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_1576758
_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 H14'
_chemical_formula_sum            'C24 H14'
_chemical_formula_weight         302.35
_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                 101.211(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.0232(14)
_cell_length_b                   6.0194(4)
_cell_length_c                   7.5591(6)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      70.4350
_cell_measurement_theta_min      2.4520
_cell_volume                     804.43(11)
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     45.00  97.00   0.50    0.10    --   60.40  15.00-180.00  104
  2  \w     32.00  60.00   0.50    0.10    --   60.40-125.00 -90.00   56
  3  \w     21.00  57.00   0.50    0.10    --   60.40-125.00-180.00   72
  4  \w     25.00  80.00   0.50    0.10    --   60.40-125.00 120.00  110
  5  \w    -92.00 -60.00   0.50    0.10    --  -60.77 -15.00 120.00   64
  6  \w    -96.00 -43.00   0.50    0.10    --  -60.77 -15.00-180.00  106
  7  \w    -82.00 -56.00   0.50    0.10    --  -60.77 -15.00 -30.00   52
  8  \w   -118.00 -70.00   0.50    0.10    --  -73.82 -15.00 -30.00   96
  9  \w    -94.00 -56.00   0.50    0.10    --  -73.82 125.00-180.00   76
 10  \w    -70.00 -31.00   0.50    0.10    --  -73.82 125.00 150.00   78
 11  \w     39.00  64.00   0.50    0.10    --   74.97-125.00-150.00   50
 12  \w     38.00  90.00   0.50    0.10    --   74.97-125.00  30.00  104
 13  \w     37.00  96.00   0.50    0.10    --   74.97-125.00 -60.00  118
 14  \w     73.00  98.00   0.50    0.10    --   75.32-125.00  90.00   50
 15  \w     33.00  69.00   0.50    0.10    --   75.32-125.00  90.00   72
 16  \w     41.00  66.00   0.50    0.10    --   75.32-125.00 -30.00   50
 17  \w     74.00  99.00   0.50    0.10    --   75.32-125.00 150.00   50
 18  \w    -74.00 -33.00   0.50    0.10    --  -75.45 125.00  90.00   82
 19  \w   -121.00 -58.00   0.50    0.10    --  -75.45 -15.00  30.00  126
;
_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      -0.0857200000
_diffrn_orient_matrix_UB_12      0.0271630000
_diffrn_orient_matrix_UB_13      -0.0693978000
_diffrn_orient_matrix_UB_21      -0.0151831000
_diffrn_orient_matrix_UB_22      -0.1954035000
_diffrn_orient_matrix_UB_23      0.1197319000
_diffrn_orient_matrix_UB_31      -0.0037900000
_diffrn_orient_matrix_UB_32      0.1631359000
_diffrn_orient_matrix_UB_33      0.1550191000
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4779
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.514
_diffrn_reflns_theta_max         66.514
_diffrn_reflns_theta_min         2.499
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84956
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.073
_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     110
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0889
_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^)+(0.1210P)^2^+1.3064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1142
_reflns_number_total             1407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2j-300k
_cod_database_code               1576758
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H '
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.933
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9782(19)
 0.0218(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C10(H10), C9(H9), C6(H6), C5(H5)
;
_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 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.718