Selenol-containing two-dimensional perovskite promotes visible-light-driven selective reduction of unsaturated ketones
Li, Wenxuan; Liao, Lihao; Yao, Guoying; Liu, Jialong; Zhang, Yilan; Li, Jingpeng; Qiu, Wangzhen; Zeng, Tao; Zhao, Xiaodan; Yang, Zhenyu; Chemical Science  (2026) –; doi:10.1039/D5SC09706A

data_1576848
_publ_section_title
;
 Selenol-containing two-dimensional perovskite promotes
 visible-light-driven selective reduction of unsaturated ketones.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              9168
_journal_page_last               9177
_journal_paper_doi               10.1039/d5sc09706a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'I4 Pb, 2(C2 H8 N Se)'
_chemical_formula_sum            'C4 H16 I4 N2 Pb Se2'
_chemical_formula_weight         964.90
_chemical_name_systematic        SEA2_PbI4
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-14 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.546(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2377(6)
_cell_length_b                   8.7867(4)
_cell_length_c                   8.6139(4)
_cell_measurement_reflns_used    5371
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.4100
_cell_measurement_theta_min      3.3060
_cell_volume                     915.96(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.792
_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    -26.00  61.00   0.50    0.30    --   -7.90  57.00 -95.00  174
  2  \w     -8.00  17.00   0.50    0.30    --   -7.90 -99.00 -30.00   50
  3  \w    -14.00  20.00   0.50    0.30    --   -7.90 -99.00   0.00   68
  4  \w    -81.00 -14.00   0.50    0.30    --   -7.90 -57.00 122.00  134
  5  \w    -17.00  27.00   0.50    0.30    --   -7.90 -99.00 150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0209512000
_diffrn_orient_matrix_UB_12      0.0537123000
_diffrn_orient_matrix_UB_13      -0.0495032000
_diffrn_orient_matrix_UB_21      -0.0543246000
_diffrn_orient_matrix_UB_22      0.0133538000
_diffrn_orient_matrix_UB_23      -0.0392805000
_diffrn_orient_matrix_UB_31      -0.0068626000
_diffrn_orient_matrix_UB_32      0.0587830000
_diffrn_orient_matrix_UB_33      0.0541627000
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.813
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    19.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.499
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0131P)^2^+1.4770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2019
_reflns_number_total             2276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09706a2.cif
_cod_data_source_block           SEA2_PbI4
_cod_depositor_comments          'Adding full bibliography for 1576848.cif.'
_cod_database_code               1576848
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHNSePbI
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C006(H00D,H00E), C007(H00F,H00G)
2.b Idealised Me refined as rotating group:
 N005(H00A,H00B,H00C)
;
_shelx_res_checksum              98914
_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 2.274
_oxdiff_exptl_absorpt_empirical_full_min 0.560