Some Singular Features of Gold Catalysis: Protection of Gold(I) Catalysts by Substoichiometric Agents and Associated Phenomena
Bartolomé, Camino; Ramiro, Zoraida; Peñas-Defrutos, Marconi N.; Espinet, Pablo; ACS Catalysis 6 (2016) 6537–; doi:10.1021/acscatal.6b01825

data_4513942
_publ_section_title
;
 Some Singular Features of Gold Catalysis: Protection of Gold(I) Catalysts
 by Substoichiometric Agents and Associated Phenomena
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              6537
_journal_paper_doi               10.1021/acscatal.6b01825
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C22 H32 Au N4, F6 Sb'
_chemical_formula_sum            'C22 H32 Au F6 N4 Sb'
_chemical_formula_weight         785.23
_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
_cell_angle_alpha                90
_cell_angle_beta                 103.893(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4122(4)
_cell_length_b                   11.7102(5)
_cell_length_c                   14.7141(6)
_cell_measurement_reflns_used    2680
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.1760
_cell_measurement_theta_min      3.0300
_cell_volume                     1407.06(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details
;
  1 omega    5.00   90.00   1.0000    5.9350
omega____ theta____ kappa____ phi______ frames
    -       11.9027   19.0000   90.0000 85

  2 omega   34.00   76.00   1.0000    5.9350
omega____ theta____ kappa____ phi______ frames
    -       -9.9495  179.0000   30.0000 42

  3 omega   55.00   89.00   1.0000    5.9350
omega____ theta____ kappa____ phi______ frames
    -       11.9027  179.0000  -60.0000 34

  4 omega  -28.00    1.00   1.0000    5.9350
omega____ theta____ kappa____ phi______ frames
    -       11.9027   19.0000   90.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0212589000
_diffrn_orient_matrix_UB_12      -0.0161664000
_diffrn_orient_matrix_UB_13      -0.0477908000
_diffrn_orient_matrix_UB_21      0.0260673000
_diffrn_orient_matrix_UB_22      -0.0566743000
_diffrn_orient_matrix_UB_23      0.0127026000
_diffrn_orient_matrix_UB_31      -0.0800697000
_diffrn_orient_matrix_UB_32      -0.0141834000
_diffrn_orient_matrix_UB_33      0.0039768000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.640
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.223
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2322
_exptl_crystal_size_mid          0.2264
_exptl_crystal_size_min          0.1215
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+1.2711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2242
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b01825_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments          'Adding full bibliography for 4513942.cif.'
_cod_original_cell_volume        1407.05(11)
_cod_database_code               4513942
_chemical_oxdiff_formula         'C11 H16 Au Cl3 N2'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C6(H6), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              14951
_shelx_hkl_checksum              35088
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'