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_1576757
_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 H8 F6 O2'
_chemical_formula_sum            'C18 H8 F6 O2'
_chemical_formula_weight         370.24
_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             2025-09-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.824(5)
_cell_angle_beta                 91.106(3)
_cell_angle_gamma                90.882(3)
_cell_formula_units_Z            4
_cell_length_a                   6.9786(2)
_cell_length_b                   15.6479(10)
_cell_length_c                   15.8333(7)
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    299.95(10)
_cell_measurement_theta_max      68.5720
_cell_measurement_theta_min      2.9100
_cell_volume                     1654.29(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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     48.00  79.00   0.50    2.11    --   60.40-125.00 120.00   62
  2  \w     42.00  83.00   0.50    2.11    --   60.40  15.00-180.00   82
  3  \w     67.00  93.00   0.50    2.11    --   60.40  15.00 -30.00   52
  4  \w     19.00  53.00   0.50    2.11    --   60.40-125.00 -90.00   68
  5  \w     42.00  72.00   0.50    2.11    --   60.40-125.00 -60.00   60
  6  \w     40.00  95.00   0.50    2.11    --   60.40  15.00 -60.00  110
  7  \w     26.00  77.00   0.50    2.11    --   60.40-125.00   0.00  102
  8  \w     45.00 105.00   0.50    2.11    --   60.40  15.00-150.00  120
  9  \w     24.00  84.00   0.50    2.11    --   60.40-125.00  60.00  120
 10  \w     42.00  86.00   0.50    2.11    --   60.40  15.00-120.00   88
 11  \w    -93.00 -48.00   0.50    2.11    --  -60.77 -15.00   0.00   90
 12  \w    -67.00 -31.00   0.50    2.11    --  -73.82 125.00 150.00   72
 13  \w    -60.00 -31.00   0.50    2.11    --  -73.82 125.00  60.00   58
 14  \w   -108.00 -35.00   0.50    2.11    --  -74.00 139.00 -99.14  146
 15  \w     49.00  96.00   0.50    2.11    --   74.97-125.00-150.00   94
 16  \w     37.00  99.00   0.50    2.11    --   74.97-125.00 -30.00  124
 17  \w     55.00 121.00   0.50    2.11    --   74.97  15.00 120.00  132
 18  \w     56.00 116.00   0.50    2.11    --   74.97  15.00  60.00  120
 19  \w     74.00  99.00   0.50    2.11    --   75.32-125.00 120.00   50
 20  \w     55.00  81.00   0.50    2.11    --   75.32-125.00  30.00   52
 21  \w     78.00 120.00   0.50    2.11    --   75.32  15.00 -30.00   84
 22  \w     56.00 119.00   0.50    2.11    --   75.32  15.00-150.00  126
 23  \w     53.00  99.00   0.50    2.11    --   75.32-125.00  90.00   92
 24  \w     33.00  66.00   0.50    2.11    --   75.32-125.00 150.00   66
 25  \w   -118.00 -83.00   0.50    2.11    --  -75.45 -15.00-120.00   70
 26  \w   -120.00 -59.00   0.50    2.11    --  -75.45 -15.00-180.00  122
 27  \w    -99.00 -38.00   0.50    2.11    --  -75.45 125.00 -30.00  122
 28  \w    -71.00 -45.00   0.50    2.11    --  -78.89 120.00 103.63   52
 29  \w    -98.00 -55.00   0.50    2.11    --  -78.89 118.00-153.33   86
 30  \w    -64.00 -39.00   0.50    2.11    --  -78.89 116.00 178.76   50
 31  \w    -97.00 -71.00   0.50    2.11    --  -78.89 116.00 178.76   52
 32  \w    -97.00 -52.00   0.50    2.11    --  -78.89 116.00 163.07   90
 33  \w     59.00  97.00   0.50    2.11    --   79.83-114.00 142.38   76
 34  \w     54.00  80.00   0.50    2.11    --   79.83-115.00 106.43   52
 35  \w     72.00  97.00   0.50    2.11    --   79.83-114.00-176.41   50
;
_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      0.0250826000
_diffrn_orient_matrix_UB_12      -0.0502849000
_diffrn_orient_matrix_UB_13      -0.0981876000
_diffrn_orient_matrix_UB_21      0.0024546000
_diffrn_orient_matrix_UB_22      -0.0892980000
_diffrn_orient_matrix_UB_23      0.0227057000
_diffrn_orient_matrix_UB_31      -0.2194055000
_diffrn_orient_matrix_UB_32      -0.0090177000
_diffrn_orient_matrix_UB_33      -0.0135123000
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19488
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         2.917
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75484
_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    1.487
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.1311
_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^)+(0.0800P)^2^+1.8347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2949
_refine_ls_wR_factor_ref         0.3185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3510
_reflns_number_total             5775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2i-300k
_cod_database_code               1576757
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H '
_diffrn_oxdiff_ac3_digest_hkl    41c2a6c6f6971ea9a04cc447a60d6ea174b7cd
_diffrn_oxdiff_digest_hkl
;
4386e7aacc01afcb6a695702f0ef8d3fb2b9d1
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 F5, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F10, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C4(H4), C13(H13), C3(H3), C35(H35), C14(H14), C34(H34),
 C31(H31), C17(H17), C32(H32), C16(H16), C25(H25), C24(H24), C22(H22), C21(H21)
3.b Fitted hexagon refined as free rotating group:
 C20(C25,C24,C23,C22,C21)
;
_shelx_res_checksum              25244
_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 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.598