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_7708143
_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_formula_sum            'C14 H25 Cl N2 S Sn'
_chemical_formula_weight         407.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 93.274(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6643(7)
_cell_length_b                   13.7146(8)
_cell_length_c                   11.8166(7)
_cell_measurement_reflns_used    7391
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.5040
_cell_measurement_theta_min      3.4210
_cell_volume                     1887.23(19)
_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 0.989
_diffrn_measured_fraction_theta_max 0.791
_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    -12.00  14.00   0.50    7.78    --   -4.99 -77.00  60.00   52
  2  \w    -53.00  18.00   0.50    7.78    --    5.30 -37.00 120.00  142
  3  \w    -23.00  24.00   0.50    7.78    --   -4.99 -99.00-120.00   94
  4  \w    -23.00  12.00   0.50    7.78    --   -4.99 -99.00-180.00   70
  5  \w    -36.00   5.00   0.50    7.78    --    5.30 -19.00-120.00   82
  6  \w    -70.00 -39.00   0.50    7.78    --    5.30 -19.00-120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0582241000
_diffrn_orient_matrix_UB_12      -0.0054531000
_diffrn_orient_matrix_UB_13      0.0198733000
_diffrn_orient_matrix_UB_21      -0.0179650000
_diffrn_orient_matrix_UB_22      -0.0199908000
_diffrn_orient_matrix_UB_23      0.0514204000
_diffrn_orient_matrix_UB_31      0.0008910000
_diffrn_orient_matrix_UB_32      -0.0473596000
_diffrn_orient_matrix_UB_33      -0.0239988000
_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  0.0232
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16180
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.960
_diffrn_reflns_theta_min         2.811
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83245
_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    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0489P)^2^+0.6290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3209
_reflns_number_total             4742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01142a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7708141--7708143.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708143
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.796
_oxdiff_exptl_absorpt_empirical_full_min 0.766
_oxdiff_exptl_absorpt_empirical_full_max 1.237
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
016af27e3087c7571ff52c5194ffa7f26900025f934
;
_diffrn_oxdiff_digest_hkl
;
01dc7429b8ba1cad5fe3f124de172686d62586
;
_shelx_res_checksum              60897
_shelx_hkl_checksum              68452