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#$Date: 2025-11-05 01:45:53 +0200 (Wed, 05 Nov 2025) $
#$Revision: 303161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/61/1576182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576182
loop_
_publ_author_name
'Su, Chang-Yuan'
'Yi, Heng-Guan'
'Ni, Hao-Fei'
'Du, Guowei'
'Xia, San-Qiang'
'Liu, Zunqi'
'Zhang, Zhi-Xu'
'Fu, Da-Wei'
_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_sum            'C20 Ag Bi Br8 N4'
_chemical_formula_weight         1252.37
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-20 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.818(2)
_cell_length_b                   5.818(2)
_cell_length_c                   28.386(15)
_cell_measurement_reflns_used    2769
_cell_measurement_temperature    347(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.47
_cell_volume                     960.8(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      347(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            11483
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.493
_diffrn_reflns_theta_min         2.870
_exptl_absorpt_coefficient_mu    13.412
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         498
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0609
_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/[σ²(Fo²)+(0.0638P)²+6.2733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                315
_reflns_number_total             498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05158d4.cif
_cod_data_source_block           mo_scy_616_1s_347k_2_0m_b_pl
_cod_original_cell_volume        960.8(8)
_cod_database_code               1576182
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.394(2) 1.606(2) 0.4379(5) 0.165(5) Uani 0.25 2 d DS TU P . .
C1 C 1.500000 1.500000 0.2672(5) 0.207(4) Uani 1 8 d DS TU P . .
C3 C 1.500000 1.500000 0.3457(3) 0.204(4) Uani 1 8 d DS TU P . .
C2 C 1.500000 1.6752(14) 0.3066(4) 0.205(4) Uani 0.5 2 d DS TU P . .
Bi1 Bi 1.000000 2.000000 0.500000 0.0778(2) Uani 0.5 16 d S TU P . .
Ag1 Ag 1.000000 2.000000 0.500000 0.0778(2) Uani 0.5 16 d S TU P . .
Br1 Br 1.000000 2.000000 0.40380(7) 0.1437(8) Uani 1 8 d S TU P . .
Br2 Br 1.500000 2.000000 0.500000 0.1590(9) Uani 1 8 d S TU P . .
C4 C 1.500000 1.500000 0.3978(3) 0.200(4) Uani 1 8 d DS TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C2 56.9(6) 24 . ?
C2 C1 C2 56.9(6) 24 21_855 ?
C2 C1 C2 0.0(7) . 21_855 ?
C2 C1 C2 0.0(7) 24 4_585 ?
C2 C1 C2 56.9(6) . 4_585 ?
C2 C1 C2 56.9(6) 21_855 4_585 ?
C2 C1 C2 84.7(10) 24 2_855 ?
C2 C1 C2 56.9(6) . 2_855 ?
C2 C1 C2 56.9(6) 21_855 2_855 ?
C2 C1 C2 84.7(10) 4_585 2_855 ?
C2 C1 C2 56.9(6) 24 23_585 ?
C2 C1 C2 84.7(10) . 23_585 ?
C2 C1 C2 84.7(10) 21_855 23_585 ?
C2 C1 C2 56.9(6) 4_585 23_585 ?
C2 C1 C2 56.9(6) 2_855 23_585 ?
C2 C1 C2 56.9(6) 24 3_885 ?
C2 C1 C2 84.7(10) . 3_885 ?
C2 C1 C2 84.7(10) 21_855 3_885 ?
C2 C1 C2 56.9(6) 4_585 3_885 ?
C2 C1 C2 56.9(6) 2_855 3_885 ?
C2 C1 C2 0.0(7) 23_585 3_885 ?
C2 C1 C2 84.7(10) 24 22_885 ?
C2 C1 C2 56.9(6) . 22_885 ?
C2 C1 C2 56.9(6) 21_855 22_885 ?
C2 C1 C2 84.7(10) 4_585 22_885 ?
C2 C1 C2 0.0(7) 2_855 22_885 ?
C2 C1 C2 56.9(6) 23_585 22_885 ?
C2 C1 C2 56.9(6) 3_885 22_885 ?
C4 C3 C2 137.5(4) . 22_885 ?
C4 C3 C2 137.5(4) . 23_585 ?
C2 C3 C2 57.1(5) 22_885 23_585 ?
