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_1576065
_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      tetragonal
_space_group_IT_number           81
_space_group_name_Hall           'P -4'
_space_group_name_H-M_alt        'P -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-05
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.993(2)
_cell_length_b                   10.993(2)
_cell_length_c                   9.771(2)
_cell_measurement_reflns_used    6185
_cell_measurement_temperature    292.26
_cell_measurement_theta_max      34.52
_cell_measurement_theta_min      2.62
_cell_volume                     1180.8(4)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      292.26
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_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  0.0436
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13369
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.537
_diffrn_reflns_theta_min         2.620
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.3778
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.5059.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(16)
_refine_ls_extinction_coef       0.0139(7)
_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   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0136P)^2^+1.0253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                2809
_reflns_number_total             4717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06329a3.cif
_cod_data_source_block           111111m
_cod_depositor_comments
'Adding full bibliography for 1576063--1576065.cif.'
_cod_original_cell_volume        1180.8(6)
_cod_database_code               1576065
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.403
_shelx_estimated_absorpt_t_min   0.370
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C008(H008), C009(H009), C00B(H00B), C00C(H00C),
 C00D(H00D), C00E(H00E), C00F(H00F)
;
_shelx_res_checksum              48109
_olex2_submission_special_instructions 'No special instructions were received'