Spacer cation enabled dimension control for efficient and wavelength-tunable blue perovskite light-emitting diodes
Liu, Qingxiang; Wu, Xinan; Coffey, Aidan H.; Yang, Hanjun; Park, Jee Yung; Hu, Qixuan; Ma, Ke; Zhu, Chenhui; Zhao, Yong Sheng; Dou, Letian; Wang, Kang; Chemical Communications 61 (2025) 7644–7647; doi:10.1039/D5CC01292A

data_7134418
_publ_section_title
;
 Spacer cation enabled dimension control for efficient and
 wavelength-tunable blue perovskite light-emitting diodes
;
_journal_issue                   42
_journal_name_full               'Chemical Communications'
_journal_page_first              7644
_journal_page_last               7647
_journal_paper_doi               10.1039/D5CC01292A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'Br8 Pb2, 4(C14 H16 N)'
_chemical_formula_sum            'C56 H64 Br8 N4 Pb2'
_chemical_formula_weight         1846.77
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.483(2)
_cell_angle_beta                 90.784(2)
_cell_angle_gamma                90.022(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6289(6)
_cell_length_b                   11.6771(5)
_cell_length_c                   22.3900(14)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28.2723
_cell_measurement_theta_min      2.7555
_cell_volume                     3014.2(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1117 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.2075
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    10.919
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.455
_refine_diff_density_min         -3.695
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         53839
_refine_ls_number_restraints     2448
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0880
_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^)+(0.0001P)^2^+31.6029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2890
_refine_ls_wR_factor_ref         0.3350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28364
_reflns_number_total             53839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01292a2.cif
_cod_data_source_block           2P_Pb_Br_n1_2_0m_5
_cod_depositor_comments          'Adding full bibliography for 7134418.cif.'
_cod_database_code               7134418
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              10732
_shelx_hkl_checksum              29606