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_1576753
_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         'C16 H8 F2'
_chemical_formula_sum            'C16 H8 F2'
_chemical_formula_weight         238.239
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_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                90
_cell_angle_beta                 91.318(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9352(1)
_cell_length_b                   5.8927(2)
_cell_length_c                   25.1923(8)
_cell_measurement_reflns_used    1917
_cell_measurement_temperature    353.00(10)
_cell_measurement_theta_max      72.0580
_cell_measurement_theta_min      3.5340
_cell_volume                     584.03(3)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      353.00(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 0.9811
_diffrn_measured_fraction_theta_max 0.9208
_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    -36.00 -10.00   0.50    0.30    --  -50.99  66.00 150.00   52
  2  \w    -54.00 -29.00   0.50    0.30    --  -59.12  66.00 150.00   50
  3  \w    -52.00 -27.00   0.50    0.30    --  -77.09  66.00 150.00   50
  4  \w    -48.00 -23.00   0.50    0.30    --  -77.09  61.00  90.00   50
  5  \w    -47.00 -22.00   0.50    0.30    --  -77.09  61.00   0.00   50
  6  \w    -47.00 -22.00   0.50    0.30    --  -77.09  61.00 -30.00   50
  7  \w    -42.00  -3.00   0.50    0.30    --  -59.12  61.00 -60.00   78
  8  \w    -26.00  -1.00   0.50    0.30    --  -59.12  45.00 -60.00   50
  9  \w    -24.00   2.00   0.50    0.30    --  -59.12  45.00-120.00   52
 10  \w    -46.00 -21.00   0.50    0.30    --  -77.09  61.00-180.00   50
 11  \w   -120.00 -81.00   0.50    0.30    --  -77.09 -61.00 -90.00   78
 12  \w   -126.00 -85.00   0.50    0.30    --  -77.09 -66.00  16.00   82
 13  \w     42.00  67.00   0.50    0.30    --   86.57 -77.00  30.00   50
 14  \w     48.00  78.00   0.50    0.30    --   86.57 -77.00  90.00   60
 15  \w     44.00  69.00   0.50    0.30    --   93.57 -77.00  60.00   50
 16  \w     32.00  57.00   0.50    0.30    --   86.57 -66.00  16.00   50
 17  \w     47.00  77.00   0.50    0.30    --   93.57 -77.00   0.00   60
 18  \w     37.00  72.00   0.50    0.30    --   86.57 -77.00 -60.00   70
 19  \w     25.00  59.00   0.50    0.30    --   58.71 -66.00  16.00   68
 20  \w     -2.00  24.00   0.50    0.30    --   51.53 -66.00  16.00   52
 21  \w     -5.00  21.00   0.50    0.30    --   51.53 -45.00  90.00   52
 22  \w    108.00 134.00   0.50    0.30    --   93.57 111.00 150.00   52
 23  \w     93.00 127.00   0.50    0.30    --   86.57  66.00 150.00   68
 24  \w     95.00 120.00   0.50    0.30    --   93.57  66.00 150.00   50
 25  \w     92.00 129.00   0.50    0.30    --   93.57  61.00 120.00   74
 26  \w     88.00 140.00   0.50    0.30    --   86.57  61.00  90.00  104
 27  \w     83.00 145.00   0.50    0.30    --   86.57  45.00 -60.00  124
 28  \w    104.00 140.00   0.50    0.30    --   93.57  61.00-120.00   72
 29  \w    102.00 142.00   0.50    0.30    --   93.57  61.00-180.00   80
;
_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      0.2420028000
_diffrn_orient_matrix_UB_12      -0.0235107000
_diffrn_orient_matrix_UB_13      0.0486249000
_diffrn_orient_matrix_UB_21      0.1836117000
_diffrn_orient_matrix_UB_22      -0.1974907000
_diffrn_orient_matrix_UB_23      -0.0273164000
_diffrn_orient_matrix_UB_31      0.2472709000
_diffrn_orient_matrix_UB_32      0.1696264000
_diffrn_orient_matrix_UB_33      -0.0250971000
_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  0.0113
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.9811
_diffrn_reflns_Laue_measured_fraction_max 0.9208
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3204
_diffrn_reflns_point_group_measured_fraction_full 0.9811
_diffrn_reflns_point_group_measured_fraction_max 0.9208
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.57
_diffrn_reflns_theta_min         3.51
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30283
_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    1.355
_exptl_crystal_description       plate
_exptl_crystal_F_000             244.917
_refine_diff_density_max         0.0894
_refine_diff_density_min         -0.2194
_refine_diff_density_rms         0.0386
_refine_ls_d_res_high            0.8037
_refine_ls_d_res_low             12.5928
_refine_ls_goodness_of_fit_ref   1.1062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1062
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.0531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              4
_reflns_limit_h_min              -4
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -3
_reflns_number_gt                916
_reflns_number_total             1081
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2f-353K
_cod_database_code               1576753
_chemical_oxdiff_formula         'C H F'
_diffrn_oxdiff_digest_hkl
;
43455b9ad7b0d1fe93fe21d6af2c6a012123cd
;
_reflns_odcompleteness_completeness 98.10
_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:
 C004(H004), C006(H006), C007(H007), C009(H009)
;
_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 2.844
_oxdiff_exptl_absorpt_empirical_full_min 0.553