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_1576749
_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         238.22
_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'
_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                90
_cell_angle_beta                 91.054(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.87290(10)
_cell_length_b                   5.8479(2)
_cell_length_c                   25.1558(7)
_cell_measurement_reflns_used    2302
_cell_measurement_temperature    252.99(10)
_cell_measurement_theta_max      71.5370
_cell_measurement_theta_min      3.5150
_cell_volume                     569.64(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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      252.99(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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   -102.00 -66.00   0.50    0.15    --  -60.77 -15.00 150.00   72
  2  \w    -98.00 -65.00   0.50    0.15    --  -60.77 -20.00   8.00   66
  3  \w   -116.00 -84.00   0.50    0.15    --  -75.45 -20.00   8.00   64
  4  \w   -121.00 -96.00   0.50    0.15    --  -73.82 -20.00   8.00   50
  5  \w    -84.00 -47.00   0.50    0.15    --  -60.77 -15.00 -90.00   74
  6  \w   -106.00 -50.00   0.50    0.15    --  -60.77 -15.00-120.00  112
  7  \w   -109.00 -84.00   0.50    0.15    --  -75.45 -15.00-120.00   50
  8  \w    -65.00 -39.00   0.50    0.15    --  -75.45 125.00 -90.00   52
  9  \w    -77.00 -35.00   0.50    0.15    --  -73.82 125.00-150.00   84
 10  \w    -97.00 -72.00   0.50    0.15    --  -75.45 125.00 -90.00   50
 11  \w    -71.00 -45.00   0.50    0.15    --  -60.77 125.00 -60.00   52
 12  \w     69.00  94.00   0.50    0.15    --   75.32  15.00 -60.00   50
 13  \w     59.00 118.00   0.50    0.15    --   75.32  15.00-120.00  118
 14  \w     62.00  99.00   0.50    0.15    --   75.32  15.00 150.00   74
 15  \w     91.00 120.00   0.50    0.15    --   75.32  20.00 175.00   58
 16  \w     67.00  93.00   0.50    0.15    --   60.40  20.00 175.00   52
 17  \w     26.00  68.00   0.50    0.15    --   60.40-125.00 -60.00   84
 18  \w     39.00  73.00   0.50    0.15    --   75.32-125.00 -30.00   68
 19  \w     32.00  97.00   0.50    0.15    --   74.97-125.00  30.00  130
 20  \w     33.00  97.00   0.50    0.15    --   75.32-125.00  60.00  128
;
_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      -0.0478774000
_diffrn_orient_matrix_UB_12      0.0025882000
_diffrn_orient_matrix_UB_13      0.0606731000
_diffrn_orient_matrix_UB_21      0.3807292000
_diffrn_orient_matrix_UB_22      -0.0696608000
_diffrn_orient_matrix_UB_23      0.0083250000
_diffrn_orient_matrix_UB_31      0.1048300000
_diffrn_orient_matrix_UB_32      0.2540290000
_diffrn_orient_matrix_UB_33      0.0016565000
_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  0.0160
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.574
_diffrn_reflns_theta_max         66.574
_diffrn_reflns_theta_min         3.515
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82882
_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    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0600P)^2^+0.1052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                893
_reflns_number_total             1011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2f
_cod_database_code               1576749
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H F'
_diffrn_oxdiff_digest_hkl
;
434ca3d970d708e1c96b96a3028ab35c823c5b
;
_reflns_odcompleteness_completeness 99.82
_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)
;
_shelx_res_checksum              41279
_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 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.709