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_7250634
_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         'Br4 Sb, C3 H5 N2 S'
_chemical_formula_sum            'C3 H5 Br4 N2 S Sb'
_chemical_formula_weight         542.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                86.478(6)
_cell_angle_beta                 66.993(8)
_cell_angle_gamma                71.718(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5530(7)
_cell_length_b                   9.3446(6)
_cell_length_c                   9.6219(7)
_cell_measurement_reflns_used    1728
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.3870
_cell_measurement_theta_min      2.2740
_cell_volume                     592.09(9)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0943
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7105
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.301
_exptl_absorpt_coefficient_mu    15.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16393
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.0354(16)
_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   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0507
_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/[\s^2^(Fo^2^)+(0.0412P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1618
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00239g4.cif
_cod_data_source_block           1
_cod_database_code               7250634
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_shelx_res_checksum              25689
_olex2_submission_special_instructions 'No special instructions were received'