σ-π-Diauration as an alternative binding mode for digold intermediates in gold(i) catalysis.
Weber, Dieter; Gagné, Michel R; Chemical science (Royal Society of Chemistry : 2010) 47 (2013) 335–338; doi:10.1039/C2SC21281A

data_1514829
_publ_section_title
;
 \s-\p-Diauration as an alternative binding mode for digold intermediates
 in gold(i) catalysis.
;
_journal_issue                   1
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              335
_journal_page_last               338
_journal_paper_doi               10.1039/C2SC21281A
_journal_volume                  47
_journal_year                    2013
_chemical_formula_moiety         'C60 H63 Au2 O6 P2, C2 F6 N O4 S2, C H2 Cl2'
_chemical_formula_sum            'C63 H65 Au2 Cl2 F6 N O10 P2 S2'
_chemical_formula_weight         1701.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2011-08-29
_audit_creation_method
;
Olex2 1.1
(compiled Aug 12 2011 21:51:53, GUI svn.r3809)
;
_cell_angle_alpha                101.1780(10)
_cell_angle_beta                 99.8060(10)
_cell_angle_gamma                113.1430(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9063(2)
_cell_length_b                   14.0711(2)
_cell_length_c                   20.7385(4)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.45
_cell_measurement_theta_min      3.57
_cell_volume                     3268.15(10)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48793
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         69.89
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.764
_exptl_absorpt_correction_T_max  0.4496
_exptl_absorpt_correction_T_min  0.1920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
"SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0771 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.4270.
The \l/2 correction factor is 0.00.
{Info from C:\structures\UNC\gagne\x1108027\x1108027a.abs}
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         11834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+2.6484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                11008
_reflns_number_total             11834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21281a.txt
_cod_data_source_block           x1108027
_cod_original_cell_volume        3268.14(9)
_cod_database_code               1514829