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_1576010
_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         'C52 H66 N4 P2 S2 Si4 Sn2, C6 H6'
_chemical_formula_sum            'C58 H72 N4 P2 S2 Si4 Sn2'
_chemical_formula_weight         1300.99
_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             2021-04-14
_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                 113.580(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8970(3)
_cell_length_b                   17.93040(10)
_cell_length_c                   19.0955(3)
_cell_measurement_reflns_used    35273
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.8610
_cell_measurement_theta_min      3.5220
_cell_volume                     6243.70(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.999
_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    -12.00  13.00   0.50    1.50    --   47.20 -19.00-120.00   50
  2  \w    -25.00  46.00   0.50    1.50    --   47.20 -38.00-180.00  142
  3  \w     60.00 106.00   0.50    6.00    --  106.49-101.00 -98.32   92
  4  \w     94.00 126.00   0.50    6.00    --  106.49-145.00-111.71   64
  5  \w     66.00  92.00   0.50    6.00    --  106.49-145.00-111.71   52
  6  \w     51.00  99.00   0.50    6.00    --  106.49 -94.00 -90.00   96
  7  \w     51.00 105.00   0.50    6.00    --  106.49 -94.00   0.00  108
  8  \w     59.00 104.00   0.50    6.00    --  106.49 -94.00  60.00   90
  9  \w     71.00 104.00   0.50    6.00    --  106.49 -96.00 131.72   66
 10  \w     53.00 104.00   0.50    6.00    --  106.49 -77.00 150.00  102
 11  \w     35.00  94.00   0.50    6.00    --  106.49 -93.00 148.00  118
 12  \w     35.00  91.00   0.50    6.00    --  106.49 -94.00  90.00  112
 13  \w     35.00  61.00   0.50    6.00    --  106.49-125.00   0.00   52
 14  \w     52.00 107.00   0.50    6.00    --  106.49-108.00 -13.99  110
 15  \w     34.00  68.00   0.50    6.00    --  106.49-125.00  90.00   68
 16  \w     35.00 105.00   0.50    6.00    --  106.49 -94.00  30.00  140
 17  \w     35.00 105.00   0.50    6.00    --  106.49 -94.00 -60.00  140
 18  \w     37.00  73.00   0.50    6.00    --  106.49 -61.00-180.00   72
 19  \w    104.00 165.00   0.50    6.00    --  106.49  15.00 -90.00  122
 20  \w    106.00 142.00   0.50    6.00    --  106.49  93.00 -99.00   72
 21  \w    108.00 159.00   0.50    6.00    --  106.49 125.00-120.00  102
 22  \w     96.00 170.00   0.50    6.00    --  106.49 125.00   0.00  148
 23  \w     94.00 178.00   0.50    6.00    --  106.49  30.00  60.00  168
 24  \w     95.00 166.00   0.50    6.00    --  106.49  30.00 150.00  142
 25  \w    102.00 143.00   0.50    6.00    --  106.49 125.00 120.00   82
 26  \w    -10.00  77.00   0.50    1.50    --   47.20 -93.00 148.00  174
 27  \w    -46.00 -21.00   0.50    6.00    --  -86.25  93.00 -99.00   50
 28  \w    -48.00 -23.00   0.50    6.00    --  -86.25  45.00-180.00   50
 29  \w    -15.00  21.00   0.50    1.50    --  -47.20  19.00-150.00   72
 30  \w    -23.00  18.00   0.50    1.50    --  -47.20  19.00-180.00   82
 31  \w    -46.00 -17.00   0.50    6.00    --  -86.25  45.00 -60.00   58
 32  \w    -45.00 -18.00   0.50    6.00    --  -86.25  45.00 -30.00   54
 33  \w    -46.00 -15.00   0.50    6.00    --  -86.25  45.00  30.00   62
 34  \w    -46.00 -21.00   0.50    6.00    --  -86.25  45.00  90.00   50
 35  \w    -48.00 -23.00   0.50    6.00    --  -86.25  45.00 120.00   50
 36  \w    -48.00 -16.00   0.50    6.00    --  -86.25  45.00   0.00   64
 37  \w    -72.00  26.00   0.50    1.50    --  -47.20  93.00 -99.00  196
 38  \w     95.00 175.00   0.50    6.00    --  106.49  30.00-180.00  160
 39  \w    -47.00 -19.00   0.50    6.00    --  -86.25  61.00-150.00   56
 40  \w   -114.00 -87.00   0.50    1.50    --  -47.20-125.00 -30.00   54
 41  \w   -116.00 -91.00   0.50    1.50    --  -47.20-125.00  30.00   50
 42  \w   -120.00 -73.00   0.50    1.50    --  -47.20-125.00 -60.00   94
 43  \w   -115.00 -73.00   0.50    1.50    --  -47.20-125.00 -90.00   84
 44  \w   -158.00 -85.00   0.50    6.00    --  -86.25 -30.00-150.00  146
 45  \w   -110.00 -83.00   0.50    6.00    --  -86.25 -93.00 148.00   54
;
_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      -0.0710257000
_diffrn_orient_matrix_UB_12      -0.0227760000
_diffrn_orient_matrix_UB_13      -0.0676532000
_diffrn_orient_matrix_UB_21      -0.0321744000
_diffrn_orient_matrix_UB_22      -0.0282515000
_diffrn_orient_matrix_UB_23      0.0563223000
_diffrn_orient_matrix_UB_31      -0.0325012000
_diffrn_orient_matrix_UB_32      0.0778727000
_diffrn_orient_matrix_UB_33      0.0005980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.989
_diffrn_reflns_theta_min         3.457
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.504
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
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    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.9413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10526
_reflns_number_total             11380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06549f2.cif
_cod_data_source_block           VAS-116_a
_cod_depositor_comments
'Adding full bibliography for 1576005--1576010.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576010
_shelx_shelxl_version_number     2019/3
_cell_oxdiff_length_a            19.8964(2)
_cell_oxdiff_length_b            17.93165(14)
_cell_oxdiff_length_c            19.0929(2)
_cell_oxdiff_angle_alpha         89.9838(8)
_cell_oxdiff_angle_beta          113.5680(12)
_cell_oxdiff_angle_gamma         89.9754(8)
_cell_oxdiff_volume              6243.69(12)
_cell_oxdiff_measurement_reflns_used 35273
_oxdiff_exptl_absorpt_empirical_full_min 0.742
_oxdiff_exptl_absorpt_empirical_full_max 1.410
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
013fe216437f1d433a90abaec9f28dac69041706c6e
;
_diffrn_oxdiff_digest_hkl
;
01ffd42ade5a53ba16df9bce65e759c0a48969
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C26 H33 N2 P1 S1 Si2 Sn1'
_shelx_res_checksum              6040