Enhancing the photocatalytic efficiency and stability of CsPbBr3 nanocrystals for visible-light driven aerobic diaryl thio/seleno etherification
Mathuri, Ashis; Pal, Buddhadeb; Pramanik, Milan; Manna, Anupam; Mal, Prasenjit; Catalysis Science & Technology 14 (2024) 183–189; doi:10.1039/D3CY01478A

data_1570384
_publ_section_title
;
 Enhancing the photocatalytic efficiency and stability of CsPbBr3
 nanocrystals for visible-light driven aerobic diaryl thio/seleno
 etherification
;
_journal_issue                   1
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              183
_journal_page_last               189
_journal_paper_doi               10.1039/D3CY01478A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C15 H12 F4 O3 S'
_chemical_formula_sum            'C15 H12 F4 O3 S'
_chemical_formula_weight         348.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-05
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-09-05 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.667(4)
_cell_angle_beta                 105.074(4)
_cell_angle_gamma                107.794(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9500(4)
_cell_length_b                   9.8071(6)
_cell_length_c                   11.6221(5)
_cell_measurement_reflns_used    8873
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5420
_cell_measurement_theta_min      3.6300
_cell_volume                     724.72(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.799
_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    -18.00  38.00   0.50    2.88    --    3.51 -96.00  43.00  112
  2  \w    -18.00  30.00   0.50    2.88    --   -4.29 -96.00  43.00   96
  3  \w    -15.00  39.00   0.50    2.88    --    3.51 -99.00   0.00  108
  4  \w    -59.00  15.00   0.50    2.88    --    3.51 -57.00-150.00  148
  5  \w    -42.00  19.00   0.50    2.88    --   -4.29 -77.00 -60.00  122
  6  \w    -38.00  19.00   0.50    2.88    --   -4.29 -77.00 120.00  114
  7  \w    -24.00  18.00   0.50    2.88    --   -4.29  77.00  60.00   84
  8  \w    -15.00  14.00   0.50    2.88    --   -4.29  77.00 150.00   58
  9  \w     -4.00  59.00   0.50    2.88    --   -4.29  37.00 150.00  126
 10  \w      6.00  32.00   0.50    2.88    --   -4.29 -99.00 150.00   52
 11  \w    -15.00  10.00   0.50    2.88    --   -4.29 -99.00  60.00   50
 12  \w    -27.00  18.00   0.50    2.88    --   -4.29  77.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0595442000
_diffrn_orient_matrix_UB_12      0.0446814000
_diffrn_orient_matrix_UB_13      0.0082814000
_diffrn_orient_matrix_UB_21      -0.0667584000
_diffrn_orient_matrix_UB_22      -0.0234515000
_diffrn_orient_matrix_UB_23      -0.0589326000
_diffrn_orient_matrix_UB_31      -0.0666356000
_diffrn_orient_matrix_UB_32      -0.0572763000
_diffrn_orient_matrix_UB_33      0.0222009000
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13243
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.485
_diffrn_reflns_theta_min         3.649
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0391P)^2^+0.3655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3138
_reflns_number_total             3515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cy01478a2.cif
_cod_data_source_block           pm_am_958_auto
_cod_depositor_comments          'Adding full bibliography for 1570384.cif.'
_cod_database_code               1570384
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         ' C H S O F'
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.946
_diffrn_oxdiff_digest_frames
;
010f8604dbf567c50d3375236234ae775f000255a02
;
_diffrn_oxdiff_digest_hkl
;
012f0455775ee4c313bd00b10df488c91c24d5
;
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00M(H00M)
2.b Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00L(H00D,H00E,H00F), C00N(H00G,H00I,H00K)
;
_shelx_res_checksum              19020
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.645