Di-<i>tert</i>-butyltin(IV) 2-pyridyl and 4,6-dimethyl-2-pyrimidyl thiolates: versatile single source precursors for the preparation of SnS nanoplatelets as anode material for lithium ion batteries.
Tyagi, Adish; Karmakar, Gourab; Mandal, B. P.; Dutta Pathak, Dipa; Wadawale, Amey; Kedarnath, G.; Srivastava, A. P.; Jain, Vimal K.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 13073–13085; doi:10.1039/d1dt01142a

data_7708141
_publ_section_title
;
 Di-<i>tert</i>-butyltin(IV) 2-pyridyl and 4,6-dimethyl-2-pyrimidyl
 thiolates: versatile single source precursors for the preparation of SnS
 nanoplatelets as anode material for lithium ion batteries.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13073
_journal_page_last               13085
_journal_paper_doi               10.1039/d1dt01142a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_sum            'C18 H26 N2 S2 Sn'
_chemical_formula_weight         453.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-08-04 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.760(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3417(9)
_cell_length_b                   7.0909(6)
_cell_length_c                   13.9107(12)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.4950
_cell_measurement_theta_min      3.2390
_cell_volume                     994.91(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SUPERFLIP
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.795
_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     34.00  74.00   0.50    9.56    --    5.30  45.00 119.00   80
  2  \w     -7.00  19.00   0.50    9.56    --    5.30  45.00 119.00   52
  3  \w    -65.00 -14.00   0.50    9.56    --    5.30 -45.00 -30.00  102
  4  \w    -22.00   3.00   0.50    9.56    --   -4.99 -99.00   0.00   50
  5  \w    -22.00  16.00   0.50    9.56    --   -4.99 -99.00  30.00   76
  6  \w    -22.00  29.00   0.50    9.56    --   -4.99 -99.00 150.00  102
  7  \w    -21.00  13.00   0.50    9.56    --   -4.99 -99.00 -90.00   68
  8  \w    -22.00  23.00   0.50    9.56    --   -4.99 -99.00-150.00   90
;
_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      0.0330902000
_diffrn_orient_matrix_UB_12      -0.0708797000
_diffrn_orient_matrix_UB_13      -0.0213589000
_diffrn_orient_matrix_UB_21      0.0340911000
_diffrn_orient_matrix_UB_22      0.0706419000
_diffrn_orient_matrix_UB_23      -0.0207558000
_diffrn_orient_matrix_UB_31      0.0518292000
_diffrn_orient_matrix_UB_32      -0.0011228000
_diffrn_orient_matrix_UB_33      0.0429499000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.040
_diffrn_reflns_theta_min         3.003
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.685
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.629
_reflns_number_gt                2260
_reflns_number_total             2291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01142a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7708141--7708143.cif.'
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               7708141
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.865
_oxdiff_exptl_absorpt_empirical_full_min 0.730
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01aef266654a9c2b6e54cf02de793fb2c400025b798
;
_diffrn_oxdiff_digest_hkl
;
0186147302f673b195dfd4951785d65a7af59c
;
_shelx_res_checksum              89811
_shelx_hkl_checksum              78391