Spontaneous phase transition from 3D perovskite to 1D non-perovskite in CsPbBr2.7I0.3
Shen, Meng; Zhang, Yulin; Cheng, Bingliang; Ma, Wenjuan; Huang, Xiaole; Zhang, Lei; Chai, Zhifang; Lin, Wenwen; CrystEngComm 26 (2024) 3162–3166; doi:10.1039/D4CE00235K

data_7248763
_publ_section_title
;
 Spontaneous phase transition from 3D perovskite to 1D non-perovskite in
 CsPbBr2.7I0.3
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3162
_journal_page_last               3166
_journal_paper_doi               10.1039/D4CE00235K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '0.25(Br10.8 Cs4 I1.2 Pb4)'
_chemical_formula_sum            'Br2.7 Cs I0.3 Pb'
_chemical_formula_weight         593.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2876(17)
_cell_length_b                   11.814(3)
_cell_length_c                   8.2579(18)
_cell_measurement_reflns_used    1188
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      3.45
_cell_volume                     808.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6178
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         3.010
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    39.676
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5032
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.6749.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.879
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0190P)^2^+28.7997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                563
_reflns_number_total             971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00235k2.cif
_cod_data_source_block           5
_cod_depositor_comments          'Adding full bibliography for 7248763.cif.'
_cod_original_formula_sum        'Br2.70 Cs I0.30 Pb'
_cod_database_code               7248763
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.692
_shelx_estimated_absorpt_t_min   0.504
_olex2_refinement_description
;
1. Shared sites
{I1, Br1}
{Br2, I2}
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Br1)
Uanis(Br2) = Uanis(I2)
3. Others
 Fixed Sof: Br2(0.9) I1(0.05) I2(0.1) Br1(0.45)
;
_olex2_submission_special_instructions 'No special instructions were received'