CsPbBr3 perovskite quantum dots as a visible light photocatalyst for cyclisation of diamines and amino alcohols: an efficient approach to synthesize imidazolidines, fused-imidazolidines and oxazolidines
Gurung, Bikram; Pradhan, Sajan; Sharma, Debesh; Bhujel, Deshaj; Basel, Siddhant; Chettri, Shivanand; Rasaily, Sagarmani; Pariyar, Anand; Tamang, Sudarsan; Catalysis Science & Technology 12 (2022) 5891–5898; doi:10.1039/D2CY00799A

data_1567491
_publ_section_title
;
 CsPbBr3 perovskite quantum dots as a visible light photocatalyst for
 cyclisation of diamines and amino alcohols: an efficient approach to
 synthesize imidazolidines, fused-imidazolidines and oxazolidines
;
_journal_issue                   19
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5891
_journal_page_last               5898
_journal_paper_doi               10.1039/D2CY00799A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C22 H20 Cl2 N2 O2 S'
_chemical_formula_weight         447.36
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 151.09(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.213(5)
_cell_length_b                   6.0771(2)
_cell_length_c                   30.525(6)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.9060
_cell_measurement_theta_min      70.7400
_cell_volume                     2082(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9326
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            6932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.757
_diffrn_reflns_theta_min         3.915
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.918
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0585
_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^)+(0.1123P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3051
_reflns_number_total             3926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cy00799a2.cif
_cod_data_source_block           cp_sbd_18final
_cod_depositor_comments          'Adding full bibliography for 1567491.cif.'
_cod_original_cell_volume        2082.0(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567491
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.610
_shelx_res_checksum              74487