Achieving cuprous iodide hybrid materials with long luminescence lifetimes and high internal quantum yields via aggregation-induced emission
Xue, Zhen-Dong; Zhang, Yi; Zhu, Hao-Yu; Shao, Juan-Juan; Gao, Qiang; Wang, Fang-Ming; CrystEngComm 27 (2025) 661–667; doi:10.1039/D4CE00898G

data_7249699
_publ_section_title
;
 Achieving cuprous iodide hybrid materials with long luminescence
 lifetimes and high internal quantum yields via aggregation-induced
 emission
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              661
_journal_page_last               667
_journal_paper_doi               10.1039/D4CE00898G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C39 Cu I N2 P2'
_chemical_formula_sum            'C39 Cu I N2 P2'
_chemical_formula_weight         748.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2021-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.043(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1546(3)
_cell_length_b                   12.9738(3)
_cell_length_c                   21.2555(5)
_cell_measurement_reflns_used    6116
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.31
_cell_volume                     3560.40(14)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25378
_diffrn_reflns_theta_full        25.3498
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3969
_exptl_crystal_description       block
_exptl_crystal_F_000             1440.9813
_refine_diff_density_max         0.6638
_refine_diff_density_min         -0.5362
_refine_diff_density_rms         0.1119
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             8.8335
_refine_ls_goodness_of_fit_ref   1.2909
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2909
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.0261
_refine_ls_shift/su_mean         0.0025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+3.6353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -11
_reflns_number_gt                5003
_reflns_number_total             6516
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00898g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7249699--7249702.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7249699
_olex2_refinement_description
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
;
_olex2_submission_special_instructions 'No special instructions were received'