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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/1/57/61/1576181.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_1576181
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_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       'φ and ω 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/[σ²(Fo²)+156.8318P] where P=(Fo²+2Fc²)/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 > 2σ(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
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
Bi1 Bi 0.500000 0.500000 0.500000 0.01431(6) Uani 1 2 d S . P . .
Ag1 Ag 1.000000 0.000000 0.500000 0.02094(15) Uani 1 2 d S . P . .
Br1 Br 0.69749(9) 0.21633(9) 0.50112(3) 0.01946(14) Uani 1 1 d . . . . .
Br2 Br 0.53919(10) 0.52453(9) 0.60877(3) 0.01911(14) Uani 1 1 d . . . . .
Br4 Br 0.78664(9) 0.69195(9) 0.49695(3) 0.01907(14) Uani 1 1 d . . . . .
Br6 Br 0.96943(10) 0.01979(9) 0.39979(3) 0.02067(15) Uani 1 1 d . . . . .
N1 N 0.6248(8) -0.0748(9) 0.5868(3) 0.0239(15) Uani 1 1 d . . . . .
H1A H 0.715324 -0.086532 0.610630 0.029 Uiso 1 1 d R U . . .
H1B H 0.656854 -0.043902 0.556920 0.029 Uiso 1 1 d R U . . .
H1C H 0.570024 -0.170612 0.582610 0.029 Uiso 1 1 d R U . . .
C1 C 0.5254(11) 0.0556(12) 0.6068(3) 0.0282(19) Uani 1 1 d . . . . .
H1D H 0.407515 0.043031 0.592864 0.034 Uiso 1 1 calc R U . . .
H1E H 0.563021 0.162869 0.596543 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5479(13) 0.0424(11) 0.6648(3) 0.0263(18) Uani 1 1 d . . . . .
H2 H 0.666523 0.051196 0.679735 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4380(17) 0.1597(12) 0.6905(4) 0.039(3) Uani 1 1 d . . . . .
H3A H 0.500095 0.248325 0.709556 0.047 Uiso 1 1 calc R U . . .
H3B H 0.342970 0.202611 0.667293 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3930(16) 0.0213(16) 0.7242(4) 0.043(3) Uani 1 1 d . . . . .
H4A H 0.455062 0.022827 0.758896 0.051 Uiso 1 1 calc R U . . .
H4B H 0.273120 0.010510 0.725171 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4603(15) -0.0982(12) 0.6888(4) 0.033(2) Uani 1 1 d . . . . .
H5A H 0.373680 -0.151872 0.664867 0.039 Uiso 1 1 calc R U . . .
H5B H 0.537182 -0.178687 0.706567 0.039 Uiso 1 1 calc R U . . .
N2 N 0.1144(8) 0.5861(9) 0.5890(3) 0.0221(14) Uani 1 1 d . . . . .
H2A H 0.218769 0.587025 0.605980 0.026 Uiso 1 1 d R U . . .
H2B H 0.065709 0.683435 0.592690 0.026 Uiso 1 1 d R U . . .
H2C H 0.117969 0.567264 0.555470 0.026 Uiso 1 1 d R U . . .
C6 C 0.0180(9) 0.4580(11) 0.6118(3) 0.0242(16) Uani 1 1 d . . . . .
H6A H 0.075301 0.352821 0.610953 0.029 Uiso 1 1 calc R U . . .
H6B H -0.092394 0.447391 0.591486 0.029 Uiso 1 1 calc R U . . .
C7 C -0.0009(12) 0.4994(13) 0.6657(4) 0.030(2) Uani 1 1 d . . . . .
H7 H -0.078133 0.592647 0.666746 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0530(13) 0.3575(15) 0.6969(4) 0.033(2) Uani 1 1 d . . . . .
H8A H -0.169371 0.363165 0.703018 0.040 Uiso 1 1 calc R U . . .
H8B H -0.027985 0.250290 0.683326 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0676(17) 0.4094(17) 0.7415(4) 0.042(3) Uani 1 1 d . . . . .
H9A H 0.138364 0.320532 0.757109 0.050 Uiso 1 1 calc R U . . .
H9B H 0.016595 0.469201 0.767543 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1567(12) 0.5236(11) 0.7051(4) 0.0286(19) Uani 1 1 d . . . . .
H10A H 0.174450 0.636090 0.717316 0.034 Uiso 1 1 calc R U . . .
H10B H 0.258264 0.477172 0.694679 0.034 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Br1 Bi1 Br1 180.0 3_666 . ?
Br1 Bi1 Br2 93.69(2) . . ?
Br1 Bi1 Br2 93.69(2) 3_666 3_666 ?
Br1 Bi1 Br2 86.31(2) . 3_666 ?
Br1 Bi1 Br2 86.31(2) 3_666 . ?
Br2 Bi1 Br2 180.0 . 3_666 ?
Br4 Bi1 Br1 89.44(3) 3_666 3_666 ?
Br4 Bi1 Br1 89.44(3) . . ?
Br4 Bi1 Br1 90.56(3) . 3_666 ?
Br4 Bi1 Br1 90.56(3) 3_666 . ?
Br4 Bi1 Br2 89.24(2) 3_666 . ?
Br4 Bi1 Br2 89.25(2) . 3_666 ?
Br4 Bi1 Br2 90.75(2) . . ?
Br4 Bi1 Br2 90.76(2) 3_666 3_666 ?
Br4 Bi1 Br4 179.999(16) 3_666 . ?
Br1 Ag1 Br1 180.0 . 3_756 ?
