Increasing the ferroelastic phase transition temperature of hybrid perovskites through a mixed phosphonium and ammonium cation strategy.
Mu, Jie; Xu, Ke; He, Lei; Xu, Yan; Yin, Ti-Jian; Men, Jin-Tao; Ye, Qiong; Chemical communications (Cambridge, England) 59 (2023) 1209–1212; doi:10.1039/d2cc05823e

data_7131175
_publ_section_title
;
 Increasing the ferroelastic phase transition temperature of hybrid
 perovskites through a mixed phosphonium and ammonium cation strategy.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1209
_journal_page_last               1212
_journal_paper_doi               10.1039/d2cc05823e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'Bi2 Br9, 2(C6 P), C4 N'
_chemical_formula_sum            'C16 Bi2 Br9 N P2'
_chemical_formula_weight         1405.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-10-22 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.522(2)
_cell_length_b                   8.5667(6)
_cell_length_c                   19.7659(13)
_cell_measurement_reflns_used    3010
_cell_measurement_temperature    363(2)
_cell_measurement_theta_max      24.5450
_cell_measurement_theta_min      2.2430
_cell_volume                     3982.9(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      363(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.836
_diffrn_reflns_theta_min         1.732
_exptl_absorpt_coefficient_mu    17.939
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.00030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.2491
_refine_ls_R_factor_gt           0.1098
_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^)+(0.0972P)^2^+31.0799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2259
_reflns_number_total             5236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05823e3.cif
_cod_data_source_block           new
_cod_depositor_comments
'Adding full bibliography for 7131174--7131175.cif.'
_cod_database_code               7131175
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              15090
_shelx_hkl_checksum              87684