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_1576006
_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 Cl2 N2 O P4 S2 Sn2'
_chemical_formula_sum            'C60 H60 Cl2 N2 O P4 S2 Sn2'
_chemical_formula_weight         1321.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-11
_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                 94.7420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.0096(3)
_cell_length_b                   12.29950(10)
_cell_length_c                   18.7039(2)
_cell_measurement_reflns_used    13583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7900
_cell_measurement_theta_min      3.1610
_cell_volume                     6421.51(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_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     51.00  76.00   0.50    0.52    --   47.20  63.00-127.00   50
  2  \w     90.00 174.00   0.50    2.08    --  106.49  61.00-180.00  168
  3  \w     94.00 176.00   0.50    2.08    --  106.49  63.00-127.00  164
  4  \w     95.00 178.00   0.50    2.08    --  106.49  45.00 -30.00  166
  5  \w    145.00 173.00   0.50    2.08    --  106.49  30.00 150.00   56
  6  \w    100.00 138.00   0.50    2.08    --  106.49  30.00 150.00   76
  7  \w    -66.00 -41.00   0.50    2.08    --  -86.25  63.00-127.00   50
  8  \w    -42.00 -17.00   0.50    2.08    --  -86.25  45.00   0.00   50
  9  \w    -48.00 -15.00   0.50    2.08    --  -86.25  45.00  30.00   66
 10  \w    -44.00 -19.00   0.50    2.08    --  -86.25  45.00  60.00   50
 11  \w   -116.00 -30.00   0.50    0.52    --  -47.20 -63.00  95.00  172
 12  \w   -138.00-113.00   0.50    2.08    --  -86.25 -63.00  95.00   50
 13  \w      0.00  26.00   0.50    0.52    --   47.20 -63.00  95.00   52
 14  \w     38.00  73.00   0.50    2.08    --  106.49 -61.00 150.00   70
 15  \w     38.00  71.00   0.50    2.08    --  106.49 -63.00  95.00   66
 16  \w     44.00  72.00   0.50    2.08    --  106.49 -61.00 120.00   56
 17  \w     37.00  71.00   0.50    2.08    --  106.49 -77.00   0.00   68
 18  \w     76.00 102.00   0.50    2.08    --  106.49 -77.00   0.00   52
 19  \w     38.00  68.00   0.50    2.08    --  106.49 -61.00  30.00   60
 20  \w     34.00  67.00   0.50    2.08    --  106.49 -61.00-120.00   66
 21  \w     40.00  71.00   0.50    2.08    --  106.49 -61.00-180.00   62
 22  \w     57.00  95.00   0.50    0.52    --   47.20-125.00 -90.00   76
 23  \w    -55.00  20.00   0.50    0.52    --  -47.20  63.00-127.00  150
 24  \w     -7.00  19.00   0.50    0.52    --  -47.20  19.00  30.00   52
 25  \w     72.00 105.00   0.50    2.08    --  106.49 -94.00  30.00   66
;
_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      -0.0080846000
_diffrn_orient_matrix_UB_12      -0.0878756000
_diffrn_orient_matrix_UB_13      -0.0584814000
_diffrn_orient_matrix_UB_21      0.0494231000
_diffrn_orient_matrix_UB_22      0.0256034000
_diffrn_orient_matrix_UB_23      -0.0263666000
_diffrn_orient_matrix_UB_31      0.0231103000
_diffrn_orient_matrix_UB_32      -0.0854769000
_diffrn_orient_matrix_UB_33      0.0522109000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20768
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         3.166
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.797
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.646
_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    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.599
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.077
_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     349
_refine_ls_number_reflns         5816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0528P)^2^+12.3573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5483
_reflns_number_total             5816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06549f2.cif
_cod_data_source_block           MJ-013B_auto_a_sq
_cod_depositor_comments
'Adding full bibliography for 1576005--1576010.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1576006
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.688
_cell_oxdiff_length_a            28.0254(7)
_cell_oxdiff_length_b            12.3016(2)
_cell_oxdiff_length_c            18.6896(4)
_cell_oxdiff_angle_alpha         90.0039(16)
_cell_oxdiff_angle_beta          94.7230(19)
_cell_oxdiff_angle_gamma         89.9989(19)
_cell_oxdiff_volume              6421.5(2)
_cell_oxdiff_measurement_reflns_used 13615
_oxdiff_exptl_absorpt_empirical_full_min 0.637
_oxdiff_exptl_absorpt_empirical_full_max 1.980
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
0182bbb39ff2071e1bf1a5ce31b731a2df020147f7e
;
_diffrn_oxdiff_digest_hkl
;
015e18141bd360b36006c094e6f1260d61c267
;
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         C30H30P2N2OSnCl
_shelx_res_checksum              63635
_shelx_fab_checksum              46710