Isolation of a Lewis acid-base stabilized stannanone.
Jörges, Mike; Knyszek, Daniel; Kumar, Manoj; Swamy, Varre S. V. S. N.; Gessner, Viktoria H.; Chemical science 16 (2025) 21087–21093; doi:10.1039/d5sc06549f

data_1576007
_publ_section_title
;
 Isolation of a Lewis acid-base stabilized stannanone.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              21087
_journal_page_last               21093
_journal_paper_doi               10.1039/d5sc06549f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C60 H60 Cl N2 P4 S2 Sn, B F4, C H2 Cl2'
_chemical_formula_sum            'C61 H62 B Cl3 F4 N2 P4 S2 Sn'
_chemical_formula_weight         1322.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-24
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-18 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.76730(10)
_cell_length_b                   15.74790(10)
_cell_length_c                   19.82460(10)
_cell_measurement_reflns_used    66925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.6750
_cell_measurement_theta_min      3.5190
_cell_volume                     6168.71(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G.M. Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_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     93.00 178.00   0.50    0.30    --  105.91  45.00  90.00  170
  2  \w    103.00 155.00   0.50    0.30    --  105.91 125.00  60.00  104
  3  \w    102.00 150.00   0.50    0.30    --  105.91  83.00 -57.00   96
  4  \w     98.00 164.00   0.50    0.30    --  105.91  15.00 -90.00  132
  5  \w     96.00 173.00   0.50    0.30    --  105.91  15.00-120.00  154
  6  \w    -21.00  28.00   0.50    0.10    --  -47.28  19.00-150.00   98
  7  \w    -47.00 -22.00   0.50    0.30    --  -91.75  45.00-120.00   50
  8  \w    -48.00 -23.00   0.50    0.30    --  -91.75  45.00-150.00   50
  9  \w    -47.00 -21.00   0.50    0.30    --  -91.75  45.00 -90.00   52
 10  \w    -58.00 -32.00   0.50    0.30    --  -91.75  61.00 -60.00   52
 11  \w    -21.00  15.00   0.50    0.10    --  -47.28  19.00 -90.00   72
 12  \w    -68.00 -19.00   0.50    0.30    --  -91.75  61.00   0.00   98
 13  \w    -67.00 -22.00   0.50    0.30    --  -91.75  61.00 150.00   90
 14  \w    -47.00 -21.00   0.50    0.30    --  -91.75  45.00 150.00   52
 15  \w   -160.00-103.00   0.50    0.30    --  -91.75 -45.00  30.00  114
 16  \w   -107.00 -74.00   0.50    0.10    --  -47.28-125.00 -30.00   66
 17  \w   -119.00 -77.00   0.50    0.10    --  -47.28-125.00 -60.00   84
 18  \w   -119.00 -78.00   0.50    0.10    --  -47.28-125.00-120.00   82
 19  \w   -147.00 -84.00   0.50    0.30    --  -91.75 -94.00-120.00  126
 20  \w   -140.00 -86.00   0.50    0.30    --  -91.75 -83.00-178.00  108
 21  \w    -92.00 -67.00   0.50    0.30    --  -91.75  83.00 -57.00   50
 22  \w    -72.00  22.00   0.50    0.10    --  -47.28  83.00 -57.00  188
 23  \w    -16.00  29.00   0.50    0.10    --   47.28 -19.00-150.00   90
 24  \w    -19.00   7.00   0.50    0.10    --   47.28 -57.00-150.00   52
 25  \w     19.00  45.00   0.50    0.10    --   47.28 -57.00-150.00   52
 26  \w    -17.00  38.00   0.50    0.10    --   47.28 -38.00 -60.00  110
 27  \w     36.00  61.00   0.50    0.30    --  105.91 -61.00  30.00   50
 28  \w     36.00  64.00   0.50    0.10    --   47.28-125.00 120.00   56
 29  \w     36.00 111.00   0.50    0.30    --  105.91-125.00  90.00  150
 30  \w     36.00 112.00   0.50    0.30    --  105.91-125.00  60.00  152
 31  \w     80.00 106.00   0.50    0.30    --  105.91 -98.00 135.62   52
 32  \w     43.00  69.00   0.50    0.30    --  105.91 -98.00 135.62   52
 33  \w     73.00  99.00   0.50    0.30    --  105.91 -94.00 120.00   52
 34  \w     36.00  79.00   0.50    0.30    --  105.91 -94.00   0.00   86
 35  \w     63.00 111.00   0.50    0.30    --  105.91-125.00 -90.00   96
 36  \w     82.00 107.00   0.50    0.30    --  105.91-125.00-150.00   50
 37  \w     39.00  65.00   0.50    0.30    --  105.91-125.00-150.00   52
 38  \w     34.00 104.00   0.50    0.30    --  105.91 -94.00 -90.00  140
 39  \w     80.00 105.00   0.50    0.30    --  105.91 -94.00 -60.00   50
 40  \w     44.00  75.00   0.50    0.30    --  105.91 -94.00-180.00   62
 41  \w     80.00 106.00   0.50    0.30    --  105.91 -94.00-180.00   52
 42  \w     -1.00  48.00   0.50    0.10    --   47.28 -83.00-178.00   98
 43  \w     53.00 110.00   0.50    0.30    --  105.91 -83.00-178.00  114
 44  \w     38.00 100.00   0.50    0.30    --  105.91 -94.00 -30.00  124
 45  \w     34.00  61.00   0.50    0.30    --  105.91 -94.00 120.00   54
 46  \w     74.00 106.00   0.50    0.30    --  105.91 -94.00  60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0719869000
_diffrn_orient_matrix_UB_12      0.0015150000
_diffrn_orient_matrix_UB_13      -0.0318859000
_diffrn_orient_matrix_UB_21      0.0261347000
_diffrn_orient_matrix_UB_22      0.0510553000
_diffrn_orient_matrix_UB_23      -0.0602170000
_diffrn_orient_matrix_UB_31      0.0146410000
_diffrn_orient_matrix_UB_32      -0.0833971000
_diffrn_orient_matrix_UB_33      -0.0374702000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            86526
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.757
_diffrn_reflns_theta_min         3.585
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.884
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12728
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0496P)^2^+15.3757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12367
_reflns_number_total             12728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06549f2.cif
_cod_data_source_block           MJ-071_a_sq
_cod_depositor_comments
'Adding full bibliography for 1576005--1576010.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576007
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.229
_shelx_estimated_absorpt_t_max   0.315
_cell_oxdiff_length_a            19.7662(2)
_cell_oxdiff_length_b            15.75284(11)
_cell_oxdiff_length_c            19.81947(12)
_cell_oxdiff_angle_alpha         90.0155(5)
_cell_oxdiff_angle_beta          91.6357(7)
_cell_oxdiff_angle_gamma         90.0313(7)
_cell_oxdiff_volume              6168.73(8)
_cell_oxdiff_measurement_reflns_used 66926
_oxdiff_exptl_absorpt_empirical_full_min 0.748
_oxdiff_exptl_absorpt_empirical_full_max 2.584
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
017a8dd0c6e2b9223645a4e861e13c3eac039985875
;
_diffrn_oxdiff_digest_hkl
;
01ca5426a55f7dc61ae8fa0ab21be77915c7e1
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         C62H62P4S2N2ClSn
_shelx_res_checksum              67126
_shelx_fab_checksum              58013