Regulating charge transfer of copper(i) coordination compounds <i>via</i> conformation engineering for highly efficient radioluminescence and 3D X-ray imaging.
Zhu, Yongkang; Deng, Yongjing; Li, Qianxi; Ding, Ning; Wang, Yulong; Wang, Mengzhu; Zhang, Kenneth Yin; Liu, Shujuan; Zhao, Qiang; Chemical science 16 (2025) 22690–22700; doi:10.1039/d5sc06329a

data_1576064
_publ_section_title
;
 Regulating charge transfer of copper(i) coordination compounds <i>via</i>
 conformation engineering for highly efficient radioluminescence and 3D
 X-ray imaging.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22690
_journal_page_last               22700
_journal_paper_doi               10.1039/d5sc06329a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C44 H36 Cu4 I4 N4 O4'
_chemical_formula_sum            'C44 H36 Cu4 I4 N4 O4'
_chemical_formula_weight         1446.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-10-15 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.525(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.128(3)
_cell_length_b                   9.0436(10)
_cell_length_c                   21.557(2)
_cell_measurement_reflns_used    8471
_cell_measurement_temperature    298.99
_cell_measurement_theta_max      30.183
_cell_measurement_theta_min      2.276
_cell_volume                     4800.0(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.99
_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  0.0524
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17585
_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         26.371
_diffrn_reflns_theta_min         2.399
_exptl_absorpt_coefficient_mu    4.365
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.2975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.3988.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0270P)^2^+25.7385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3646
_reflns_number_total             4908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06329a3.cif
_cod_data_source_block           111111a
_cod_depositor_comments
'Adding full bibliography for 1576063--1576065.cif.'
_cod_original_cell_volume        4799.9(10)
_cod_database_code               1576064
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C29 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C30: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C19(H19), C6(H6), C10(H10), C15(H15), C13(H13), C20(H20), C16(H16),
 C17(H17), C9(H9), C14(H14), C23(H23), C22(H22), C29(H29), C30(H30), C26(H26),
 C27(H27), C28(H28)
2.b Fitted hexagon refined as free rotating group:
 C29(C30,C25,C26,C27,C28)
;
_shelx_res_checksum              26747
_olex2_submission_special_instructions 'No special instructions were received'