A geminal antimony(iii)/phosphorus(iii) frustrated Lewis pair.
Krieft, Jonas; Trapp, Pia C.; Vishnevskiy, Yury V.; Neumann, Beate; Stammler, Hans-Georg; Lamm, Jan-Hendrik; Mitzel, Norbert W.; Chemical science 15 (2024) 12118–12125; doi:10.1039/d4sc02785j

data_1572022
_publ_section_title
;
 A geminal antimony(iii)/phosphorus(iii) frustrated Lewis pair.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              12118
_journal_page_last               12125
_journal_paper_doi               10.1039/d4sc02785j
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H40 Au F20 P2 Sb2, C F3 O3 S'
_chemical_formula_sum            'C27 H40 Au F23 O3 P2 S Sb2'
_chemical_formula_weight         1384.080
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-31
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.08.08 svn.r17d2718d for OlexSys, GUI svn.r6815)
;
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7280(2)
_cell_length_b                   18.5033(3)
_cell_length_c                   19.9201(3)
_cell_measurement_reflns_used    71205
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      38.7600
_cell_measurement_theta_min      3.4960
_cell_volume                     4322.80(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9840
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -108.00  -6.00   1.00   32.00    --  -31.76 -24.00 122.00  102
  2  \w    -53.00  45.00   1.00   32.00    --  -31.76  24.00 -72.00   98
  3  \w      2.00 100.00   1.00   32.00    --   32.39  24.00 -72.00   98
  4  \w    -34.00  40.00   1.00   32.00    --   32.39 -24.00 122.00   74
  5  \w   -102.00 -75.00   1.00   32.00    --  -31.76 149.00 -30.13   27
  6  \w    -40.00  -1.00   1.00   32.00    --  -31.76 -76.00-121.80   39
  7  \w    -70.00 -22.00   1.00   32.00    --  -31.76 149.00 -30.13   48
  8  \w    -42.00   0.00   1.00   32.00    --  -31.76 -81.00  43.78   42
  9  \w   -119.00 -50.00   1.00   32.00    --  -31.76-178.00   0.00   69
 10  \w    -99.00  -6.00   1.00   32.00    --  -31.76 -57.00  90.00   93
 11  \w      7.00  88.00   1.00   32.00    --   32.39-127.00  24.26   81
 12  \w      7.00 100.00   1.00   32.00    --   32.39  57.00 -60.00   93
 13  \w     10.00 103.00   1.00   32.00    --   32.39  38.00  60.00   93
 14  \w     -6.00  20.00   1.00   32.00    --   32.39  95.00  19.12   26
 15  \w     -5.00  22.00   1.00   32.00    --   32.39  93.00-122.25   27
 16  \w     47.00  92.00   1.00   32.00    --   32.39-134.00 -76.76   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0563927000
_diffrn_orient_matrix_UB_12      -0.0083431000
_diffrn_orient_matrix_UB_13      0.0102373000
_diffrn_orient_matrix_UB_21      0.0159902000
_diffrn_orient_matrix_UB_22      -0.0366232000
_diffrn_orient_matrix_UB_23      0.0047989000
_diffrn_orient_matrix_UB_31      0.0148430000
_diffrn_orient_matrix_UB_32      0.0077375000
_diffrn_orient_matrix_UB_33      0.0337551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9840
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            200413
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9750
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         39.08
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.877
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2633.473
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.5737
_refine_diff_density_min         -1.2404
_refine_diff_density_rms         0.1664
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.0142(8)
_refine_ls_d_res_high            0.5637
_refine_ls_d_res_low             6.2498
_refine_ls_goodness_of_fit_ref   1.0693
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     652
_refine_ls_number_reflns         24648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0693
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+3.2834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.964
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              32
_reflns_limit_k_min              -32
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                22719
_reflns_number_total             24648
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4sc02785j2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 1572016--1572022.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1572022
_chemical_oxdiff_formula         C27H40AuF23O3P2SSb2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
;
_olex2_date_sample_data_collection 2023-08-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.828