Two-dimensional Lead-Free Double Perovskite Ferroelastic with Dynamic Thermochromism
Su, Chang-Yuan; Yi, Heng-Guan; Ni, Hao-Fei; Du, Guowei; Xia, San-Qiang; Liu, Zunqi; Zhang, Zhi-Xu; Fu, Da-Wei; Chemical Science  (2025) –; doi:10.1039/D5SC05158D

data_1576181
_publ_section_title
;
 Two-dimensional Lead-Free Double Perovskite Ferroelastic with Dynamic
 Thermochromism
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05158D
_journal_year                    2025
_chemical_formula_moiety         'Ag Bi Br8, 4(C5 H12 N)'
_chemical_formula_sum            'C20 H48 Ag Bi Br8 N4'
_chemical_formula_weight         1300.75
_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   mixed
_audit_creation_date             2023-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-20 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.040(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1901(14)
_cell_length_b                   8.2705(14)
_cell_length_c                   26.638(5)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      34.39
_cell_measurement_theta_min      2.46
_cell_volume                     1786.6(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            63596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.468
_diffrn_reflns_theta_min         2.512
_exptl_absorpt_coefficient_mu    14.429
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_refine_diff_density_max         6.881
_refine_diff_density_min         -6.023
_refine_diff_density_rms         0.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         10633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.1133
_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^)+156.8318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2884
_refine_ls_wR_factor_ref         0.2974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7976
_reflns_number_total             10633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05158d4.cif
_cod_data_source_block           mo_2022_616_1s_150k_0m_a_pl
_cod_database_code               1576181
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Riding coordinates:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C7(H7)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B)
;
_shelx_res_checksum              97646
_olex2_submission_special_instructions 'No special instructions were received'