An isolable stannaimine and its cycloaddition/metathesis reactions with carbon dioxide.
Evans, Matthew J.; Parr, Joseph M.; Nguyen, Dat T.; Jones, Cameron; Chemical communications (Cambridge, England) 60 (2024) 10350–10353; doi:10.1039/d4cc04006f

data_7133603
_publ_section_title
;
 An isolable stannaimine and its cycloaddition/metathesis reactions with
 carbon dioxide.
;
_journal_issue                   75
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10350
_journal_page_last               10353
_journal_paper_doi               10.1039/d4cc04006f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C42 H64 N6 O Si2 Sn'
_chemical_formula_weight         843.86
_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     fmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-06 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                100.6960(10)
_cell_angle_beta                 91.930(2)
_cell_angle_gamma                93.539(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0691(2)
_cell_length_b                   12.5740(2)
_cell_length_c                   18.6212(3)
_cell_measurement_reflns_used    33641
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      79.9160
_cell_measurement_theta_min      3.9170
_cell_volume                     2309.78(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w\ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.313
_diffrn_reflns_theta_min         3.586
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9879
_refine_ls_number_restraints     424
_refine_ls_restrained_S_all      1.941
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0673P)^2^+0.7868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9450
_reflns_number_total             9879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04006f2.cif
_cod_data_source_block           cj1686
_cod_depositor_comments
'Adding full bibliography for 7133593--7133605.cif.'
_cod_database_code               7133603
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.232
_shelx_estimated_absorpt_t_max   0.306
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_smtbx_masks_special_details
;
The unit cell contains 2 hexane solvates that were poorly ordered, such
that a suitable crystallographic model could not be derived. Consequently,
these solvates were treated as a diffuse contribution to the overall 
scattering without specific atom positions using the Olex2 implementation of
SQUEEZE (Acta Cryst. (2015). C71, 9-18), also known as Solvent Mask. 
(Acta Cryst. A 1990, A46, 194., J. Appl. Cryst., 42: 339-341. & J. Molec. 
Biol. 1994, 243, 100).
;
_shelx_res_checksum              33940
_shelx_hkl_checksum              58154
_shelx_fab_checksum              53893