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_7708142
_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            'C13 H22 Cl N S Sn'
_chemical_formula_weight         378.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_space_group_name_H-M_alt        'P n a m'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.497(2)
_cell_length_b                   6.8221(6)
_cell_length_c                   12.4255(13)
_cell_measurement_reflns_used    7642
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.6620
_cell_measurement_theta_min      3.1850
_cell_volume                     1652.7(3)
_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 0.801
_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     -6.00  77.30   0.35    4.30    --    5.06  33.00 107.00  238
  2  \w    -20.00   9.05   0.35    4.30    --    5.06 -99.00 -90.00   83
  3  \w    -25.00  17.35   0.35    4.30    --   -4.75 -77.00-180.00  121
  4  \w    -67.00  15.95   0.35    4.30    --    5.06 -33.00 -50.00  237
  5  \w    -77.00 -59.50   0.35    4.30    --   -4.75 -77.00-180.00   50
;
_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      -0.0258697000
_diffrn_orient_matrix_UB_12      0.0385277000
_diffrn_orient_matrix_UB_13      -0.0341013000
_diffrn_orient_matrix_UB_21      0.0251102000
_diffrn_orient_matrix_UB_22      0.0209212000
_diffrn_orient_matrix_UB_23      -0.0397253000
_diffrn_orient_matrix_UB_31      -0.0050051000
_diffrn_orient_matrix_UB_32      -0.0940744000
_diffrn_orient_matrix_UB_33      -0.0227678000
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11348
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_min         3.164
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61064
_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    1.521
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0299P)^2^+0.4797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1812
_reflns_number_total             2135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01142a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Orthorhombic' was
changed to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7708141--7708143.cif.
;
_cod_database_code               7708142
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.982
_oxdiff_exptl_absorpt_empirical_full_min 0.279
_oxdiff_exptl_absorpt_empirical_full_max 2.182
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01bfa0a01d61a0c62877b1badb044efdf9000253589
;
_diffrn_oxdiff_digest_hkl
;
01a62307b86770cf2f2a500f83403d384f86e5
;
_shelx_res_checksum              31869
_shelx_hkl_checksum              8870