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_1576756
_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         'C24 H26'
_chemical_formula_sum            'C24 H26'
_chemical_formula_weight         314.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 93.953(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5044(3)
_cell_length_b                   9.9663(3)
_cell_length_c                   15.9532(4)
_cell_measurement_reflns_used    5367
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      71.9390
_cell_measurement_theta_min      3.5300
_cell_volume                     1983.40(9)
_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 1.3 (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      270(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_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    -75.00 -28.00   0.50    0.05    --  -60.77 125.00   0.00   94
  2  \w    -89.00 -45.00   0.50    0.05    --  -75.45 125.00 -30.00   88
  3  \w    -54.00 -28.00   0.50    0.05    --  -60.77 125.00 -60.00   52
  4  \w    -64.00 -38.00   0.50    0.05    --  -75.45 125.00 -90.00   52
  5  \w    -94.00 -48.00   0.50    0.05    --  -75.45 125.00-180.00   92
  6  \w   -106.00 -74.00   0.50    0.05    --  -60.77 -15.00-150.00   64
  7  \w   -120.00 -56.00   0.50    0.05    --  -73.82 -15.00 150.00  128
  8  \w   -110.00 -61.00   0.50    0.05    --  -75.45 -15.00  90.00   98
  9  \w     46.00  84.00   0.50    0.05    --   60.40-125.00  30.00   76
 10  \w     40.00  83.00   0.50    0.05    --   60.40-125.00-180.00   86
 11  \w     40.00  66.00   0.50    0.05    --   60.40-125.00-150.00   52
 12  \w     36.00  62.00   0.50    0.05    --   75.32-125.00-150.00   52
 13  \w     46.00  74.00   0.50    0.05    --   74.97-125.00-120.00   56
 14  \w     38.00  64.00   0.50    0.05    --   75.32-125.00  90.00   52
 15  \w     59.00 121.00   0.50    0.05    --   75.32  15.00  60.00  124
 16  \w     58.00 120.00   0.50    0.05    --   74.97  15.00   0.00  124
 17  \w     75.00 104.00   0.50    0.05    --   60.40  15.00 -30.00   58
 18  \w     47.00  99.00   0.50    0.05    --   60.40  15.00 -60.00  104
 19  \w     40.00  76.00   0.50    0.05    --   60.40  15.00 -90.00   72
 20  \w     51.00 100.00   0.50    0.05    --   60.40  15.00-150.00   98
 21  \w     90.00 115.00   0.50    0.05    --   74.97  15.00  90.00   50
 22  \w     55.00 116.00   0.50    0.05    --   75.32  15.00 150.00  122
;
_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      0.0348666000
_diffrn_orient_matrix_UB_12      -0.0956534000
_diffrn_orient_matrix_UB_13      -0.0689528000
_diffrn_orient_matrix_UB_21      -0.1147704000
_diffrn_orient_matrix_UB_22      0.0019546000
_diffrn_orient_matrix_UB_23      -0.0417550000
_diffrn_orient_matrix_UB_31      0.0292744000
_diffrn_orient_matrix_UB_32      0.1214481000
_diffrn_orient_matrix_UB_33      -0.0535880000
_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  0.0209
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14245
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.103
_diffrn_reflns_theta_min         3.543
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84354
_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    1.053
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0600
_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^)+(0.1061P)^2^+0.2052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2543
_reflns_number_total             3777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2b
_cod_database_code               1576756
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H '
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.945
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C4 \\sim C5-C4A
 with sigma of 0.02
 C4A-C3A \\sim C4-C3
 with sigma of 0.02
 C4A-C2A \\sim C4-C2
 with sigma of 0.02
 C4-C1 \\sim C4A-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3A \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
C1 \\sim C1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
C2 \\sim C2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
C4 \\sim C4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
4. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C4A)=1-FVAR(1)
 Sof(C4)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C6(H6), C16(H16), C7(H7), C10(H10), C20(H20), C9(H9), C19(H19)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C2(H2A,H2B,
 H2C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C2A(H2AA,H2AB,
 H2AC), C1A(H1AA,H1AB,H1AC)
;
_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 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.721