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_1573218
_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         'C32 H44 Cu4 I6 N8 O2, C2 H3 N'
_chemical_formula_sum            'C34 H47 Cu4 I6 N9 O2'
_chemical_formula_weight         1629.36
_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     dual
_audit_creation_date             2023-12-14
_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                73.930(6)
_cell_angle_beta                 67.168(5)
_cell_angle_gamma                71.862(6)
_cell_formula_units_Z            1
_cell_length_a                   10.1107(15)
_cell_length_b                   11.2297(18)
_cell_length_c                   11.9172(17)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      28.162
_cell_measurement_theta_min      2.246
_cell_volume                     1166.1(3)
_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 0.996
_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  0.0473
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_min         1.884
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.811
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0919 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.6567.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0219P)^2^+6.2750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4857
_reflns_number_total             5799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06242f2.cif
_cod_data_source_block           1683_hxz_0m
_cod_depositor_comments
'Adding full bibliography for 1573216--1573219.cif.'
_cod_database_code               1573218
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.654
_shelx_estimated_absorpt_t_min   0.542
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5-C18
 1.16 with sigma of 0.02
 C18-C17
 1.46 with sigma of 0.02
 N5-C17
 2.62 with sigma of 0.02
 O1-C14
 1.43 with sigma of 0.01
3. Rigid bond restraints
 O1, N4, C10, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
 N5, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N5 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O1 \\sim N4 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Fixed Sof: N5(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C16(H16)
6.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), C15(H15A,H15B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_shelx_res_checksum              56662
_shelx_hkl_checksum              68512
_olex2_submission_special_instructions 'No special instructions were received'