Syntheses, X-ray Crystal Structures, and Solution Behavior of Monomeric, Cationic, Two-Coordinate Gold(I) π-Alkene Complexes
Timothy J. Brown; Marina G. Dickens; Ross A. Widenhoefer; Journal of the American Chemical Society 131 (2009) 6350–6351; doi:10.1021/ja9015827

data_4104348
_publ_contact_author_address
;Duke University
French Family Science Center
Durham, NC 27708-0346
;
_publ_contact_author_email       rwidenho@chem.duke.edu
_publ_contact_author_fax         919-660-1605
_publ_contact_author_name        'Ross A. Widenhoefer'
_publ_contact_author_phone       919-660-1533
_publ_section_title
;
 Syntheses, X-ray Crystal Structures, and Solution Behavior of Monomeric,
 Cationic, Two-Coordinate Gold(I) \p-Alkene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6350
_journal_page_last               6351
_journal_paper_doi               10.1021/ja9015827
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C34 H46 Au N2, F6 Sb'
_chemical_formula_sum            'C34 H46 Au F6 N2 Sb'
_chemical_formula_weight         915.44
_chemical_name_common            '(IPr)Au[eta2-C7H10]+ SbF6-'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                94.179(7)
_cell_angle_beta                 99.608(7)
_cell_angle_gamma                93.006(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0245(12)
_cell_length_b                   13.2478(18)
_cell_length_c                   14.6820(19)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.23
_cell_measurement_theta_min      2.68
_cell_volume                     1722.4(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex II 2.0 Rev.2 (Bruker, 2005)'
_computing_data_reduction        'SAINT 7.12A (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31769
_diffrn_reflns_theta_full        34.45
_diffrn_reflns_theta_max         34.45
_diffrn_reflns_theta_min         3.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.096
_exptl_absorpt_correction_T_max  0.4961
_exptl_absorpt_correction_T_min  0.4141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.504
_refine_diff_density_min         -4.414
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         13069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          14.793
_refine_ls_shift/su_mean         0.538
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                9648
_reflns_number_total             13069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9015827_si_001.cif
_cod_data_source_block           md88a
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4104348