An above-room-temperature ferroelectric two-dimensional halide double perovskite with direction dependent properties.
Rajput, Shubham Ajaykumar; Antharjanam, Sudhadevi; Chandiran, Aravind Kumar; Chemical communications (Cambridge, England) 60 (2024) 7898–7901; doi:10.1039/d4cc01520g

data_7133248
_publ_section_title
;
 An above-room-temperature ferroelectric two-dimensional halide double
 perovskite with direction dependent properties.
;
_journal_issue                   61
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7898
_journal_page_last               7901
_journal_paper_doi               10.1039/d4cc01520g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'Ag Br8 Sb, 3.736(C3 H9 Br N), 0.264(C3 H9 Cl N)'
_chemical_formula_sum            'C12 H36 Ag Br11.74 Cl0.26 N4 Sb'
_chemical_formula_weight         1413.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.123(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6321(12)
_cell_length_b                   7.8942(13)
_cell_length_c                   25.961(4)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.84
_cell_volume                     1769.1(5)
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics
'VESTA, Version 3, J. Appl. Cryst. (2011). 44, 1272-1276'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.485
_exptl_absorpt_coefficient_mu    14.601
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_description       plate
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+28.4532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5703
_reflns_number_total             6548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01520g2.cif
_cod_data_source_block           CPS_RT
_cod_depositor_comments          'Adding full bibliography for 7133248.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7133248
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.115
_shelx_estimated_absorpt_t_max   0.644
_shelx_res_checksum              92666
_shelx_hkl_checksum              73864