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_1576009
_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
'2(C60 H60 Cl N2 P4 S2 Sn), Cl6 Sn, 2(C H2 Cl2)'
_chemical_formula_sum            'C122 H124 Cl12 N4 P8 S4 Sn3'
_chemical_formula_weight         2803.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
;
2025-08-26 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.299(3)
_cell_angle_beta                 94.481(3)
_cell_angle_gamma                110.011(4)
_cell_formula_units_Z            1
_cell_length_a                   11.0011(5)
_cell_length_b                   14.2240(7)
_cell_length_c                   21.9070(7)
_cell_measurement_reflns_used    7392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.6420
_cell_measurement_theta_min      12.9480
_cell_volume                     3104.2(3)
_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 (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 0.987
_diffrn_measured_fraction_theta_max 0.937
_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    -65.00 -38.00   0.50    7.00    --  -46.28  93.00 133.00   54
  2  \w    -22.00  13.00   0.50    7.00    --  -46.28  93.00 133.00   70
  3  \w    -10.00  75.00   0.50    7.00    --   46.28 -93.00  21.00  170
  4  \w    -74.00 -49.00   0.50   27.00    --  -91.75  93.00 133.00   50
  5  \w   -117.00 -97.00   0.50   27.00    --  -91.75 -93.00  21.00   40
  6  \w     45.00  70.00   0.50   27.00    --  105.91 -93.00  21.00   50
  7  \w    -22.00  29.00   0.50    7.00    --  -46.28  19.00  60.00  102
  8  \w    -14.00  22.00   0.50    7.00    --  -46.28  19.00-150.00   72
  9  \w   -116.00 -79.00   0.50    7.00    --  -46.28-125.00 150.00   74
 10  \w    -25.00  59.00   0.50    7.00    --   46.28 -57.00  60.00  168
 11  \w     -3.00  23.00   0.50    7.00    --   46.28 -19.00   0.00   52
 12  \w    -20.00  27.00   0.50    7.00    --   46.28 -19.00 120.00   94
 13  \w     -1.00  79.00   0.50    7.00    --   46.28 -99.00-180.00  160
 14  \w   -133.00 -84.00   0.50   27.00    --  -91.75 -94.00 -90.00   98
 15  \w    -47.00 -20.00   0.50   27.00    --  -91.75  45.00 150.00   54
 16  \w   -135.00 -95.00   0.50   27.00    --  -91.75 -94.00 120.00   80
 17  \w    -48.00 -23.00   0.50   27.00    --  -91.75  45.00  90.00   50
 18  \w    -80.00 -28.00   0.50   27.00    --  -91.75 125.00-180.00  104
 19  \w   -160.00 -84.00   0.50   27.00    --  -91.75 -94.00-180.00  152
 20  \w     38.00  74.00   0.50   27.00    --  105.91 -61.00-180.00   72
 21  \w     36.00  62.00   0.50   27.00    --  105.91-125.00   0.00   52
 22  \w     92.00 177.00   0.50   27.00    --  105.91  15.00-180.00  170
 23  \w     37.00  72.00   0.50   27.00    --  105.91 -77.00 120.00   70
 24  \w    117.00 174.00   0.50   27.00    --  105.91  15.00  30.00  114
 25  \w     80.00 106.00   0.50   27.00    --  105.91 -94.00 120.00   52
 26  \w     36.00  66.00   0.50   27.00    --  105.91 -77.00-180.00   60
 27  \w     33.00 102.00   0.50   27.00    --  105.91 -94.00 -90.00  138
 28  \w     43.00  68.00   0.50   27.00    --  105.91 -94.00 120.00   50
 29  \w     33.00  60.00   0.50   27.00    --  105.91 -94.00  60.00   54
 30  \w    107.00 174.00   0.50   27.00    --  105.91  15.00 -90.00  134
 31  \w     35.00  89.00   0.50   27.00    --  105.91 -77.00 -90.00  108
 32  \w     76.00 107.00   0.50   27.00    --  105.91 -77.00 120.00   62
 33  \w     74.00 106.00   0.50   27.00    --  105.91 -94.00-180.00   64
 34  \w     33.00  90.00   0.50   27.00    --  105.91 -96.00  -1.02  114
 35  \w     58.00 103.00   0.50   27.00    --  105.91-110.00 -11.50   90
 36  \w     77.00 102.00   0.50   27.00    --  105.91 -94.00-120.00   50
 37  \w     33.00  60.00   0.50   27.00    --  105.91 -94.00-180.00   54
 38  \w     73.00 105.00   0.50   27.00    --  105.91 -94.00  90.00   64
 39  \w     39.00  69.00   0.50   27.00    --  105.91 -94.00  90.00   60
 40  \w    102.00 155.00   0.50   27.00    --  105.91  61.00  90.00  106
 41  \w    149.00 175.00   0.50   27.00    --  105.91  93.00 133.00   52
 42  \w     33.00  69.00   0.50   27.00    --  105.91-108.00  86.62   72
 43  \w     72.00 106.00   0.50   27.00    --  105.91-108.00  86.62   68
 44  \w    107.00 144.00   0.50   27.00    --  105.91  93.00 133.00   74
;
_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      -0.0252876000
_diffrn_orient_matrix_UB_12      0.0935837000
_diffrn_orient_matrix_UB_13      -0.0146312000
_diffrn_orient_matrix_UB_21      -0.0759659000
_diffrn_orient_matrix_UB_22      -0.0673836000
_diffrn_orient_matrix_UB_23      -0.0658670000
_diffrn_orient_matrix_UB_31      -0.1281358000
_diffrn_orient_matrix_UB_32      -0.0303169000
_diffrn_orient_matrix_UB_33      0.0277832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13288
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.704
_diffrn_reflns_theta_min         3.421
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.128
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.419
_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    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.039
_refine_diff_density_max         3.913
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         13288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0622
_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^)+(0.1009P)^2^+10.8596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10924
_reflns_number_total             13288
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 1.6725\% 
 around [0.13 -0.03 0.99] (reciprocal) or [0.61 0.35 0.71] (direct)
;
_cod_data_source_file            d5sc06549f2.cif
_cod_data_source_block           MJ-068_twin1_hklf5
_cod_depositor_comments
'Adding full bibliography for 1576005--1576010.cif.'
_cod_original_cell_volume        3104.2(2)
_cod_database_code               1576009
_shelx_shelxl_version_number     2019/3
_cell_oxdiff_length_a            11.0011(5)
_cell_oxdiff_length_b            14.2240(7)
_cell_oxdiff_length_c            21.9070(7)
_cell_oxdiff_angle_alpha         102.299(3)
_cell_oxdiff_angle_beta          94.481(3)
_cell_oxdiff_angle_gamma         110.011(4)
_cell_oxdiff_volume              3104.3(2)
_cell_oxdiff_measurement_reflns_used 7392
_oxdiff_exptl_absorpt_empirical_full_min 0.541
_oxdiff_exptl_absorpt_empirical_full_max 1.616
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_twin_items               2
_chemical_oxdiff_formula         'C61 H62 P4 Cl6 Sn1.5 S2 N2'
_shelx_res_checksum              38735