Synthesis, characterisation, and oxygen atom transfer reactions involving the first gold(I)-alkylperoxo complexes
Alba Collado; Adrian Gomez-Suarez; Yoshihiro Oonishi; Alexandra M. Z. Slawin; Steven P. Nolan; Chem.Commun. 49 (2013) 10745–; doi:10.1039/c3cc47030j

data_7110018
_publ_section_title
;
 Synthesis, characterisation, and oxygen atom transfer reactions involving
 the first gold(I)-alkylperoxo complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              10745
_journal_paper_doi               10.1039/c3cc47030j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C31 H49 Au N2 O3'
_chemical_formula_sum            'C31 H49 Au N2 O3'
_chemical_formula_weight         694.71
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000(19)
_cell_formula_units_Z            18
_cell_length_a                   31.468(6)
_cell_length_b                   31.468(9)
_cell_length_c                   22.212(5)
_cell_measurement_reflns_used    5802
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      4.68
_cell_volume                     19048(9)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.828
_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  0.1145
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29314
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.798
_diffrn_reflns_theta_min         4.671
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.511
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6336.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         5.600
_refine_diff_density_min         -2.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+1606.4329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2501
_reflns_number_gt                4472
_reflns_number_total             8293
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc47030j.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               7110018