Pressure-driven interconversion between Ruddlesden-Popper and Dion-Jacobson phases in two-dimensional hybrid perovskites <i>via</i> supramolecular interactions.
Gao, Feifei; Li, Xiang; Zhang, Ying; Qin, Yan; Song, Hai-Peng; Wu, Min; Zhang, Shuqi; Wang, Xu; Li, Wei; Wu, Xiang; Xu, Hui; Materials horizons 13 (2026) 800–809; doi:10.1039/d5mh01588j

data_1576129
_publ_section_title
;
 Pressure-driven interconversion between Ruddlesden-Popper and
 Dion-Jacobson phases in two-dimensional hybrid perovskites <i>via</i>
 supramolecular interactions.
;
_journal_issue                   2
_journal_name_full               'Materials horizons'
_journal_page_first              800
_journal_page_last               809
_journal_paper_doi               10.1039/d5mh01588j
_journal_volume                  13
_journal_year                    2026
_chemical_formula_moiety         'I4 Pb, 2(C8 H11 Br N)'
_chemical_formula_sum            'C16 H22 Br2 I4 N2 Pb'
_chemical_formula_weight         1116.96
_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_block_doi                 10.5517/ccdc.csd.cc2pbpxn
_audit_creation_date             2025-06-09
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-26 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.123(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.3050(3)
_cell_length_b                   9.1766(2)
_cell_length_c                   8.6130(2)
_cell_measurement_reflns_used    12250
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      30.6190
_cell_measurement_theta_min      2.3770
_cell_volume                     1278.77(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -15.00  78.00   0.50    0.50    --    6.22  77.00   0.00  186
  2  \w    -16.00  40.00   0.50    0.50    --    6.22 -99.00-180.00  112
  3  \w    -15.00  35.00   0.50    0.50    --    6.22 -99.00-150.00  100
  4  \w    -13.00  25.00   0.50    0.50    --    6.22 -99.00   0.00   76
  5  \w    -18.00  35.00   0.50    0.50    --    6.22 -99.00 120.00  106
  6  \w     -6.00  73.00   0.50    0.50    --    6.22  38.00 -60.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13869
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.518
_exptl_absorpt_coefficient_mu    14.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
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    2.901
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00127(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0185
_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^)+(0.0136P)^2^+3.7818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2588
_reflns_number_total             2620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01588j2.cif
_cod_data_source_block           4166-2_auto
_cod_depositor_comments          'Adding full bibliography for 1576129.cif.'
_cod_database_code               1576129
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.324
_shelx_estimated_absorpt_t_min   0.324
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8)
2.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8)
2.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F)
;
_shelx_res_checksum              53747
_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
;