Near-infrared light emitting diodes based on an oxygen moiety containing 2D Ruddlesden–Popper perovskites
Jung, Mi-Hee; CrystEngComm 27 (2025) 6660–6671; doi:10.1039/D5CE00805K

data_1575682
_publ_section_title
;
 Near-infrared light emitting diodes based on an oxygen moiety containing
 2D Ruddlesden--Popper perovskites
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6660
_journal_page_last               6671
_journal_paper_doi               10.1039/D5CE00805K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C30 H78 I21 N6 O6 Pb6'
_chemical_formula_weight         4527.02
_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_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.235(4)
_cell_length_b                   54.000(11)
_cell_length_c                   8.7440(18)
_cell_measurement_temperature    293(2)
_cell_volume                     10027(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.705
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.838
_diffrn_reflns_Laue_measured_fraction_max 0.705
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            75083
_diffrn_reflns_point_group_measured_fraction_full 0.838
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.459
_diffrn_reflns_theta_min         1.486
_exptl_absorpt_coefficient_mu    15.746
_exptl_crystal_density_diffrn    2.999
_exptl_crystal_F_000             7812
_refine_diff_density_max         4.737
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       0.00060(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         14607
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          4.597
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2940
_refine_ls_wR_factor_ref         0.3315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7585
_reflns_number_total             14607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00805k1.cif
_cod_data_source_block           tffpbi2_1_a_pl
_cod_depositor_comments
'Adding full bibliography for 1575681--1575682.cif.'
_cod_database_code               1575682
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              39950