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_1568011
_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
'2(C37 H26 Au Cl O P), C H2 Cl2, 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C77 H56 Au2 Cl4 F6 O9 P2 S2'
_chemical_formula_weight         1901.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-02-11
_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                90
_cell_angle_beta                 113.066(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.863(4)
_cell_length_b                   9.1593(11)
_cell_length_c                   25.398(4)
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.33
_cell_volume                     6819.6(16)
_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    'olex2.solve 1.3 (Bourhis et al., 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  0.0945
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            92047
_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         30.042
_diffrn_reflns_theta_min         2.330
_exptl_absorpt_coefficient_mu    4.641
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.7091.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.613
_refine_diff_density_min         -2.447
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9982
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+48.6787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7404
_reflns_number_total             9982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05574k2.cif
_cod_data_source_block           wc_0123_1_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1568005--1568011.cif.'
_cod_original_cell_volume        6819.5(16)
_cod_database_code               1568011
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.829
_shelx_estimated_absorpt_t_min   0.627
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H5A-H5B
 1.73 with sigma of 0.02
 C39-Cl2 \\sim C39-Cl3
 with sigma of 0.02
 O5-H5A \\sim O5-H5B
 with sigma of 0.02
3. Others
 Fixed Sof: Cl2(0.5) Cl3(0.5) O5(0.5) H5A(0.5) H5B(0.5) C39(0.5) H39A(0.5)
 H39B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
4.b 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), C19(H19), C20(H20), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_shelx_res_checksum              97097
_shelx_hkl_checksum              86495
_olex2_submission_special_instructions 'No special instructions were received'