Pnictogen bonding at the service of gold catalysis: the case of a phosphinostiborane gold complex.
Zhou, Benyu; Bedajna, Shantabh; Gabbaï, François P; Chemical communications (Cambridge, England) 60 (2023) 192–195; doi:10.1039/d3cc04942f

data_7132359
_publ_section_title
;
 Pnictogen bonding at the service of gold catalysis: the case of a
 phosphinostiborane gold complex.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              192
_journal_page_last               195
_journal_paper_doi               10.1039/d3cc04942f
_journal_volume                  60
_journal_year                    2023
_chemical_formula_moiety         'C61 H68 Au Cl O3 P Sb, C4 H10 O'
_chemical_formula_sum            'C65 H78 Au Cl O4 P Sb'
_chemical_formula_weight         1308.41
_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
_audit_creation_date             2023-06-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                77.272(3)
_cell_angle_beta                 80.912(3)
_cell_angle_gamma                86.225(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8607(12)
_cell_length_b                   14.1687(16)
_cell_length_c                   20.185(2)
_cell_measurement_reflns_used    9257
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      29.581
_cell_measurement_theta_min      2.288
_cell_volume                     2990.2(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            136697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.624
_diffrn_reflns_theta_min         1.981
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1042 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8157.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.088
_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     694
_refine_ls_number_reflns         16816
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+3.9214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15029
_reflns_number_total             16816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04942f2.cif
_cod_data_source_block           3_AuCl
_cod_depositor_comments
'Adding full bibliography for 7132357--7132360.cif.'
_cod_database_code               7132359
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.762
_shelx_estimated_absorpt_t_min   0.547
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C64 \\sim O4-C64A
 with sigma of 0.02
 C65-C64 \\sim C65A-C64A
 with sigma of 0.02
 O4-C65 \\sim O4-C65A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O4 \\sim C64A \\sim C65A: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
4. Others
 Sof(C64A)=Sof(H64C)=Sof(H64D)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(1)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C64A(H64C,H64D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
  C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
 C47(H47), C50(H50), C52(H52)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C65(H65A,H65B,H65C), C65A(H65D,H65E,H65F)
;
_shelx_res_checksum              43267
_shelx_hkl_checksum              75196
_olex2_submission_special_instructions 'No special instructions were received'