Cationic Gold(I) π-Complexes of Terminal Alkynes and Their Conversion to Dinuclear σ,π-Acetylide Complexes
Brown, Timothy J.; Widenhoefer, Ross A.; Organometallics 30 (2011) 6003–; doi:10.1021/om200840g

data_4065483
_publ_section_title
;
 Cationic Gold(I) \p-Complexes of Terminal Alkynes and Their Conversion to
 Dinuclear \s,\p-Acetylide Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6003
_journal_paper_doi               10.1021/om200840g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C65 H83 Au2 Cl6 F6 N4 Sb'
_chemical_formula_weight         1762.74
_chemical_name_systematic
; 
 ? 
;
_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                 127.483(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.174(3)
_cell_length_b                   24.915(5)
_cell_length_c                   22.264(4)
_cell_measurement_reflns_used    8743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.71
_cell_volume                     7119(3)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    XS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.1253
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74489
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    4.769
_exptl_absorpt_correction_T_max  0.6470
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         12596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+1.9797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                9031
_reflns_number_total             12596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200840g_si_002.cif
_cod_data_source_block           md132
_cod_original_cell_volume        7119(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4065483