Organic-inorganic perovskite ferroelectric catalytic selective alkyne coupling under ultrasound sonication.
Qi, Jun-Chao; Chen, Xiao-Gang; Wang, Zhen-Yu; Tang, Yuan-Yuan; Song, Xian-Jiang; Qin, Yan; Lv, Hui-Peng; Xiong, Ren-Gen; Liao, Wei-Qiang; Chemical science 17 (2026) 1792–1800; doi:10.1039/d5sc07784b

data_1576745
_publ_section_title
;
 Organic-inorganic perovskite ferroelectric catalytic selective alkyne
 coupling under ultrasound sonication.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1792
_journal_page_last               1800
_journal_paper_doi               10.1039/d5sc07784b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C18 H14'
_chemical_formula_sum            'C18 H14'
_chemical_formula_weight         230.29
_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
_audit_creation_date             2025-08-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-08-31 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.674(16)
_cell_angle_beta                 108.090(18)
_cell_angle_gamma                98.755(14)
_cell_formula_units_Z            2
_cell_length_a                   7.9679(14)
_cell_length_b                   9.1231(15)
_cell_length_c                   9.592(2)
_cell_measurement_reflns_used    2118
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      70.7650
_cell_measurement_theta_min      5.9360
_cell_volume                     648.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      275(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.934
_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    -87.00 -47.00   0.50    0.71    --  -60.77 -15.00 120.00   80
  2  \w    -95.00 -55.00   0.50    0.71    --  -60.77 -15.00  30.00   80
  3  \w   -101.00 -68.00   0.50    0.71    --  -60.77 -15.00   0.00   66
  4  \w   -116.00 -59.00   0.50    0.71    --  -75.45 -15.00   0.00  114
  5  \w   -104.00 -52.00   0.50    0.71    --  -60.77 -15.00 -60.00  104
  6  \w   -115.00 -89.00   0.50    0.71    --  -75.45 -15.00-120.00   52
  7  \w    -93.00 -43.00   0.50    0.71    --  -60.77 -15.00-120.00  100
  8  \w    -85.00 -60.00   0.50    0.71    --  -75.45 101.00-164.00   50
  9  \w    -57.00 -32.00   0.50    0.71    --  -60.77 125.00 -90.00   50
 10  \w    -99.00 -42.00   0.50    0.71    --  -75.45 125.00 -60.00  114
 11  \w    -98.00 -72.00   0.50    0.71    --  -78.89 120.00  51.39   52
 12  \w    -65.00 -39.00   0.50    0.71    --  -78.89 120.00  51.39   52
 13  \w    -65.00 -40.00   0.50    0.71    --  -78.00 121.00  91.50   50
 14  \w    -87.00 -43.00   0.50    0.71    --  -73.82 125.00 120.00   88
 15  \w    -99.00 -73.00   0.50    0.71    --  -78.00 121.00  91.50   52
 16  \w    -83.00 -47.00   0.50    0.71    --  -78.89 117.00-118.25   72
 17  \w    -97.00 -48.00   0.50    0.71    --  -78.89 116.00-155.53   98
 18  \w    -66.00 -22.00   0.50    0.71    --  -60.77 101.00-164.00   88
 19  \w    -73.00 -47.00   0.50    0.71    --  -73.82 101.00-164.00   52
 20  \w     55.00  87.00   0.50    0.71    --   74.97  15.00  60.00   64
 21  \w     55.00 114.00   0.50    0.71    --   74.97  15.00 -30.00  118
 22  \w     82.00 119.00   0.50    0.71    --   75.32  15.00-180.00   74
 23  \w     57.00 118.00   0.50    0.71    --   75.32  15.00-120.00  122
 24  \w     88.00 114.00   0.50    0.71    --   74.97  15.00 -90.00   52
 25  \w     58.00  84.00   0.50    0.71    --   74.97-101.00  90.00   52
 26  \w     33.00  60.00   0.50    0.71    --   75.32-125.00 150.00   54
 27  \w     48.00  74.00   0.50    0.71    --   60.40-125.00  90.00   52
 28  \w     40.00  98.00   0.50    0.71    --   75.32-125.00  60.00  116
 29  \w     33.00  98.00   0.50    0.71    --   75.32-125.00   0.00  130
 30  \w     39.00  65.00   0.50    0.71    --   60.40-125.00 -30.00   52
 31  \w     42.00  90.00   0.50    0.71    --   79.83-107.00  88.47   96
 32  \w     36.00  61.00   0.50    0.71    --   75.32-101.00  90.00   50
 33  \w     22.00  54.00   0.50    0.71    --   60.40-101.00  90.00   64
 34  \w     50.00  99.00   0.50    0.71    --   75.32-125.00-120.00   98
 35  \w     23.00  82.00   0.50    0.71    --   60.40-125.00-180.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0731184000
_diffrn_orient_matrix_UB_12      0.0325556000
_diffrn_orient_matrix_UB_13      0.1280349000
_diffrn_orient_matrix_UB_21      -0.1890445000
_diffrn_orient_matrix_UB_22      -0.0812740000
_diffrn_orient_matrix_UB_23      -0.0984970000
_diffrn_orient_matrix_UB_31      0.0423400000
_diffrn_orient_matrix_UB_32      -0.1486082000
_diffrn_orient_matrix_UB_33      0.0547857000
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7331
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.532
_diffrn_reflns_theta_min         4.897
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
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    1.179
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0589
_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^)+(0.1228P)^2^+0.0552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1320
_reflns_number_total             2437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2c
_cod_database_code               1576745
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H '
_reflns_odcompleteness_completeness 98.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C6(H6), C12(H12), C2(H2), C15(H15), C16(H16), C5(H5), C13(H13), C3(H3)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              86512
_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 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.550