A flexible ligand and halogen engineering enable one phosphor-based full-color persistent luminescence in hybrid perovskitoids.
Xiao, Guowei; Ma, Yu-Juan; Qi, Zhenhong; Fang, Xiaoyu; Chen, Tianhong; Yan, Dongpeng; Chemical science 15 (2024) 3625–3632; doi:10.1039/d3sc06845e

data_1570835
_publ_section_title
;
 A flexible ligand and halogen engineering enable one phosphor-based
 full-color persistent luminescence in hybrid perovskitoids.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3625
_journal_page_last               3632
_journal_paper_doi               10.1039/d3sc06845e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C6 H12 Br3 Cd N3 O0'
_chemical_formula_weight         478.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-04-02 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.696(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.99480(10)
_cell_length_b                   8.67360(10)
_cell_length_c                   16.9504(3)
_cell_measurement_reflns_used    8992
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7190
_cell_measurement_theta_min      5.0820
_cell_volume                     1169.60(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.700
_diffrn_reflns_theta_min         5.099
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    26.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.731
_refine_diff_density_min         -2.186
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0540
_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^)+(0.1205P)^2^+8.9705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2330
_reflns_number_total             2383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06845e2.cif
_cod_data_source_block           CdBr_apim1
_cod_depositor_comments
'Adding full bibliography for 1570834--1570839.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1570835
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              12998