[(CH3)2NH2]2PdBr4, a layered hybrid halide perovskite semiconductor with improved optical and electrical properties
Trabelsi, Kawther; Drissi, Nidhal; Hajlaoui, Fadhel; Zighrioui, Mustapha; Rhaiem, Abdallah; Audebrand, Nathalie; Roisnel, Thierry; Karim, Karoui; RSC Advances 13 (2023) 23348–23358; doi:10.1039/D3RA04085B

data_7247157
_publ_section_title
;
 [(CH3)2NH2]2PdBr4, a layered hybrid halide perovskite semiconductor with
 improved optical and electrical properties
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              23348
_journal_page_last               23358
_journal_paper_doi               10.1039/D3RA04085B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'Br4 Pd, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Br4 N2 Pd'
_chemical_formula_weight         518.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.340(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.182(2)
_cell_length_b                   7.2741(7)
_cell_length_c                   9.8478(10)
_cell_measurement_reflns_used    3364
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5025
_cell_measurement_theta_min      3.6428
_cell_volume                     1302.1(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1503
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         3.016
_exptl_absorpt_coefficient_mu    13.657
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.871
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+104.1012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1360
_reflns_number_total             1503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04085b2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247157
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.081
_shelx_estimated_absorpt_t_max   0.611
_shelx_res_checksum              69876