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_1576747
_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             2025-08-31
_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                102.490(5)
_cell_angle_beta                 90.921(4)
_cell_angle_gamma                91.588(4)
_cell_formula_units_Z            2
_cell_length_a                   5.7176(3)
_cell_length_b                   8.1893(5)
_cell_length_c                   16.8245(10)
_cell_measurement_reflns_used    3533
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.9100
_cell_measurement_theta_min      2.6730
_cell_volume                     768.64(8)
_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      N~2~
_diffrn_ambient_temperature      173.00(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 0.980
_diffrn_measured_fraction_theta_max 0.927
_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   -106.00 -46.00   0.50    0.10    --  -60.46 -15.00   0.00  120
  2  \w   -119.00 -70.00   0.50    0.10    --  -73.82 -15.00 -30.00   98
  3  \w   -100.00 -59.00   0.50    0.10    --  -73.82 -15.00 -90.00   82
  4  \w   -110.00 -58.00   0.50    0.10    --  -73.82 -15.00-150.00  104
  5  \w    -83.00 -25.00   0.50    0.10    --  -60.46 125.00 -60.00  116
  6  \w    -81.00 -56.00   0.50    0.10    --  -75.26 122.00 -12.00   50
  7  \w    -88.00 -63.00   0.50    0.10    --  -73.82 122.00 -12.00   50
  8  \w    -98.00 -48.00   0.50    0.10    --  -78.89 121.00-125.39  100
  9  \w    -65.00 -39.00   0.50    0.10    --  -60.46 122.00 -12.00   52
 10  \w    -99.00 -48.00   0.50    0.10    --  -75.26 125.00  60.00  102
 11  \w    -97.00 -41.00   0.50    0.10    --  -78.89 117.00 116.17  112
 12  \w    -84.00 -58.00   0.50    0.10    --  -78.89 121.00 103.55   52
 13  \w     54.00 102.00   0.50    0.10    --   60.10  15.00 150.00   96
 14  \w     57.00 120.00   0.50    0.10    --   75.12  15.00 120.00  126
 15  \w     41.00  74.00   0.50    0.10    --   60.10  15.00  30.00   66
 16  \w     40.00  88.00   0.50    0.10    --   60.10  15.00 -60.00   96
 17  \w     46.00  90.00   0.50    0.10    --   60.10  15.00-120.00   88
 18  \w     56.00 120.00   0.50    0.10    --   75.12  15.00-180.00  128
 19  \w     59.00 118.00   0.50    0.10    --   75.12  15.00-120.00  118
 20  \w     55.00  97.00   0.50    0.10    --   79.83-114.00  39.09   84
 21  \w     43.00  95.00   0.50    0.10    --   74.97-125.00 120.00  104
 22  \w     48.00  74.00   0.50    0.10    --   60.10-125.00 150.00   52
 23  \w     40.00  66.00   0.50    0.10    --   75.12-125.00  90.00   52
 24  \w     27.00  53.00   0.50    0.10    --   60.10-125.00 -30.00   52
 25  \w     51.00  76.00   0.50    0.10    --   75.12-125.00  30.00   50
 26  \w     37.00  98.00   0.50    0.10    --   75.12-125.00   0.00  122
 27  \w     51.00  76.00   0.50    0.10    --   75.12-125.00 -30.00   50
 28  \w     44.00  84.00   0.50    0.10    --   75.12-125.00 -60.00   80
 29  \w     38.00  74.00   0.50    0.10    --   74.97-122.00 -94.00   72
 30  \w     37.00  71.00   0.50    0.10    --   60.10-122.00 -94.00   68
 31  \w     35.00  98.00   0.50    0.10    --   74.97-125.00-120.00  126
 32  \w     56.00  82.00   0.50    0.10    --   75.12-125.00-150.00   52
 33  \w     25.00  72.00   0.50    0.10    --   60.10-125.00-180.00   94
;
_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      -0.1161658000
_diffrn_orient_matrix_UB_12      0.1489889000
_diffrn_orient_matrix_UB_13      0.0554795000
_diffrn_orient_matrix_UB_21      -0.0639133000
_diffrn_orient_matrix_UB_22      0.0704848000
_diffrn_orient_matrix_UB_23      -0.0750530000
_diffrn_orient_matrix_UB_31      -0.2347603000
_diffrn_orient_matrix_UB_32      -0.0999873000
_diffrn_orient_matrix_UB_33      -0.0094562000
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8614
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.046
_diffrn_reflns_theta_min         2.691
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55758
_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    1.600
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0608
_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^)+(0.1129P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1849
_reflns_number_total             2889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2i-173k
_cod_database_code               1576747
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O'
_reflns_odcompleteness_completeness 98.21
_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.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P)
;
_shelx_res_checksum              6590
_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 1.800
_oxdiff_exptl_absorpt_empirical_full_min 0.628