6] [n = 1, L = PPh3; n = 2, L =
 Ph2PCH2PPh2, (C5H4PPh2)2Fe]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5299
_journal_page_last               5305
_journal_paper_doi               10.1021/ic991416k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C106.5 H89 Au2 Cl F12 Fe P8 Pt2 S2'
_chemical_formula_weight         2784.07
_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                 113.786(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8668(2)
_cell_length_b                   51.7754(4)
_cell_length_c                   15.9660(2)
_cell_measurement_temperature    293(2)
_cell_volume                     10489.3(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57058
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    5.835
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Crystal fragment in capillary'
_exptl_crystal_F_000             5380
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         21345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+85.8142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                16925
_reflns_number_total             21345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991416k_4.cif
_cod_data_source_block           complex4
_cod_original_formula_sum        'C106.50 H89 Au2 Cl F12 Fe P8 Pt2 S2'
_cod_database_code               4321580