Structural rigidity, thermochromism and piezochromism of layered hybrid perovskites containing an interdigitated organic bilayer.
Maufort, Arthur; Van Landeghem, Melissa; Deutsch, Maxime; Banks, Peter; La Magna, Paola; Van Hecke, Kristof; Cerdá, Jesús; Lutsen, Laurence; Vanderzande, Dirk; Quarti, Claudio; Beljonne, David; Pillet, Sébastien; Vandewal, Koen; Van Gompel, Wouter T. M.; Chemical science 16 (2025) 5662–5675; doi:10.1039/d4sc06637e

data_1573964
_publ_section_title
;
 Structural rigidity, thermochromism and piezochromism of layered hybrid
 perovskites containing an interdigitated organic bilayer.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              5662
_journal_page_last               5675
_journal_paper_doi               10.1039/d4sc06637e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'I4 Pb, 2(C8 H9 F2 N4)'
_chemical_formula_sum            'C16 H18 F4 I4 N8 Pb'
_chemical_formula_weight         1113.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-02-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5704(5)
_cell_length_b                   28.337(2)
_cell_length_c                   6.3725(3)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    300(3)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      3.20
_cell_volume                     2269.9(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_pressure         2.825e+06
_diffrn_ambient_temperature      300(3)
_diffrn_measured_fraction_theta_full 0.419
_diffrn_measured_fraction_theta_max 0.384
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.419
_diffrn_reflns_Laue_measured_fraction_max 0.384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            25497
_diffrn_reflns_point_group_measured_fraction_full 0.419
_diffrn_reflns_point_group_measured_fraction_max 0.384
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.239
_diffrn_reflns_theta_min         3.241
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.930
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0860 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.8183.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.257
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0158
_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^)+(0.0119P)^2^+6.8766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                869
_reflns_number_total             896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06637e4.cif
_cod_data_source_block           2p82gpa_good
_cod_depositor_comments
'Adding full bibliography for 1573956--1573967.cif.'
_cod_database_code               1573964
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1D,H1E)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_shelx_res_checksum              93881
_olex2_submission_special_instructions 'No special instructions were received'
_olex2_exptl_crystal_mounting_method
'Crystal mounted in a Diamond anvil cell of 100 degre opening angle'