Br6 Ag1 Br1 90.64(2) . . ?
Br6 Ag1 Br1 90.64(2) 3_756 3_756 ?
Br6 Ag1 Br1 89.36(2) . 3_756 ?
Br6 Ag1 Br1 89.36(2) 3_756 . ?
Br6 Ag1 Br6 180.0 . 3_756 ?
Bi1 Br1 Ag1 160.27(3) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.4 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 105.1 . . ?
C1 N1 H1B 110.3 . . ?
C1 N1 H1C 112.9 . . ?
N1 C1 H1D 110.1 . . ?
N1 C1 H1E 110.1 . . ?
N1 C1 C2 108.2(7) . . ?
H1D C1 H1E 108.4 . . ?
C2 C1 H1D 110.1 . . ?
C2 C1 H1E 110.1 . . ?
C1 C2 H2 111.7 . . ?
C1 C2 C3 114.0(8) . . ?
C1 C2 C5 118.2(8) . . ?
C3 C2 H2 111.7 . . ?
C3 C2 C5 87.5(8) . . ?
C5 C2 H2 111.7 . . ?
C2 C3 H3A 113.7 . . ?
C2 C3 H3B 113.7 . . ?
H3A C3 H3B 111.0 . . ?
C4 C3 C2 89.6(8) . . ?
C4 C3 H3A 113.7 . . ?
C4 C3 H3B 113.7 . . ?
C3 C4 H4A 113.8 . . ?
C3 C4 H4B 113.8 . . ?
H4A C4 H4B 111.0 . . ?
C5 C4 C3 89.1(8) . . ?
C5 C4 H4A 113.8 . . ?
C5 C4 H4B 113.8 . . ?
C2 C5 H5A 113.7 . . ?
C2 C5 H5B 113.7 . . ?
C4 C5 C2 89.9(8) . . ?
C4 C5 H5A 113.7 . . ?
C4 C5 H5B 113.7 . . ?
H5A C5 H5B 110.9 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.4 . . ?
H2B N2 H2C 109.4 . . ?
C6 N2 H2A 108.4 . . ?
C6 N2 H2B 108.5 . . ?
C6 N2 H2C 111.6 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 C7 110.8(8) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7 110.5 . . ?
C6 C7 C8 114.6(9) . . ?
C6 C7 C10 119.0(8) . . ?
C8 C7 H7 110.5 . . ?
C8 C7 C10 90.1(7) . . ?
C10 C7 H7 110.5 . . ?
C7 C8 H8A 113.6 . . ?
C7 C8 H8B 113.6 . . ?
H8A C8 H8B 110.8 . . ?
C9 C8 C7 90.5(9) . . ?
C9 C8 H8A 113.6 . . ?
C9 C8 H8B 113.6 . . ?
C8 C9 H9A 113.7 . . ?
C8 C9 H9B 113.7 . . ?
C8 C9 C10 89.6(8) . . ?
H9A C9 H9B 111.0 . . ?
C10 C9 H9A 113.7 . . ?
C10 C9 H9B 113.7 . . ?
C7 C10 C9 85.8(8) . . ?
C7 C10 H10A 114.3 . . ?
C7 C10 H10B 114.3 . . ?
C9 C10 H10A 114.3 . . ?
C9 C10 H10B 114.3 . . ?
H10A C10 H10B 111.5 . . ?
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
Bi1 Br1 2.8474(8) 3_666 ?
Bi1 Br1 2.8474(8) . ?
Bi1 Br2 2.8774(9) 3_666 ?
Bi1 Br2 2.8773(9) . ?
Bi1 Br4 2.8445(8) . ?
Bi1 Br4 2.8445(8) 3_666 ?
Ag1 Br1 3.0596(8) 3_756 ?
Ag1 Br1 3.0596(8) . ?
Ag1 Br6 2.6512(10) 3_756 ?
Ag1 Br6 2.6512(10) . ?
N1 H1A 0.9106 . ?
N1 H1B 0.9096 . ?
N1 H1C 0.9100 . ?
N1 C1 1.493(12) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.534(13) . ?
C2 H2 1.0000 . ?
C2 C3 1.548(15) . ?
C2 C5 1.551(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N2 H2A 0.9101 . ?
N2 H2B 0.9099 . ?
N2 H2C 0.9104 . ?
N2 C6 1.500(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.506(13) . ?
C7 H7 1.0000 . ?
C7 C8 1.533(16) . ?
C7 C10 1.557(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.498(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.603(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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
N1 C1 C2 C3 -174.3(8) . . . . ?
N1 C1 C2 C5 -73.7(11) . . . . ?
C1 C2 C3 C4 134.6(9) . . . . ?
C1 C2 C5 C4 -130.8(9) . . . . ?
C2 C3 C4 C5 -15.0(8) . . . . ?
C3 C2 C5 C4 -14.8(8) . . . . ?
C3 C4 C5 C2 15.0(8) . . . . ?
C5 C2 C3 C4 14.8(8) . . . . ?
N2 C6 C7 C8 -163.5(8) . . . . ?
N2 C6 C7 C10 -58.7(11) . . . . ?
C6 C7 C8 C9 137.9(9) . . . . ?
C6 C7 C10 C9 -133.1(10) . . . . ?
C7 C8 C9 C10 -15.2(8) . . . . ?
C8 C7 C10 C9 -14.6(8) . . . . ?
C8 C9 C10 C7 15.0(9) . . . . ?
C10 C7 C8 C9 15.6(9) . . . . ?
