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_1573216
_publ_section_title
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 Strongly photoluminescent and radioluminescent copper(i) iodide hybrid
 materials made of coordinated ionic chains.
;
_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         'C15 H21 Cu2 I3 N4 O, C2 H3 N'
_chemical_formula_sum            'C17 H24 Cu2 I3 N5 O'
_chemical_formula_weight         822.19
_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                 108.662(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8995(5)
_cell_length_b                   16.7093(8)
_cell_length_c                   13.8142(6)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      29.311
_cell_measurement_theta_min      2.318
_cell_volume                     2383.61(19)
_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 0.997
_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  0.0583
_diffrn_reflns_av_unetI/netI     0.0469
_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       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30486
_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         29.621
_diffrn_reflns_theta_min         1.977
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.687
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.5190.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.00176(11)
_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   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0540
_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^)+17.3421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5231
_reflns_number_total             6693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06242f2.cif
_cod_data_source_block           1685_hxz_0m
_cod_depositor_comments
'Adding full bibliography for 1573216--1573219.cif.'
_cod_original_cell_volume        2383.60(19)
_cod_database_code               1573216
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.600
_shelx_estimated_absorpt_t_min   0.263
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H12A,H12B,H12} of C12, {H14A,H14B,H14} of C14, All C(H,H)
  groups
 At 1.5 times of:
  All O(H) groups, {H17A,H17B,H17C} of C17
2. Restrained distances
 O1A-C14 = O1B-C12
 1.43 with sigma of 0.01
3. Others
 Sof(O1B)=Sof(H1B)=Sof(H12)=Sof(H14A)=Sof(H14B)=1-FVAR(1)
 Sof(O1A)=Sof(H1A)=Sof(H12A)=Sof(H12B)=Sof(H14)=FVAR(1)
4.a Riding coordinates:
 C17(H17A,H17B,H17C)
4.b Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C15(H15)
4.c 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)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
4.e Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_shelx_res_checksum              30001
_shelx_hkl_checksum              76269
_olex2_submission_special_instructions 'No special instructions were received'