Synthesis of photoresponsive and photoemissive ultrathin 2D nanosheets of In2S3 achieved through a new single source molecular precursor
Karmakar, Gourab; Tyagi, Adish; Shah, Alpa Y.; Kumbhare, Liladhar B.; Wadawale, A. P.; Kedarnath, G.; Singh, Vishal; RSC Advances 12 (2022) 27292–27299; doi:10.1039/D2RA05000E

data_7245572
_publ_section_title
;
 Synthesis of photoresponsive and photoemissive ultrathin 2D nanosheets of
 In2S3 achieved through a new single source molecular precursor
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              27292
_journal_page_last               27299
_journal_paper_doi               10.1039/D2RA05000E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C10 H24 Cl In N2 S2'
_chemical_formula_weight         386.70
_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     iterative
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-27 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.915(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6094(6)
_cell_length_b                   12.8828(7)
_cell_length_c                   11.8236(6)
_cell_measurement_reflns_used    4843
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.3930
_cell_measurement_theta_min      5.1020
_cell_volume                     1596.51(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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.944
_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   -112.00 -28.00   0.50    0.05    --  -47.82 -70.00 114.00  168
  2  \w    -66.00 -31.00   0.50    0.05    --  -47.82  70.00-113.00   70
  3  \w     28.00 108.00   0.50    0.05    --   47.82  70.00-113.00  160
  4  \w    -18.00  68.00   0.50    0.05    --   47.82 -70.00 114.00  172
  5  \w    -87.00 -25.00   0.50    0.07    --  -86.25  70.00-113.00  124
  6  \w   -145.00 -66.00   0.50    0.07    --  -86.25 -70.00 114.00  158
  7  \w     39.00  86.00   0.50    0.07    --  107.74 -70.00 114.00   94
  8  \w     89.00 172.00   0.50    0.07    --  107.74  70.00-113.00  166
  9  \w    -31.00  -4.00   0.50    0.05    --   10.00 113.00  51.95   54
 10  \w     14.00  43.00   0.50    0.05    --   42.00  89.00 -58.30   58
 11  \w     13.00  42.00   0.50    0.05    --   42.00  91.00  50.85   58
 12  \w     16.00  42.00   0.50    0.05    --   42.00  84.00-179.68   52
 13  \w    -27.00  12.00   0.50    0.05    --  -47.82  70.00-113.00   78
 14  \w    100.00 131.00   0.50    0.05    --   58.00  75.00  48.21   62
 15  \w     36.00  88.00   0.50    0.05    --   58.00  75.00  48.21  104
 16  \w     82.00 126.00   0.50    0.05    --   62.00  73.00 173.90   88
 17  \w     41.00  79.00   0.50    0.05    --   62.00  73.00 173.90   76
 18  \w   -159.00 -63.00   0.50    0.07    --  -86.25 -77.00  30.00  192
 19  \w   -159.00 -63.00   0.50    0.07    --  -86.25 -77.00  60.00  192
 20  \w   -157.00 -65.00   0.50    0.07    --  -86.25 -72.00  -2.49  184
 21  \w   -152.00-105.00   0.50    0.07    --  -86.25 -74.00 -80.96   94
 22  \w    -95.00 -65.00   0.50    0.07    --  -86.25 -74.00 -80.96   60
 23  \w   -157.00 -64.00   0.50    0.07    --  -86.25 -75.00-169.73  186
 24  \w   -157.00 -63.00   0.50    0.07    --  -86.25 -80.00-127.60  188
 25  \w   -157.00 -62.00   0.50    0.07    --  -86.25 -80.00-107.06  190
 26  \w   -159.00 -64.00   0.50    0.07    --  -86.25 -76.00 146.57  190
 27  \w   -155.00 -62.00   0.50    0.07    --  -86.25 -80.00 -34.98  186
 28  \w     95.00 178.00   0.50    0.07    --  107.74  37.00  60.00  166
 29  \w     38.00 111.00   0.50    0.07    --  107.74-125.00  30.00  146
 30  \w     36.00 111.00   0.50    0.07    --  107.74-125.00  90.00  150
 31  \w     35.00 106.00   0.50    0.07    --  107.74 -99.00-150.00  142
 32  \w     35.00 106.00   0.50    0.07    --  107.74-125.00   0.00  142
 33  \w     36.00 101.00   0.50    0.07    --  107.74 -99.00 -90.00  130
 34  \w     36.00 106.00   0.50    0.07    --  107.74 -99.00  90.00  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      0.0403456000
_diffrn_orient_matrix_UB_12      -0.0946005000
_diffrn_orient_matrix_UB_13      -0.0656994000
_diffrn_orient_matrix_UB_21      0.1305834000
_diffrn_orient_matrix_UB_22      -0.0010683000
_diffrn_orient_matrix_UB_23      0.0779546000
_diffrn_orient_matrix_UB_31      -0.0540754000
_diffrn_orient_matrix_UB_32      -0.0731422000
_diffrn_orient_matrix_UB_33      0.0836749000
_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  0.0984
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24188
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.580
_diffrn_reflns_theta_min         4.218
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49034
_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    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0641P)^2^+9.7281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2511
_reflns_number_total             3209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05000e2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245572
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.304
_shelx_estimated_absorpt_t_max   0.508
_oxdiff_exptl_absorpt_empirical_full_min 0.499
_oxdiff_exptl_absorpt_empirical_full_max 1.901
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
01c0d5f30ef93969ac331edea0da100c31000361c62
;
_diffrn_oxdiff_digest_hkl
;
012815bc318f68f353a060b221bcf1dd503856
;
_shelx_res_checksum              95383