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_1576752
_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'
_chemical_formula_sum            'C18 H8 F6'
_chemical_formula_weight         338.24
_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             2025-10-07
_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                67.196(5)
_cell_angle_beta                 86.035(3)
_cell_angle_gamma                78.018(5)
_cell_formula_units_Z            3
_cell_length_a                   7.7000(3)
_cell_length_b                   12.7133(10)
_cell_length_c                   12.8164(5)
_cell_measurement_reflns_used    4914
_cell_measurement_temperature    299.74(10)
_cell_measurement_theta_max      71.5650
_cell_measurement_theta_min      3.7310
_cell_volume                     1131.27(12)
_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      299.74(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 0.990
_diffrn_measured_fraction_theta_max 0.956
_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     43.00  99.00   0.50    0.07    --   74.97-125.00 150.00  112
  2  \w     38.00  93.00   0.50    0.07    --   74.97-125.00  60.00  110
  3  \w     39.00  72.00   0.50    0.07    --   60.40-125.00   0.00   66
  4  \w     53.00  99.00   0.50    0.07    --   74.97-125.00   0.00   92
  5  \w     64.00  92.00   0.50    0.07    --   79.83-108.00  -1.94   56
  6  \w     52.00  78.00   0.50    0.07    --   75.32-125.00 -30.00   52
  7  \w     33.00  99.00   0.50    0.07    --   74.97-125.00-120.00  132
  8  \w     58.00 106.00   0.50    0.07    --   75.32  15.00  30.00   96
  9  \w     58.00 102.00   0.50    0.07    --   75.32  15.00 -90.00   88
 10  \w   -106.00 -44.00   0.50    0.07    --  -60.77 -15.00 -90.00  124
 11  \w    -89.00 -64.00   0.50    0.07    --  -60.77 -15.00-120.00   50
 12  \w   -104.00 -52.00   0.50    0.07    --  -60.77 -15.00-150.00  104
 13  \w   -115.00 -56.00   0.50    0.07    --  -73.82 -15.00-120.00  118
 14  \w   -103.00 -66.00   0.50    0.07    --  -60.77 -15.00 -30.00   74
 15  \w   -103.00 -50.00   0.50    0.07    --  -60.77 -15.00 120.00  106
 16  \w    -83.00 -43.00   0.50    0.07    --  -60.77 -15.00 150.00   80
 17  \w   -119.00 -57.00   0.50    0.07    --  -73.82 -15.00  90.00  124
 18  \w   -119.00 -61.00   0.50    0.07    --  -75.45 -15.00  30.00  116
 19  \w   -118.00 -61.00   0.50    0.07    --  -75.45 -15.00 -30.00  114
 20  \w   -114.00 -64.00   0.50    0.07    --  -75.45 -15.00-180.00  100
 21  \w    -97.00 -59.00   0.50    0.07    --  -78.89 116.00  27.58   76
 22  \w    -66.00 -40.00   0.50    0.07    --  -78.89 121.00 -59.61   52
 23  \w    -73.00 -22.00   0.50    0.07    --  -60.77 125.00   0.00  102
 24  \w    -76.00 -51.00   0.50    0.07    --  -78.89 121.00  18.12   50
 25  \w    -60.00 -23.00   0.50    0.07    --  -60.77 125.00  60.00   74
 26  \w    -62.00 -37.00   0.50    0.07    --  -78.89 118.00  42.31   50
 27  \w    -97.00 -46.00   0.50    0.07    --  -78.89 118.00  94.58  102
 28  \w    -98.00 -73.00   0.50    0.07    --  -78.89 120.00 139.04   50
 29  \w    -70.00 -39.00   0.50    0.07    --  -60.77 125.00 120.00   62
 30  \w    -62.00 -36.00   0.50    0.07    --  -78.00 121.00 116.35   52
 31  \w    -97.00 -71.00   0.50    0.07    --  -78.89 117.00 -32.21   52
 32  \w    -96.00 -37.00   0.50    0.07    --  -78.89 116.00-125.14  118
 33  \w    -97.00 -40.00   0.50    0.07    --  -78.89 117.00-165.89  114
;
_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      -0.0954442000
_diffrn_orient_matrix_UB_12      -0.0465110000
_diffrn_orient_matrix_UB_13      0.1135561000
_diffrn_orient_matrix_UB_21      0.0750953000
_diffrn_orient_matrix_UB_22      -0.1257203000
_diffrn_orient_matrix_UB_23      0.0099825000
_diffrn_orient_matrix_UB_31      0.1645893000
_diffrn_orient_matrix_UB_32      -0.0023680000
_diffrn_orient_matrix_UB_33      0.0633310000
_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  0.0271
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13819
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.624
_diffrn_reflns_theta_min         3.742
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94670
_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    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1233P)^2^+0.2002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2632
_reflns_number_total             4359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2h
_cod_database_code               1576752
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H F'
_diffrn_oxdiff_digest_hkl
;
43a64cd4dc2ec0d1ec3375c2282836709a5157
;
_reflns_odcompleteness_completeness 99.14
_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
 F3-C1 \\sim F3A-C1
 with sigma of 0.02
 F2A-C1 \\sim F2-C1
 with sigma of 0.02
 F1-C1 \\sim F1A-C1
 with sigma of 0.02
 F7-C27 \\sim F7A-C27
 with sigma of 0.02
 F9-C27 \\sim F9A-C27
 with sigma of 0.02
 F8A-C27 \\sim F8-C27
 with sigma of 0.02
 F5-C18 \\sim F5A-C18
 with sigma of 0.02
 F4-C18 \\sim F4A-C18
 with sigma of 0.02
 F6-C18 \\sim F6A-C18
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 2A
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F8A)=Sof(F9A)=Sof(F7A)=1-FVAR(2)
 Sof(F7)=Sof(F9)=Sof(F8)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C22(H22), C23(H23), C3(H3), C13(H13), C15(H15), C16(H16),
 C12(H12), C4(H4), C25(H25), C26(H26)
5.b Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C12)
;
_shelx_res_checksum              24062
_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 1.340
_oxdiff_exptl_absorpt_empirical_full_min 0.462