Ferroelasticity induced by metal substitution in one-dimensional hybrid perovskites
Chong, Qingdian; He, Lei; Yang, Yawen; Ye, Qiong; CrystEngComm 27 (2025) 3320–3325; doi:10.1039/D5CE00239G

data_7250637
_publ_section_title
;
 Ferroelasticity induced by metal substitution in one-dimensional hybrid
 perovskites
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3320
_journal_page_last               3325
_journal_paper_doi               10.1039/D5CE00239G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Bi Br4, C3 H5 N2 S'
_chemical_formula_sum            'C3 H5 Bi Br4 N2 S'
_chemical_formula_weight         629.77
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.761(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9986(7)
_cell_length_b                   17.8803(11)
_cell_length_c                   7.3616(7)
_cell_measurement_reflns_used    7125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.494
_cell_measurement_theta_min      2.275
_cell_volume                     1178.48(16)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7125
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.494
_diffrn_reflns_theta_max         24.494
_diffrn_reflns_theta_min         2.275
_exptl_absorpt_coefficient_mu    28.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.550
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_refine_diff_density_max         3.260
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.398
_refine_ls_extinction_coef       0.0088(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+3.8851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1598
_reflns_number_total             1946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00239g4.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7250637
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 N1-C3
 2.5 with sigma of 0.02
 C2-C3
 1.32 with sigma of 0.02
 N1-C1
 1.38 with sigma of 0.02
 N2-C1
 1.5 with sigma of 0.02
 N1-C2
 1.5 with sigma of 0.02
 S1-C1 = S1-C3
 1.82 with sigma of 0.02
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, : with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(C3) = Uanis(N1) = Uanis(N2)
Uanis(C3) = Uanis(C2) = Uanis(C1)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C2(H2)
4.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_olex2_submission_special_instructions 'No special instructions were received'