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_1576755
_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
_audit_creation_date             2025-10-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-10-25 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                86.417(18)
_cell_angle_beta                 86.14(2)
_cell_angle_gamma                88.66(3)
_cell_formula_units_Z            1
_cell_length_a                   4.4784(19)
_cell_length_b                   5.3235(15)
_cell_length_c                   16.340(3)
_cell_measurement_reflns_used    1202
_cell_measurement_temperature    193.00(10)
_cell_measurement_theta_max      71.4470
_cell_measurement_theta_min      2.7130
_cell_volume                     387.8(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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      193.00(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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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     40.00  65.00   0.50    0.47    --   74.97-125.00-150.00   50
  2  \w     34.00  60.00   0.50    0.47    --   75.32-125.00-120.00   52
  3  \w     69.00  99.00   0.50    0.47    --   75.32-125.00 -90.00   60
  4  \w     61.00  88.00   0.50    0.47    --   75.32-105.00 112.00   54
  5  \w     23.00  50.00   0.50    0.47    --   60.40-105.00 112.00   54
  6  \w     57.00  82.00   0.50    0.47    --   75.32-125.00  30.00   50
  7  \w     69.00  94.00   0.50    0.47    --   74.97-125.00   0.00   50
  8  \w     72.00 117.00   0.50    0.47    --   74.97  15.00  60.00   90
  9  \w   -103.00 -51.00   0.50    0.47    --  -60.77 -15.00   0.00  104
 10  \w   -105.00 -48.00   0.50    0.47    --  -60.77 -15.00-120.00  114
 11  \w   -103.00 -44.00   0.50    0.47    --  -60.77 -15.00-180.00  118
 12  \w   -120.00 -77.00   0.50    0.47    --  -73.82 -15.00-150.00   86
 13  \w   -115.00 -59.00   0.50    0.47    --  -73.82 -15.00 -90.00  112
 14  \w   -111.00 -65.00   0.50    0.47    --  -75.45 -15.00  60.00   92
 15  \w    -98.00 -58.00   0.50    0.47    --  -75.45 -15.00  90.00   80
 16  \w   -106.00 -43.00   0.50    0.47    --  -60.77 -15.00 120.00  126
 17  \w   -108.00 -59.00   0.50    0.47    --  -75.45 -15.00 150.00   98
 18  \w    -75.00 -24.00   0.50    0.47    --  -60.77 125.00 -60.00  102
 19  \w    -79.00 -52.00   0.50    0.47    --  -73.82 125.00-150.00   54
 20  \w    -97.00 -39.00   0.50    0.47    --  -75.45 125.00 -30.00  116
 21  \w    -96.00 -33.00   0.50    0.47    --  -75.45 125.00-120.00  126
 22  \w    -56.00 -21.00   0.50    0.47    --  -60.77 125.00 -30.00   70
 23  \w    -63.00 -38.00   0.50    0.47    --  -78.89 117.00-146.62   50
 24  \w    -74.00 -31.00   0.50    0.47    --  -73.82 125.00   0.00   86
 25  \w    -90.00 -46.00   0.50    0.47    --  -78.89 116.00 -77.54   88
 26  \w    -97.00 -50.00   0.50    0.47    --  -78.89 116.00  51.07   94
 27  \w    -99.00 -67.00   0.50    0.47    --  -78.89 123.00 123.73   64
 28  \w    -98.00 -54.00   0.50    0.47    --  -78.89 120.00 173.65   88
 29  \w    -80.00 -44.00   0.50    0.47    --  -75.45 125.00  90.00   72
 30  \w    -71.00 -46.00   0.50    0.47    --  -60.77 105.00-147.00   50
 31  \w    -85.00 -60.00   0.50    0.47    --  -75.45 105.00-147.00   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      -0.1579802000
_diffrn_orient_matrix_UB_12      -0.0079539000
_diffrn_orient_matrix_UB_13      0.0868144000
_diffrn_orient_matrix_UB_21      -0.2426304000
_diffrn_orient_matrix_UB_22      -0.1688240000
_diffrn_orient_matrix_UB_23      -0.0285947000
_diffrn_orient_matrix_UB_31      0.1873213000
_diffrn_orient_matrix_UB_32      -0.2356729000
_diffrn_orient_matrix_UB_33      0.0246698000
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3586
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.715
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69753
_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    1.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0847
_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^)+(0.1000P)^2^+0.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                636
_reflns_number_total             1332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2i-193k
_cod_database_code               1576755
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O F'
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.824
_reflns_odcompleteness_completeness 96.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F1A-C1 \\sim F1-C1
 with sigma of 0.02
 F2-C1 \\sim F2A-C1
 with sigma of 0.02
 F3-C1 \\sim F3A-C1
 with sigma of 0.02
3. Rigid bond restraints
 F1A, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
F1A \\sim F2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
F3A \\sim F3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
F2A \\sim F3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
5. Others
 Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F3)=Sof(F2)=FVAR(1)
 Fixed Sof: F1(0.75) F1A(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
6.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
;
_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 2.415
_oxdiff_exptl_absorpt_empirical_full_min 0.449