Versatile Methods for Preparation of New Cyclometalated Gold(III) Complexes
Langseth, Eirin; Görbitz, Carl Henrik; Heyn, Richard H.; Tilset, Mats; Organometallics 31 (2012) 6567–; doi:10.1021/om300537a

data_4079162
_publ_section_title
;
 Versatile Methods for Preparation of New Cyclometalated Gold(III)
 Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              6567
_journal_paper_doi               10.1021/om300537a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C16 H10 Au F6 N O4'
_chemical_formula_sum            'C16 H10 Au F6 N O4'
_chemical_formula_weight         591.22
_chemical_name_systematic        Ditrifluoroacetategoldtolylpyridine
_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                 100.924(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.230(3)
_cell_length_b                   21.745(7)
_cell_length_c                   9.403(3)
_cell_measurement_reflns_used    8120
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.40
_cell_volume                     1652.3(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      106(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w 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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13129
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    8.994
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.274
_refine_diff_density_min         -3.087
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+6.9265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                3547
_reflns_number_total             3984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300537a_si_002.cif
_cod_data_source_block           el358
_cod_original_cell_volume        1652.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4079162