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_1568007
_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         'C38 H29 Au Cl N P, C H2 Cl2, B F4'
_chemical_formula_sum            'C39 H31 Au B Cl3 F4 N P'
_chemical_formula_weight         934.74
_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   mixed
_audit_creation_date             2022-02-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                86.86(3)
_cell_angle_beta                 86.71(3)
_cell_angle_gamma                79.67(3)
_cell_formula_units_Z            2
_cell_length_a                   10.796(2)
_cell_length_b                   12.644(3)
_cell_length_c                   12.984(3)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.23
_cell_volume                     1739.0(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0582
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    4.559
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 57616 reflections, Rint = 0.0673
 (31718 with I > 3sig(I), Rint = 0.0547)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.169
_refine_diff_density_min         -2.238
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0214P)^2^+5.4042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7924
_reflns_number_total             9744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05574k2.cif
_cod_data_source_block           wcl_3abf4_20211214_0m_4_a
_cod_depositor_comments
'Adding full bibliography for 1568005--1568011.cif.'
_cod_original_cell_volume        1739.0(6)
_cod_database_code               1568007
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.791
_shelx_estimated_absorpt_t_min   0.442
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.022) H2(0.023) H3(0.026) H4(0.023) H5(0.027) H6(0.032)
 H7(0.03) H8(0.024) H14A(0.032) H14B(0.032) H14C(0.032) H16(0.023) H17(0.025)
 H20(0.025) H21(0.022) H28(0.024) H29(0.029) H30(0.03) H31(0.029) H32(0.025)
 H34(0.024) H35(0.029) H36(0.028) H37(0.025) H38(0.021) H39A(0.053) H39B(0.053)
 Fixed X: H1(0.609472) H2(0.602483) H3(0.433336) H4(0.281821) H5(0.136613)
 H6(0.169141) H7(0.33948) H8(0.466733) H14A(0.15059) H14B(0.089617)
 H14C(0.185889) H16(0.669281) H17(0.864294) H20(0.643768) H21(0.439592)
 H28(0.111564) H29(0.057577) H30(0.182719) H31(0.359889) H32(0.416582)
 H34(0.189827) H35(0.087979) H36(0.063859) H37(0.145655) H38(0.24606)
 H39A(0.22261) H39B(0.295202)
 Fixed Y: H1(-0.033028) H2(-0.211451) H3(-0.257162) H4(-0.128097) H5(0.245924)
 H6(0.421716) H7(0.471318) H8(0.349443) H14A(-0.018052) H14B(0.106814)
 H14C(0.052487) H16(0.181225) H17(0.190827) H20(0.166958) H21(0.164336)
 H28(0.305402) H29(0.481366) H30(0.607669) H31(0.56052) H32(0.384489)
 H34(0.369447) H35(0.378272) H36(0.221304) H37(0.053161) H38(0.045072)
 H39A(0.504921) H39B(0.60418)
 Fixed Z: H1(0.247967) H2(0.287363) H3(0.392899) H4(0.465717) H5(0.549148)
 H6(0.538608) H7(0.437183) H8(0.335568) H14A(0.508336) H14B(0.512374)
 H14C(0.597321) H16(0.374567) H17(0.287808) H20(-0.152521) H21(-0.080777)
 H28(0.242712) H29(0.296856) H30(0.243375) H31(0.132886) H32(0.077847) H34(-
 0.033553) H35(-0.188417) H36(-0.265231) H37(-0.187957) H38(-0.031662)
 H39A(0.732848) H39B(0.709589)
;
_shelx_res_checksum              99867
_shelx_hkl_checksum              36774
_olex2_submission_special_instructions 'No special instructions were received'