An acceptor motor-driven electronic donor-acceptor supramolecular scaffold towards imaging-guided tumor therapy.
Zheng, Canze; Zhu, Liwei; Zhang, Jianyu; Deng, Xin; Zhong, Zhengyao; He, Xiang; Zhang, Qiaoyun; Liu, Junkai; Meng, Miao; Lam, Jacky W. Y.; Li, Ying; Chen, Ming; Tang, Ben Zhong; Chemical science 16 (2025) 20048–20060; doi:10.1039/d5sc05770a

data_1575868
_publ_section_title
;
 An acceptor motor-driven electronic donor-acceptor supramolecular
 scaffold towards imaging-guided tumor therapy.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              20048
_journal_page_last               20060
_journal_paper_doi               10.1039/d5sc05770a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C18 N12, 2(C3 H6 O), 2(C10 H6)'
_chemical_formula_sum            'C44 H24 N12 O2'
_chemical_formula_weight         752.75
_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             2024-01-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-01-04 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                61.106(6)
_cell_angle_beta                 83.437(4)
_cell_angle_gamma                84.556(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5545(5)
_cell_length_b                   13.9466(8)
_cell_length_c                   14.0437(8)
_cell_measurement_reflns_used    5965
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      73.7770
_cell_measurement_theta_min      3.5550
_cell_volume                     1796.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -62.00  26.00   1.00    1.01    --  -40.98  57.00 -60.00   88
  2  \w    -65.00  30.00   1.00    1.01    --  -40.98  37.00-150.00   95
  3  \w    -80.00  -8.00   1.00    1.01    --  -40.98 125.00 -60.00   72
  4  \w   -107.00 -18.00   1.00    1.01    --  -40.98 -37.00  30.00   89
  5  \w     59.00  89.00   1.00    1.01    --   40.98-125.00-180.00   30
  6  \w     74.00 109.00   1.00    4.00    --  107.58 -94.00-120.00   35
  7  \w     60.00 132.00   1.00    4.00    --  107.58 -61.00-180.00   72
  8  \w     88.00 172.00   1.00    4.00    --  107.58  30.00-180.00   84
  9  \w    106.00 168.00   1.00    4.00    --  107.58 125.00-150.00   62
 10  \w     97.00 177.00   1.00    4.00    --  107.58 125.00-180.00   80
 11  \w     87.00 131.00   1.00    4.00    --  107.58  45.00 -30.00   44
 12  \w     83.00 176.00   1.00    4.00    --  107.58  30.00 -90.00   93
 13  \w     72.00 133.00   1.00    4.00    --  107.58 -45.00  90.00   61
 14  \w     85.00 118.00   1.00    4.00    --  107.58-125.00 150.00   33
 15  \w     37.00  66.00   1.00    4.00    --  107.58 -61.00   0.00   29
 16  \w     52.00 104.00   1.00    4.00    --  107.58 -94.00 -30.00   52
 17  \w     25.00 109.00   1.00    4.00    --  107.58 -94.00 150.00   84
 18  \w    108.00 152.00   1.00    4.00    --  107.58 125.00 120.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1157485000
_diffrn_orient_matrix_UB_12      -0.0820903000
_diffrn_orient_matrix_UB_13      0.0352201000
_diffrn_orient_matrix_UB_21      0.0799784000
_diffrn_orient_matrix_UB_22      0.0789793000
_diffrn_orient_matrix_UB_23      -0.1028927000
_diffrn_orient_matrix_UB_31      0.0428712000
_diffrn_orient_matrix_UB_32      0.0545422000
_diffrn_orient_matrix_UB_33      0.0629990000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.843
_diffrn_reflns_theta_min         3.606
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+0.0365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5868
_reflns_number_total             7058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05770a2.cif
_cod_data_source_block           a4-d13ace
_cod_depositor_comments
'Adding full bibliography for 1575868--1575869.cif.'
_cod_original_cell_volume        1796.16(19)
_cod_database_code               1575868
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.943
_shelx_estimated_absorpt_t_min   0.891
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00V(H00V), C00W(H00W), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E)
2.b Idealised Me refined as rotating group:
 C01J(H01K,H01L,H01M), C01K(H01N,H01O,H01P), C01L(H01B,H01F,H01G), C01M(H01H,
 H01I,H01J)
;
_shelx_res_checksum              73038
_olex2_date_sample_data_collection 2023-03-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.821
_oxdiff_exptl_absorpt_empirical_full_min 0.303