Syntheses, X-ray Crystal Structures, and Solution Behavior of Cationic, Two-Coordinate Gold(I) η2-Diene Complexes
Brooner, Rachel E. M.; Widenhoefer, Ross A.; Organometallics 30 (2011) 3182–; doi:10.1021/om200291s

data_4064714
_publ_section_title
;
 Syntheses, X-ray Crystal Structures, and Solution Behavior of Cationic,
 Two-Coordinate Gold(I) \h2-Diene Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3182
_journal_paper_doi               10.1021/om200291s
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C26 H37 Au F6 P Sb'
_chemical_formula_weight         813.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7007(4)
_cell_length_b                   11.9861(4)
_cell_length_c                   18.9847(6)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.34
_cell_volume                     2890.08(16)
_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    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.928
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            98369
_diffrn_reflns_theta_full        34.84
_diffrn_reflns_theta_max         36.29
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    6.112
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_correction_T_min  0.2483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.857
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         12497
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                9345
_reflns_number_total             12497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200291s_si_002.cif
_cod_data_source_block           x11013
_cod_database_code               4064714