Insights into the mechanism for gold catalysis: behaviour of gold(I) amide complexes in solution.
Bobin, Mariusz; Day, Iain J.; Roe, Stephen M.; Viseux, Eddy M. E.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6592–6602; doi:10.1039/c3dt33039g

data_7022798
_publ_section_title
;
 Insights into the mechanism for gold catalysis: behaviour of gold(I)
 amide complexes in solution.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6592
_journal_page_last               6602
_journal_paper_doi               10.1039/c3dt33039g
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H42 Au2 F6 N4 O6 P2 S2, 5(C6H6)'
_chemical_formula_sum            'C72 H72 Au2 F6 N4 O6 P2 S2'
_chemical_formula_weight         1723.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-03-12T13:39:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.235(2)
_cell_angle_beta                 100.1060(10)
_cell_angle_gamma                112.490(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5355(3)
_cell_length_b                   11.8539(4)
_cell_length_c                   15.7927(5)
_cell_measurement_reflns_used    26016
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1772.35(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.856296E-1
_diffrn_orient_matrix_UB_12      0.90589E-2
_diffrn_orient_matrix_UB_13      -0.227607E-1
_diffrn_orient_matrix_UB_21      -0.556272E-1
_diffrn_orient_matrix_UB_22      -0.78691E-1
_diffrn_orient_matrix_UB_23      -0.415127E-1
_diffrn_orient_matrix_UB_31      -0.25865E-1
_diffrn_orient_matrix_UB_32      0.476162E-1
_diffrn_orient_matrix_UB_33      -0.44691E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25196
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.307
_exptl_absorpt_correction_T_max  0.6283
_exptl_absorpt_correction_T_min  0.4158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.94
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         14989
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+2.1148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                13710
_reflns_number_total             14989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33039g.txt
_cod_data_source_block           V05MB60d
_cod_database_code               7022798