C4 C3 C2 137.5(4) . 2_855 ?
C2 C3 C2 0.0(7) 22_885 2_855 ?
C2 C3 C2 57.1(5) 23_585 2_855 ?
C4 C3 C2 137.5(4) . 3_885 ?
C2 C3 C2 57.1(5) 22_885 3_885 ?
C2 C3 C2 0.0(7) 23_585 3_885 ?
C2 C3 C2 57.1(5) 2_855 3_885 ?
C4 C3 C2 137.5(4) . 24 ?
C2 C3 C2 85.0(9) 22_885 24 ?
C2 C3 C2 57.1(5) 23_585 24 ?
C2 C3 C2 85.0(9) 2_855 24 ?
C2 C3 C2 57.1(5) 3_885 24 ?
C4 C3 C2 137.5(4) . 4_585 ?
C2 C3 C2 85.0(9) 22_885 4_585 ?
C2 C3 C2 57.1(5) 23_585 4_585 ?
C2 C3 C2 85.0(9) 2_855 4_585 ?
C2 C3 C2 57.1(5) 3_885 4_585 ?
C2 C3 C2 0.0(6) 24 4_585 ?
C4 C3 C2 137.5(4) . 21_855 ?
C2 C3 C2 57.1(5) 22_885 21_855 ?
C2 C3 C2 85.0(9) 23_585 21_855 ?
C2 C3 C2 57.1(5) 2_855 21_855 ?
C2 C3 C2 85.0(9) 3_885 21_855 ?
C2 C3 C2 57.1(5) 24 21_855 ?
C2 C3 C2 57.1(5) 4_585 21_855 ?
C4 C3 C2 137.5(4) . . ?
C2 C3 C2 57.1(5) 22_885 . ?
C2 C3 C2 85.0(9) 23_585 . ?
C2 C3 C2 57.1(5) 2_855 . ?
C2 C3 C2 85.0(9) 3_885 . ?
C2 C3 C2 57.1(5) 24 . ?
C2 C3 C2 57.1(5) 4_585 . ?
C2 C3 C2 0.0(6) 21_855 . ?
C3 C2 C1 95.1(7) . . ?
Br1 Bi1 Br1 180.0 17_796 . ?
Br1 Bi1 Br2 90.0 17_796 2_865 ?
Br1 Bi1 Br2 90.0 . 2_865 ?
Br1 Bi1 Br2 90.0 17_796 2_855 ?
Br1 Bi1 Br2 90.0 . 2_855 ?
Br2 Bi1 Br2 180.0 2_865 2_855 ?
Br1 Bi1 Br2 90.0 17_796 . ?
Br1 Bi1 Br2 90.0 . . ?
Br2 Bi1 Br2 90.0 2_865 . ?
Br2 Bi1 Br2 90.0 2_855 . ?
Br1 Bi1 Br2 90.0 17_796 1_455 ?
Br1 Bi1 Br2 90.0 . 1_455 ?
Br2 Bi1 Br2 90.0 2_865 1_455 ?
Br2 Bi1 Br2 90.0 2_855 1_455 ?
Br2 Bi1 Br2 180.0 . 1_455 ?
Bi1 Br2 Bi1 180.0 1_655 . ?
N1 C4 N1 0.0(13) 4_585 21_855 ?
N1 C4 N1 51.1(10) 4_585 . ?
N1 C4 N1 51.1(10) 21_855 . ?
N1 C4 N1 51.1(10) 4_585 3_885 ?
N1 C4 N1 51.1(10) 21_855 3_885 ?
N1 C4 N1 75.1(16) . 3_885 ?
N1 C4 N1 51.1(10) 4_585 24 ?
N1 C4 N1 51.1(10) 21_855 24 ?
N1 C4 N1 75.1(16) . 24 ?
N1 C4 N1 0.0(7) 3_885 24 ?
N1 C4 N1 51.1(10) 4_585 22_885 ?
N1 C4 N1 51.1(10) 21_855 22_885 ?
N1 C4 N1 0.0(7) . 22_885 ?
N1 C4 N1 75.1(16) 3_885 22_885 ?
N1 C4 N1 75.1(16) 24 22_885 ?
N1 C4 N1 75.1(16) 4_585 2_855 ?
N1 C4 N1 75.1(16) 21_855 2_855 ?
