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_1576008
_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         'C31 H43 Cl3 P2 S Sn'
_chemical_formula_sum            'C31 H43 Cl3 P2 S Sn'
_chemical_formula_weight         734.69
_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             2023-07-13
_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                 124.943(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9416(3)
_cell_length_b                   20.0598(3)
_cell_length_c                   19.7546(5)
_cell_measurement_reflns_used    21402
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      75.2960
_cell_measurement_theta_min      3.4810
_cell_volume                     3229.4(2)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(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 0.999
_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    -79.00 -53.00   0.50    2.50    --  -47.28 136.00  19.00   52
  2  \w   -112.00 -77.00   0.50    2.50    --  -47.28-133.00 133.00   70
  3  \w    -87.00 -47.00   0.50    2.50    --  -47.28 133.00-158.00   80
  4  \w   -117.00 -92.00   0.50    2.50    --  -47.28-136.00 -44.00   50
  5  \w     42.00 100.00   0.50    2.50    --   47.28-136.00 -44.00  116
  6  \w     39.00  78.00   0.50    2.50    --   47.28-133.00 133.00   78
  7  \w    -66.00 -40.00   0.50   10.00    --  -91.75 133.00-158.00   52
  8  \w   -127.00-102.00   0.50   10.00    --  -91.75-136.00 -44.00   50
  9  \w   -115.00 -90.00   0.50   10.00    --  -91.75-133.00 133.00   50
 10  \w    -57.00 -32.00   0.50   10.00    --  -91.75 136.00  19.00   50
 11  \w     79.00 109.00   0.50   10.00    --  105.91-136.00 -44.00   60
 12  \w     78.00 114.00   0.50   10.00    --  105.91-133.00 133.00   72
 13  \w    109.00 139.00   0.50   10.00    --  105.91 133.00-158.00   60
 14  \w    102.00 134.00   0.50   10.00    --  105.91 136.00  19.00   64
 15  \w   -103.00 -76.00   0.50    2.50    --  -47.28 -38.00 150.00   54
 16  \w    -70.00 -43.00   0.50    2.50    --  -47.28 -38.00 150.00   54
 17  \w   -119.00 -42.00   0.50    2.50    --  -47.28 -77.00  30.00  154
 18  \w    -22.00  28.00   0.50    2.50    --  -47.28  19.00 -30.00  100
 19  \w   -113.00 -25.00   0.50    2.50    --  -47.28 -77.00  90.00  176
 20  \w   -160.00 -79.00   0.50   10.00    --  -91.75 -15.00-180.00  162
 21  \w    -48.00 -23.00   0.50   10.00    --  -91.75  45.00   0.00   50
 22  \w    -45.00 -20.00   0.50   10.00    --  -91.75  45.00  90.00   50
 23  \w    -46.00 -21.00   0.50   10.00    --  -91.75  45.00  60.00   50
 24  \w   -163.00 -89.00   0.50   10.00    --  -91.75 -45.00 120.00  148
 25  \w   -162.00 -79.00   0.50   10.00    --  -91.75 -45.00   0.00  166
 26  \w    -45.00 -19.00   0.50   10.00    --  -91.75 125.00 -30.00   52
 27  \w    -48.00 -22.00   0.50   10.00    --  -91.75  45.00 -30.00   52
 28  \w     37.00  98.00   0.50   10.00    --  105.91 -94.00 -60.00  122
 29  \w     35.00  61.00   0.50   10.00    --  105.91 -61.00   0.00   52
 30  \w     35.00  61.00   0.50   10.00    --  105.91 -94.00 -30.00   52
 31  \w     96.00 176.00   0.50   10.00    --  105.91  30.00 -90.00  160
 32  \w     38.00 106.00   0.50   10.00    --  105.91-103.00 134.21  136
 33  \w     81.00 110.00   0.50   10.00    --  105.91-125.00  90.00   58
 34  \w     80.00 106.00   0.50   10.00    --  105.91 -94.00 150.00   52
 35  \w     34.00  76.00   0.50   10.00    --  105.91-125.00  90.00   84
 36  \w     44.00 105.00   0.50   10.00    --  105.91 -94.00-120.00  122
 37  \w     36.00  62.00   0.50   10.00    --  105.91 -94.00 150.00   52
 38  \w    113.00 178.00   0.50   10.00    --  105.91  61.00   0.00  130
 39  \w    113.00 172.00   0.50   10.00    --  105.91  45.00 120.00  118
 40  \w     34.00  82.00   0.50   10.00    --  105.91 -77.00 150.00   96
 41  \w     40.00  69.00   0.50   10.00    --  105.91 -94.00-150.00   58
 42  \w     76.00 101.00   0.50   10.00    --  105.91 -94.00-150.00   50
 43  \w     33.00  72.00   0.50   10.00    --  105.91 -61.00  60.00   78
 44  \w     34.00  65.00   0.50   10.00    --  105.91 -94.00   0.00   62
 45  \w     78.00 105.00   0.50   10.00    --  105.91 -94.00   0.00   54
 46  \w     37.00  62.00   0.50   10.00    --  105.91 -61.00 -90.00   50
 47  \w     72.00 103.00   0.50   10.00    --  105.91 -94.00 -30.00   62
 48  \w     36.00  67.00   0.50   10.00    --  105.91 -61.00 150.00   62
;
_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      -0.0411010000
_diffrn_orient_matrix_UB_12      -0.0748244000
_diffrn_orient_matrix_UB_13      -0.0164822000
_diffrn_orient_matrix_UB_21      -0.1756024000
_diffrn_orient_matrix_UB_22      0.0173059000
_diffrn_orient_matrix_UB_23      -0.0735137000
_diffrn_orient_matrix_UB_31      0.0565962000
_diffrn_orient_matrix_UB_32      -0.0007012000
_diffrn_orient_matrix_UB_33      -0.0580946000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.997
_diffrn_reflns_theta_min         3.508
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.264
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.598
_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    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+4.5927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5403
_reflns_number_total             5861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06549f2.cif
_cod_data_source_block           MJ-057_auto_a
_cod_depositor_comments
'Adding full bibliography for 1576005--1576010.cif.'
_cod_original_cell_volume        3229.37(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576008
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.748
_cell_oxdiff_length_a            9.9422(2)
_cell_oxdiff_length_b            20.0586(2)
_cell_oxdiff_length_c            19.7535(3)
_cell_oxdiff_angle_alpha         90.0263(10)
_cell_oxdiff_angle_beta          124.9388(19)
_cell_oxdiff_angle_gamma         89.9744(12)
_cell_oxdiff_volume              3229.36(8)
_cell_oxdiff_measurement_reflns_used 21402
_oxdiff_exptl_absorpt_empirical_full_min 0.494
_oxdiff_exptl_absorpt_empirical_full_max 4.119
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01b86b997465a8ee8e8cf784f0800452fd038827342
;
_diffrn_oxdiff_digest_hkl
;
01f10e358dc6dd2ccc46156a4512d3cbd9fca6
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C31 H43 P2 Sn Cl3 S'
_shelx_res_checksum              41281