Deactivation of gold(I) catalysts in the presence of thiols and amines–characterisation and catalysis.
Young, Paul C.; Green, Samantha L. J.; Rosair, Georgina M.; Lee, Ai-Lan; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9645–9653; doi:10.1039/c3dt50653c

data_7023084
_publ_section_title
;
 Deactivation of gold(I) catalysts in the presence of thiols and
 amines--characterisation and catalysis.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9645
_journal_page_last               9653
_journal_paper_doi               10.1039/c3dt50653c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C24 H38 Au N P, F6 Sb'
_chemical_formula_sum            'C24 H38 Au F6 N P Sb'
_chemical_formula_weight         804.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2012-08-22
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.499(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6009(4)
_cell_length_b                   17.7750(9)
_cell_length_c                   20.5702(10)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.79
_cell_measurement_theta_min      2.50
_cell_volume                     2748.6(2)
_computing_cell_refinement       'Bruker SAINT (Bruker 2011)'
_computing_data_collection       'Bruker APEX2 (Bruker 2011)'
_computing_data_reduction        'Bruker SAINT (Bruker 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82430
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.19
_diffrn_reflns_theta_min         1.52
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.426
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0904 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.7417.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         11854
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+4.2216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                9108
_reflns_number_total             11854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50653c.txt
_cod_data_source_block           4371
_cod_database_code               7023084