N1 C4 N1 51.1(10) . 2_855 ?
N1 C4 N1 51.1(10) 3_885 2_855 ?
N1 C4 N1 51.1(10) 24 2_855 ?
N1 C4 N1 51.1(10) 22_885 2_855 ?
N1 C4 N1 75.1(16) 4_585 23_585 ?
N1 C4 N1 75.1(16) 21_855 23_585 ?
N1 C4 N1 51.1(10) . 23_585 ?
N1 C4 N1 51.1(10) 3_885 23_585 ?
N1 C4 N1 51.1(10) 24 23_585 ?
N1 C4 N1 51.1(10) 22_885 23_585 ?
N1 C4 N1 0.0(10) 2_855 23_585 ?
N1 C4 C3 142.4(8) 4_585 . ?
N1 C4 C3 142.4(8) 21_855 . ?
N1 C4 C3 142.4(8) . . ?
N1 C4 C3 142.4(8) 3_885 . ?
N1 C4 C3 142.4(8) 24 . ?
N1 C4 C3 142.4(8) 22_885 . ?
N1 C4 C3 142.4(8) 2_855 . ?
N1 C4 C3 142.4(8) 23_585 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.436(14) . ?
C1 C2 1.513(13) 24 ?
C1 C2 1.513(13) . ?
C1 C2 1.513(13) 21_855 ?
C1 C2 1.513(13) 4_585 ?
C1 C2 1.513(13) 2_855 ?
C1 C2 1.513(13) 23_585 ?
C1 C2 1.513(13) 3_885 ?
C1 C2 1.513(13) 22_885 ?
C3 C4 1.479(12) . ?
C3 C2 1.508(11) 22_885 ?
C3 C2 1.508(11) 23_585 ?
C3 C2 1.508(11) 2_855 ?
C3 C2 1.508(11) 3_885 ?
C3 C2 1.508(11) 24 ?
C3 C2 1.508(11) 4_585 ?
C3 C2 1.508(11) 21_855 ?
C3 C2 1.508(11) . ?
Bi1 Br1 2.731(3) 17_796 ?
Bi1 Br1 2.731(3) . ?
Bi1 Br2 2.9090(10) 2_865 ?
Bi1 Br2 2.9090(10) 2_855 ?
Bi1 Br2 2.9090(10) . ?
Bi1 Br2 2.9090(10) 1_455 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C3 C2 C1 180.000(4) . . . . ?
C2 C3 C2 C1 -53.61(19) 22_885 . . . ?
C2 C3 C2 C1 0.000(1) 23_585 . . . ?
C2 C3 C2 C1 -53.61(19) 2_855 . . . ?
C2 C3 C2 C1 0.000(1) 3_885 . . . ?
C2 C3 C2 C1 53.61(19) 24 . . . ?
C2 C3 C2 C1 53.61(19) 4_585 . . . ?
C2 C3 C2 C1 0(96) 21_855 . . . ?
C2 C1 C2 C3 -53.5(2) 24 . . . ?
C2 C1 C2 C3 0(100) 21_855 . . . ?
C2 C1 C2 C3 -53.5(2) 4_585 . . . ?
C2 C1 C2 C3 53.5(2) 2_855 . . . ?
C2 C1 C2 C3 0.000(1) 23_585 . . . ?
C2 C1 C2 C3 0.000(1) 3_885 . . . ?
C2 C1 C2 C3 53.5(2) 22_885 . . . ?
C2 C3 C4 N1 -135.000(2) 22_885 . . 4_585 ?
C2 C3 C4 N1 135.000(3) 23_585 . . 4_585 ?
C2 C3 C4 N1 -135.000(2) 2_855 . . 4_585 ?
C2 C3 C4 N1 135.000(3) 3_885 . . 4_585 ?
C2 C3 C4 N1 45.000(2) 24 . . 4_585 ?
C2 C3 C4 N1 45.000(2) 4_585 . . 4_585 ?
C2 C3 C4 N1 -45.000(3) 21_855 . . 4_585 ?
C2 C3 C4 N1 -45.000(3) . . . 4_585 ?
C2 C3 C4 N1 -135.000(2) 22_885 . . 21_855 ?
C2 C3 C4 N1 135.000(3) 23_585 . . 21_855 ?
