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_7131174
_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 H16 P), C4 H12 N'
_chemical_formula_sum            'C16 H44 Bi2 Br9 N P2'
_chemical_formula_weight         1449.61
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-29 deposited with the CCDC.	2022-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.700(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4595(7)
_cell_length_b                   8.4198(2)
_cell_length_c                   19.3390(6)
_cell_measurement_reflns_used    11773
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.4510
_cell_measurement_theta_min      2.2050
_cell_volume                     3807.08(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.855
_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  0.1359
_diffrn_reflns_av_unetI/netI     0.1614
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41773
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.223
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    18.770
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_refine_diff_density_max         3.415
_refine_diff_density_min         -3.410
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       0.00059(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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         10587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0945
_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^)+(0.1020P)^2^+33.2480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5923
_reflns_number_total             10587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05823e3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7131174--7131175.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131174
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47351
_shelx_hkl_checksum              51800