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_7110017
_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 H46 Au N2 O2.50'
_chemical_formula_sum            'C31 H46 Au N2 O2.5'
_chemical_formula_weight         683.68
_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                69.906(13)
_cell_angle_beta                 89.631(17)
_cell_angle_gamma                79.211(14)
_cell_formula_units_Z            4
_cell_length_a                   14.984(4)
_cell_length_b                   16.186(3)
_cell_length_c                   16.922(3)
_cell_measurement_reflns_used    11985
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.13
_cell_volume                     3778.7(15)
_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 0.971
_diffrn_measured_fraction_theta_max 0.967
_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  0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23985
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.948
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.400
_refine_diff_density_min         -2.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13375
_refine_ls_number_restraints     12
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0823P)^2^+66.7999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2537
_reflns_number_gt                9674
_reflns_number_total             13375
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc47030j.txt
_cod_data_source_block           3
_cod_original_cell_volume        3778.9(13)
_cod_original_formula_sum        'C31 H46 Au N2 O2.50'
_cod_database_code               7110017