C2 C3 C4 N1 -135.000(2) 2_855 . . 21_855 ?
C2 C3 C4 N1 135.000(3) 3_885 . . 21_855 ?
C2 C3 C4 N1 45.000(2) 24 . . 21_855 ?
C2 C3 C4 N1 45.000(2) 4_585 . . 21_855 ?
C2 C3 C4 N1 -45.000(3) 21_855 . . 21_855 ?
C2 C3 C4 N1 -45.000(3) . . . 21_855 ?
C2 C3 C4 N1 -45.000(4) 22_885 . . . ?
C2 C3 C4 N1 -135.000(4) 23_585 . . . ?
C2 C3 C4 N1 -45.000(4) 2_855 . . . ?
C2 C3 C4 N1 -135.000(4) 3_885 . . . ?
C2 C3 C4 N1 135.000(4) 24 . . . ?
C2 C3 C4 N1 135.000(4) 4_585 . . . ?
C2 C3 C4 N1 45.000(5) 21_855 . . . ?
C2 C3 C4 N1 45.000(5) . . . . ?
C2 C3 C4 N1 135.000(3) 22_885 . . 3_885 ?
C2 C3 C4 N1 45.000(4) 23_585 . . 3_885 ?
C2 C3 C4 N1 135.000(3) 2_855 . . 3_885 ?
C2 C3 C4 N1 45.000(4) 3_885 . . 3_885 ?
C2 C3 C4 N1 -45.000(4) 24 . . 3_885 ?
C2 C3 C4 N1 -45.000(4) 4_585 . . 3_885 ?
C2 C3 C4 N1 -135.000(3) 21_855 . . 3_885 ?
C2 C3 C4 N1 -135.000(3) . . . 3_885 ?
C2 C3 C4 N1 135.000(4) 22_885 . . 24 ?
C2 C3 C4 N1 45.000(5) 23_585 . . 24 ?
C2 C3 C4 N1 135.000(4) 2_855 . . 24 ?
C2 C3 C4 N1 45.000(5) 3_885 . . 24 ?
C2 C3 C4 N1 -45.000(4) 24 . . 24 ?
C2 C3 C4 N1 -45.000(4) 4_585 . . 24 ?
C2 C3 C4 N1 -135.000(4) 21_855 . . 24 ?
C2 C3 C4 N1 -135.000(4) . . . 24 ?
C2 C3 C4 N1 -45.000(4) 22_885 . . 22_885 ?
C2 C3 C4 N1 -135.000(4) 23_585 . . 22_885 ?
C2 C3 C4 N1 -45.000(4) 2_855 . . 22_885 ?
C2 C3 C4 N1 -135.000(4) 3_885 . . 22_885 ?
C2 C3 C4 N1 135.000(3) 24 . . 22_885 ?
C2 C3 C4 N1 135.000(3) 4_585 . . 22_885 ?
C2 C3 C4 N1 45.000(4) 21_855 . . 22_885 ?
C2 C3 C4 N1 45.000(4) . . . 22_885 ?
C2 C3 C4 N1 45.000(2) 22_885 . . 2_855 ?
C2 C3 C4 N1 -45.000(3) 23_585 . . 2_855 ?
C2 C3 C4 N1 45.000(2) 2_855 . . 2_855 ?
C2 C3 C4 N1 -45.000(3) 3_885 . . 2_855 ?
C2 C3 C4 N1 -135.000(2) 24 . . 2_855 ?
C2 C3 C4 N1 -135.000(2) 4_585 . . 2_855 ?
C2 C3 C4 N1 135.000(3) 21_855 . . 2_855 ?
C2 C3 C4 N1 135.000(3) . . . 2_855 ?
C2 C3 C4 N1 45.000(2) 22_885 . . 23_585 ?
C2 C3 C4 N1 -45.000(2) 23_585 . . 23_585 ?
C2 C3 C4 N1 45.000(2) 2_855 . . 23_585 ?
C2 C3 C4 N1 -45.000(2) 3_885 . . 23_585 ?
C2 C3 C4 N1 -135.000(2) 24 . . 23_585 ?
C2 C3 C4 N1 -135.000(2) 4_585 . . 23_585 ?
C2 C3 C4 N1 135.000(2) 21_855 . . 23_585 ?
C2 C3 C4 N1 135.000(2) . . . 23_585 ?
