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_7132360
_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 O3 P Sb'
_chemical_formula_sum            'C61 H68 O3 P Sb'
_chemical_formula_weight         1001.87
_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             2022-08-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-03 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.680(2)
_cell_angle_beta                 101.133(2)
_cell_angle_gamma                96.861(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5770(6)
_cell_length_b                   15.3832(9)
_cell_length_c                   16.6017(9)
_cell_measurement_reflns_used    9677
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      29.580
_cell_measurement_theta_min      2.241
_cell_volume                     2627.6(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0480
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            115494
_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         29.130
_diffrn_reflns_theta_min         2.122
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.9351.
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    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         14122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0237P)^2^+1.9045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12511
_reflns_number_total             14122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04942f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7132357--7132360.cif.'
_cod_database_code               7132360
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.893
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C29(H29), C8(H8), C3(H3), C27(H27), C43(H43), C47(H47), C6(H6),
 C48(H48), C45(H45), C39(H39), C49(H49), C57(H57), C61(H61), C46(H46), C55(H55),
  C42(H42), C41(H41), C51(H51), C60(H60), C58(H58), C59(H59), C53(H53),
 C40(H40), C54(H54), C52(H52)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C), C22(H22A,H22B,H22C), C37(H37A,H37B,H37C), C23(H23A,H23B,H23C),
 C33(H33A,H33B,H33C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              41011
_shelx_hkl_checksum              76139
_olex2_submission_special_instructions 'No special instructions were received'