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_7132358
_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         'C47 H48 Au Cl O P Sb'
_chemical_formula_sum            'C47 H48 Au Cl O P Sb'
_chemical_formula_weight         1013.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-10
_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                90
_cell_angle_beta                 107.186(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3843(11)
_cell_length_b                   10.5399(7)
_cell_length_c                   24.0882(15)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      29.407
_cell_measurement_theta_min      2.288
_cell_volume                     4216.6(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            131675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.770
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  0.5640
_exptl_absorpt_correction_T_min  0.4157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0859 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.7371.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         11353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0115P)^2^+6.5894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9032
_reflns_number_total             11353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04942f2.cif
_cod_data_source_block           2_AuCl
_cod_depositor_comments
'Adding full bibliography for 7132357--7132360.cif.'
_cod_database_code               7132358
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.532
_shelx_estimated_absorpt_t_min   0.408
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C39(H39), C41(H41), C47(H47), C6(H6), C38(H38), C46(H46), C40(H40),
 C25(H25), C43(H43), C3(H3), C26(H26), C1(H1), C29(H29), C8(H8), C27(H27),
 C35(H35), C28(H28), C45(H45), C44(H44), C34(H34), C32(H32), C31(H31), C33(H33)
1.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C21(H21A,H21B,
 H21C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C19(H19A,
 H19B,H19C)
;
_shelx_res_checksum              66487
_shelx_hkl_checksum              45502
_olex2_submission_special_instructions 'No special instructions were received'