Template-driven synthesis of tin selenide nanosheets and their composites for supercapacitor applications.
Kushwah, Nisha; Nechiyil, Divya; Prakash, Jyoti; Chopade, Suresh M.; Pathak, Sushil Swaroop; Wadawale, Amey; Kumar, Sanjay; Kedarnath, Gotluru; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12849–12858; doi:10.1039/d5dt01255d

data_7719170
_publ_section_title
;
 Template-driven synthesis of tin selenide nanosheets and their composites
 for supercapacitor applications.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12849
_journal_page_last               12858
_journal_paper_doi               10.1039/d5dt01255d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C10 H12 N4 Se2 Sn'
_chemical_formula_weight         464.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-10-03 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.9830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.21540(10)
_cell_length_b                   13.62390(10)
_cell_length_c                   12.26150(10)
_cell_measurement_reflns_used    22282
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.9680
_cell_measurement_theta_min      3.2450
_cell_volume                     1464.22(2)
_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    SIR-2014
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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    -42.00  25.00   0.50    0.13    --  -47.82  37.00  60.00  134
  2  \w    -51.00 -14.00   0.50    0.52    --  -86.25  45.00 -90.00   74
  3  \w    -26.00  28.00   0.50    0.13    --  -47.82  19.00-150.00  108
  4  \w    -26.00  26.00   0.50    0.13    --   47.82 -19.00-180.00  104
  5  \w    -26.00  26.00   0.50    0.13    --   47.82 -19.00-150.00  104
  6  \w    -26.00  26.00   0.50    0.13    --   47.82 -19.00 -90.00  104
  7  \w     95.00 178.00   0.50    0.52    --  107.75  45.00-120.00  166
  8  \w    148.00 174.00   0.50    0.52    --  107.75  61.00-150.00   52
  9  \w    125.00 151.00   0.50    0.52    --  107.75  72.00 -92.47   52
 10  \w    126.00 175.00   0.50    0.52    --  107.75 125.00-180.00   98
 11  \w    101.00 178.00   0.50    0.52    --  107.75  83.00 -73.00  154
 12  \w    152.00 178.00   0.50    0.52    --  107.75 125.00   0.00   52
 13  \w    123.00 149.00   0.50    0.52    --  107.75 125.00   0.00   52
 14  \w    114.00 149.00   0.50    0.52    --  107.75  77.00   0.00   70
 15  \w    118.00 178.00   0.50    0.52    --  107.75  15.00  30.00  120
 16  \w     95.00 178.00   0.50    0.52    --  107.75  45.00  60.00  166
 17  \w     95.00 178.00   0.50    0.52    --  107.75  45.00 -30.00  166
 18  \w     97.00 177.00   0.50    0.52    --  107.75  45.00  30.00  160
 19  \w     98.00 124.00   0.50    0.52    --  107.75 125.00  30.00   52
 20  \w     90.00 175.00   0.50    0.52    --  107.75  65.00 -22.59  170
 21  \w     92.00 118.00   0.50    0.52    --  107.75  72.00 -92.47   52
 22  \w     91.00 123.00   0.50    0.52    --  107.75  61.00-150.00   64
 23  \w     93.00 166.00   0.50    0.52    --  107.75  61.00-180.00  146
 24  \w     95.00 140.00   0.50    0.52    --  107.75  30.00 -30.00   90
 25  \w     97.00 123.00   0.50    0.52    --  107.75  30.00  30.00   52
 26  \w     99.00 128.00   0.50    0.52    --  107.75  45.00  90.00   58
 27  \w    105.00 177.00   0.50    0.52    --  107.75  61.00 120.00  144
 28  \w     98.00 124.00   0.50    0.52    --  107.75  30.00  90.00   52
 29  \w     66.00 102.00   0.50    0.52    --  107.75 -77.00  90.00   72
 30  \w     76.00 104.00   0.50    0.52    --  107.75 -94.00 150.00   56
 31  \w     35.00 133.00   0.50    0.52    --  107.75 -83.00 165.00  196
 32  \w     38.00  71.00   0.50    0.52    --  107.75 -61.00  30.00   66
 33  \w     35.00 106.00   0.50    0.52    --  107.75 -94.00  30.00  142
