Interstitial and substitutional doping of Mn<sup>2+</sup> in 2D PEA<sub>2</sub>PbBr<sub>4</sub> and BA<sub>2</sub>PbBr<sub>4</sub> perovskites.
Kuruppu, Udara M.; Magdaleno, Alvaro J.; Kshirsagar, Anuraj S.; Donnadieu, Bruno; Prins, Ferry; Gangishetty, Mahesh K.; Chemical communications (Cambridge, England) 60 (2024) 14960–14963; doi:10.1039/d4cc04074k

data_7133987
_publ_section_title
;
 Interstitial and substitutional doping of Mn<sup>2+</sup> in 2D
 PEA<sub>2</sub>PbBr<sub>4</sub> and BA<sub>2</sub>PbBr<sub>4</sub>
 perovskites.
;
_journal_issue                   100
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14960
_journal_page_last               14963
_journal_paper_doi               10.1039/d4cc04074k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C4 H11 Br Mn0.80 N Pb0.70'
_chemical_formula_sum            'C4 H11 Br Mn0.8 N Pb0.7'
_chemical_formula_weight         342.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.2611(9)
_cell_length_b                   8.1366(9)
_cell_length_c                   27.461(3)
_cell_measurement_reflns_used    5916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.566
_cell_measurement_theta_min      2.878
_cell_volume                     1845.9(4)
_computing_cell_refinement       'APEX5 v2023.9.2'
_computing_data_collection       'APEX5 v2023.9.2'
_computing_data_reduction        'Saint, APEX5 v2023.9.2.'
_computing_molecular_graphics    'Mercury 2022-3.0,POV-Ray v 3.7'
_computing_publication_material  'APEX5 v2023.9.2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS D8 Venture'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            53748
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_min         2.878
_exptl_absorpt_coefficient_mu    18.124
_exptl_absorpt_correction_T_max  0.305
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1235
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.086
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_refine_diff_density_min         -6.184
_refine_diff_density_rms         0.961
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2817
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0876
_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^)+(0.1546P)^2^+39.6749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2705
_refine_ls_wR_factor_ref         0.2757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2598
_reflns_number_total             2817
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04074k2.cif
_cod_data_source_block           mo-ba_400_mn_a
_cod_depositor_comments
'Adding full bibliography for 7133987--7133988.cif.'
_cod_original_formula_sum        'C4 H11 Br Mn0.80 N Pb0.70'
_cod_database_code               7133987
_shelx_estimated_absorpt_t_min   0.077
_shelx_estimated_absorpt_t_max   0.305
_shelx_res_checksum              8368
_shelx_hkl_checksum              24910