Placing gold on a π±surface: ligand design and impact on reactivity
Liu, Wei-Chun; Gabbaï, François P.; Chemical Science 14 (2023) 277–283; doi:10.1039/D2SC05574K

data_1568008
_publ_section_title
;
 Placing gold on a \p+-surface: ligand design and impact on reactivity
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              277
_journal_page_last               283
_journal_paper_doi               10.1039/D2SC05574K
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C31 H22 Au Cl O P, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C34 H25 Au Cl F3 N O4 P S'
_chemical_formula_weight         863.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-07-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                80.962(2)
_cell_angle_beta                 75.2940(10)
_cell_angle_gamma                80.841(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7300(5)
_cell_length_b                   13.2735(7)
_cell_length_c                   14.5419(8)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.52
_cell_volume                     1597.04(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42041
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         2.267
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.863
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0437 after correction.
The Ratio of minimum to maximum transmission is 0.6710.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.158
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+1.6950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7867
_reflns_number_total             8221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05574k2.cif
_cod_data_source_block           wcl_220706_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1568005--1568011.cif.'
_cod_database_code               1568008
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.514
_shelx_estimated_absorpt_t_min   0.368
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F3')=1-FVAR(1)
 Sof(F3)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_shelx_res_checksum              28480
_shelx_hkl_checksum              26857
_olex2_submission_special_instructions 'No special instructions were received'