Highly stable CsPbBr3 perovskite phases from new lead β-diketonate glyme adducts
Sirna, Lorenzo; Pellegrino, Anna Lucia; Sciacca, Salvatore Pio; Lippi, Martina; Rossi, Patrizia; Bonaccorso, Carmela; Bengasi, Giuseppe; Foti, Marina; Malandrino, Graziella; Dalton Transactions 53 (2024) 5360–5372; doi:10.1039/D3DT03989G

data_7715142
_publ_section_title
;
 Highly stable CsPbBr3 perovskite phases from new lead \b-diketonate glyme
 adducts
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              5360
_journal_page_last               5372
_journal_paper_doi               10.1039/D3DT03989G
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C28 H24 F24 O12 Pb2'
_chemical_formula_weight         1422.85
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-05 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                76.220(4)
_cell_angle_beta                 74.385(4)
_cell_angle_gamma                85.943(5)
_cell_formula_units_Z            2
_cell_length_a                   11.7684(15)
_cell_length_b                   11.8880(14)
_cell_length_c                   15.8291(18)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.47
_cell_volume                     2071.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SIR2004 (Burla 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.1244
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97686
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    8.281
_exptl_absorpt_correction_T_max  0.7372
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+17.3761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7712
_reflns_number_total             10360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03989g2.cif
_cod_data_source_block           Pbhfa_2-monoglyme
_cod_depositor_comments          'Adding full bibliography for 7715142.cif.'
_cod_database_code               7715142
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              7917