 34  \w     76.00 105.00   0.50    0.52    --  107.75-118.00 -65.29   58
 35  \w     57.00 106.00   0.50    0.52    --  107.75 -96.00-154.81   98
 36  \w     36.00  93.00   0.50    0.52    --  107.75 -77.00 -30.00  114
 37  \w     37.00  69.00   0.50    0.52    --  107.75 -61.00-120.00   64
 38  \w     40.00  65.00   0.50    0.52    --  107.75 -61.00-180.00   50
 39  \w     35.00  71.00   0.50    0.52    --  107.75 -61.00-150.00   72
 40  \w     45.00  70.00   0.50    0.52    --  107.75 -77.00 -90.00   50
 41  \w     42.00  67.00   0.50    0.52    --  107.75-118.00 -65.29   50
 42  \w     35.00 112.00   0.50    0.52    --  107.75-125.00 -90.00  154
 43  \w     46.00  74.00   0.50    0.52    --  107.75-125.00-150.00   56
 44  \w     35.00 106.00   0.50    0.52    --  107.75 -94.00-150.00  142
 45  \w     35.00  67.00   0.50    0.52    --  107.75 -94.00-120.00   64
 46  \w     35.00  86.00   0.50    0.52    --  107.75 -94.00 -60.00  102
 47  \w     35.00  65.00   0.50    0.52    --  107.75 -61.00 -60.00   60
 48  \w     35.00  69.00   0.50    0.52    --  107.75 -61.00  90.00   68
 49  \w     43.00  68.00   0.50    0.52    --  107.75 -61.00 120.00   50
 50  \w     36.00  73.00   0.50    0.52    --  107.75-100.00 108.47   74
 51  \w     35.00  70.00   0.50    0.52    --  107.75 -61.00 150.00   70
 52  \w     35.00  68.00   0.50    0.52    --  107.75 -94.00 150.00   66
 53  \w    -21.00  73.00   0.50    0.13    --   47.82 -83.00 165.00  188
 54  \w    -26.00  26.00   0.50    0.13    --   47.82 -19.00 150.00  104
 55  \w    -73.00  25.00   0.50    0.13    --  -47.82  83.00 -73.00  196
 56  \w   -119.00 -73.00   0.50    0.13    --  -47.82-125.00-150.00   92
 57  \w   -119.00 -73.00   0.50    0.13    --  -47.82-125.00 -60.00   92
 58  \w   -159.00 -79.00   0.50    0.52    --  -86.25 -83.00 165.00  160
 59  \w   -112.00 -13.00   0.50    0.52    --  -86.25  83.00 -73.00  198
 60  \w     92.00 129.00   0.50    0.52    --  107.75  61.00-120.00   74
 61  \w     89.00 132.00   0.50    0.52    --  107.75  77.00-150.00   86
 62  \w     85.00 155.00   0.50    0.52    --  107.75  77.00-120.00  140
;
_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      0.0697711000
_diffrn_orient_matrix_UB_12      -0.0684690000
_diffrn_orient_matrix_UB_13      0.1028690000
_diffrn_orient_matrix_UB_21      -0.1348749000
_diffrn_orient_matrix_UB_22      -0.0713837000
_diffrn_orient_matrix_UB_23      -0.0454408000
_diffrn_orient_matrix_UB_31      0.0884789000
_diffrn_orient_matrix_UB_32      -0.0548179000
_diffrn_orient_matrix_UB_33      -0.0693141000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30434
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.069
_diffrn_reflns_theta_min         4.992
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.450
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50669
_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            yellow
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00309(14)
_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   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0451P)^2^+0.5525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2957
_reflns_number_total             3089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01255d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7719170.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719170
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.443
_oxdiff_exptl_absorpt_empirical_full_min 0.517
_oxdiff_exptl_absorpt_empirical_full_max 2.191
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
019545a111949325c3e226f773f90c96290004001b1
;
_diffrn_oxdiff_digest_hkl
;
01cee9ce180d658c98af4fc7b7e887201818af
;
_shelx_res_checksum              81175
_shelx_hkl_checksum              42866