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_1575681
_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            'C12 H24 I6 N2 O2 Pb2'
_chemical_formula_weight         1404.11
_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-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                 99.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.752(9)
_cell_length_b                   8.8280(18)
_cell_length_c                   8.8370(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3517.9(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17034
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.735
_diffrn_reflns_theta_min         1.779
_exptl_absorpt_coefficient_mu    14.129
_exptl_crystal_density_diffrn    2.651
_exptl_crystal_F_000             2432
_refine_diff_density_max         48.438
_refine_diff_density_min         -5.713
_refine_diff_density_rms         1.780
_refine_ls_extinction_coef       0.0042(10)
_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   4.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      5.202
_refine_ls_R_factor_all          0.3128
_refine_ls_R_factor_gt           0.2897
_refine_ls_shift/su_max          2.594
_refine_ls_shift/su_mean         0.214
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6612
_refine_ls_wR_factor_ref         0.6770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3708
_reflns_number_total             5146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00805k1.cif
_cod_data_source_block           3TFMA_a
_cod_depositor_comments
'Adding full bibliography for 1575681--1575682.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575681
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27118