Gold(I) organosulfinate and organosulfonate complexes
Römbke, Patric; Schier, Annette; Schmidbaur, Hubert; Journal of the Chemical Society, Dalton Transactions  (2001) 2482–; doi:10.1039/b104001b

data_7702628
_publ_section_title
;
 Gold(I) organosulfinate and organosulfonate complexes
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2482
_journal_paper_doi               10.1039/b104001b
_journal_year                    2001
_chemical_formula_sum            'C51 H46 Au2 Cl2 O4 P2 S2'
_chemical_formula_weight         1313.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.213(1)
_cell_angle_beta                 91.173(1)
_cell_angle_gamma                101.733(1)
_cell_formula_units_Z            2
_cell_length_a                   12.4984(2)
_cell_length_b                   13.1225(3)
_cell_length_c                   15.9587(3)
_cell_measurement_temperature    143(2)
_cell_volume                     2562.08(9)
_computing_cell_refinement       'SCALEPACK (Nonius)'
_computing_data_collection       'XPRESS (Nonius)'
_computing_data_reduction        'DENZO (NONIUS)'
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Nonius DIP 2020'
_diffrn_measurement_method       'phi rotation'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37101
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    6.010
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.2275
_exptl_absorpt_correction_type   'DELABS (Platon)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0000P)^2^+6.7402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                9046
_reflns_number_total             9698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104001b.txt
_cod_data_source_block           pat2_(Compound_6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702628