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_1576005
_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         'C30 H30 Cl3 N P2 S Sn'
_chemical_formula_sum            'C30 H30 Cl3 N P2 S Sn'
_chemical_formula_weight         723.59
_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             2025-08-12
_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                 99.7860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.23420(10)
_cell_length_b                   31.6515(4)
_cell_length_c                   10.31760(10)
_cell_measurement_reflns_used    22239
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4860
_cell_measurement_theta_min      2.7910
_cell_volume                     2971.71(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     92.00 178.00   0.50    0.20    --  105.91  15.00 120.00  172
  2  \w     81.00 110.00   0.50    0.05    --   47.28 157.00 159.00   58
  3  \w     93.00 118.00   0.50    0.20    --  105.91 157.00 159.00   50
  4  \w    101.00 139.00   0.50    0.20    --  105.91 119.00   4.00   76
  5  \w    113.00 178.00   0.50    0.20    --  105.91  15.00-180.00  130
  6  \w    -40.00  25.00   0.50    0.05    --  -47.28  38.00  30.00  130
  7  \w    -22.00  28.00   0.50    0.05    --  -47.28  19.00 -30.00  100
  8  \w    -22.00  14.00   0.50    0.05    --  -47.28  19.00 -90.00   72
  9  \w    -21.00  22.00   0.50    0.05    --  -47.28  19.00 120.00   86
 10  \w    -48.00 -20.00   0.50    0.20    --  -91.75  45.00  90.00   56
 11  \w    -47.00 -22.00   0.50    0.20    --  -91.75  45.00  60.00   50
 12  \w    -48.00 -23.00   0.50    0.20    --  -91.75  45.00   0.00   50
 13  \w    -47.00 -21.00   0.50    0.20    --  -91.75  45.00 -30.00   52
 14  \w    -48.00 -23.00   0.50    0.20    --  -91.75  45.00-120.00   50
 15  \w    -48.00 -23.00   0.50    0.20    --  -91.75  45.00-150.00   50
 16  \w    -76.00 -46.00   0.50    0.05    --  -47.28 119.00   4.00   60
 17  \w   -102.00 -59.00   0.50    0.05    --  -47.28 157.00 159.00   86
 18  \w    -63.00 -31.00   0.50    0.20    --  -91.75 157.00 159.00   64
 19  \w    -71.00 -45.00   0.50    0.20    --  -91.75 119.00   4.00   52
 20  \w    -84.00 -59.00   0.50    0.20    --  -91.75 125.00 -30.00   50
 21  \w    -55.00 -22.00   0.50    0.20    --  -91.75 125.00 -30.00   66
 22  \w   -162.00 -80.00   0.50    0.20    --  -91.75 -15.00-120.00  164
 23  \w   -149.00-124.00   0.50    0.20    --  -91.75-119.00 -80.00   50
 24  \w   -115.00 -76.00   0.50    0.05    --  -47.28-125.00 -60.00   78
 25  \w   -115.00 -77.00   0.50    0.05    --  -47.28-125.00 -30.00   76
 26  \w   -150.00 -79.00   0.50    0.20    --  -91.75 -30.00 -30.00  142
 27  \w   -121.00 -96.00   0.50    0.20    --  -91.75-157.00 124.00   50
 28  \w    -96.00 -51.00   0.50    0.05    --  -47.28-157.00 124.00   90
 29  \w     35.00  83.00   0.50    0.20    --  105.91 -77.00 -60.00   96
 30  \w     38.00  76.00   0.50    0.20    --  105.91 -77.00 -90.00   76
 31  \w     35.00  60.00   0.50    0.20    --  105.91 -61.00  60.00   50
 32  \w     40.00  73.00   0.50    0.20    --  105.91 -61.00 120.00   66
 33  \w     37.00  65.00   0.50    0.20    --  105.91 -61.00 150.00   56
 34  \w     38.00  92.00   0.50    0.20    --  105.91 -94.00 120.00  108
 35  \w     73.00  98.00   0.50    0.05    --   47.28-157.00 124.00   50
 36  \w     52.00 133.00   0.50    0.20    --  105.91-157.00 124.00  162
 37  \w     60.00 108.00   0.50    0.20    --  105.91-125.00  30.00   96
 38  \w     54.00  91.00   0.50    0.05    --   47.28-119.00 -80.00   74
 39  \w     45.00 123.00   0.50    0.20    --  105.91-140.00-178.15  156
 40  \w     80.00 110.00   0.50    0.20    --  105.91-125.00-150.00   60
 41  \w     45.00  84.00   0.50    0.20    --  105.91-125.00-120.00   78
 42  \w     46.00 108.00   0.50    0.20    --  105.91-110.00 -89.14  124
 43  \w     42.00 103.00   0.50    0.20    --  105.91 -94.00 -90.00  122
 44  \w     47.00  72.00   0.50    0.20    --  105.91-119.00 -80.00   50
 45  \w     81.00 106.00   0.50    0.20    --  105.91 -94.00 -60.00   50
 46  \w     50.00  76.00   0.50    0.20    --  105.91 -94.00  90.00   52
;
_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      0.0666570000
_diffrn_orient_matrix_UB_12      0.0380286000
_diffrn_orient_matrix_UB_13      0.0825291000
_diffrn_orient_matrix_UB_21      0.0542418000
_diffrn_orient_matrix_UB_22      -0.0296991000
_diffrn_orient_matrix_UB_23      0.1163659000
_diffrn_orient_matrix_UB_31      0.1458865000
_diffrn_orient_matrix_UB_32      -0.0063329000
_diffrn_orient_matrix_UB_33      -0.0510660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37275
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.043
_diffrn_reflns_theta_max         67.043
_diffrn_reflns_theta_min         2.792
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.164
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (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    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.809
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.125
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0522
_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^)+(0.1091P)^2^+0.7052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5061
_reflns_number_total             5298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06549f2.cif
_cod_data_source_block           MJ-052_a
_cod_depositor_comments
'Adding full bibliography for 1576005--1576010.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576005
_shelx_shelxl_version_number     2019/3
_cell_oxdiff_length_a            9.23320(10)
_cell_oxdiff_length_b            31.6563(3)
_cell_oxdiff_length_c            10.31735(9)
_cell_oxdiff_angle_alpha         90.0465(8)
_cell_oxdiff_angle_beta          99.7917(8)
_cell_oxdiff_angle_gamma         89.9925(9)
_cell_oxdiff_volume              2971.71(5)
_cell_oxdiff_measurement_reflns_used 22239
_oxdiff_exptl_absorpt_empirical_full_min 0.553
_oxdiff_exptl_absorpt_empirical_full_max 2.780
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'N S Sn Cl3 P2 C30 H30'
_chemical_oxdiff_usercomment     MJEK-035
_shelx_res_checksum              61112