Strongly photoluminescent and radioluminescent copper(i) iodide hybrid materials made of coordinated ionic chains.
Chen, Jingwen; Zhou, Kang; Li, Jingbai; Xu, Guozhong; Hei, Xiuze; Li, Jing; Chemical science 16 (2025) 1106–1114; doi:10.1039/d4sc06242f

data_1573217
_publ_section_title
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 Strongly photoluminescent and radioluminescent copper(i) iodide hybrid
 materials made of coordinated ionic chains.
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_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1106
_journal_page_last               1114
_journal_paper_doi               10.1039/d4sc06242f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C16 H23 Cu2 I3 N4 O, C2 H3 N'
_chemical_formula_sum            'C18 H26 Cu2 I3 N5 O'
_chemical_formula_weight         836.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-07-31 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.855(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4530(13)
_cell_length_b                   17.025(2)
_cell_length_c                   12.8883(13)
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      23.680
_cell_measurement_theta_min      2.759
_cell_volume                     2504.0(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26280
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.695
_diffrn_reflns_theta_min         1.986
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.416
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1228 before and 0.0946 after correction.
The Ratio of minimum to maximum transmission is 0.5865.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.00183(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5854
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+20.7752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4436
_reflns_number_total             5854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06242f2.cif
_cod_data_source_block           1686_hxz_0m
_cod_depositor_comments
'Adding full bibliography for 1573216--1573219.cif.'
_cod_original_cell_volume        2504.1(5)
_cod_database_code               1573217
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.137
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1A of O1A, {H11A,H11B,H11} of C11, {H13A,H13B,H13} of C13,
   All C(H,H) groups
 At 1.5 times of:
  H1B of O1B, {H18A,H18B,H18C} of C18
2. Restrained distances
 O1A-H1A
 0.84 with sigma of 0.02
3. Others
 Sof(O1B)=Sof(H1B)=Sof(H11)=Sof(H13A)=Sof(H13B)=1-FVAR(1)
 Sof(O1A)=Sof(H1A)=Sof(H11A)=Sof(H11B)=Sof(H13)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1B(H1B)
;
_shelx_res_checksum              17352
_shelx_hkl_checksum              71032
_olex2_submission_special_instructions 'No special instructions were received'