Synthesis ofN-Heterocyclic Carbene Gold Complexes Using Solution-Phase and Solid-State Protocols
Egbert, Jonathan D.; Slawin, Alexandra M. Z.; Nolan, Steven P.; Organometallics 32 (2013) 2271–; doi:10.1021/om301187a

data_4080399
_publ_section_title
;
 Synthesis ofN-Heterocyclic Carbene Gold Complexes Using Solution-Phase
 and Solid-State Protocols
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2271
_journal_paper_doi               10.1021/om301187a
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C33 H36 Au F5 N2 O'
_chemical_formula_sum            'C33 H36 Au F5 N2 O'
_chemical_formula_weight         768.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                95.694(7)
_cell_angle_beta                 96.600(6)
_cell_angle_gamma                107.189(10)
_cell_formula_units_Z            2
_cell_length_a                   10.840(5)
_cell_length_b                   11.003(4)
_cell_length_c                   13.958(5)
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_volume                     1564.3(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.777
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.650
_refine_diff_density_min         -4.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     24
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1536P)^2^+9.4592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2495
_reflns_number_gt                4564
_reflns_number_total             5424
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om301187a_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        1564.3(10)
_cod_database_code               4080399