Host–guest binding of tetracationic cyclophanes to photodynamic agents inhibits posttreatment phototoxicity and maintains antitumour efficacy
Sun, Jian-Da; Liu, Yamin; Zhao, Zijian; Yu, Shang-Bo; Qi, Qiao-Yan; Zhou, Wei; Wang, Hui; Hu, Ke; Zhang, Dan-Wei; Li, Zhan-Ting; RSC Medicinal Chemistry  (2023) –; doi:10.1039/D2MD00463A

data_7246290
_publ_section_title
;
 Host--guest binding of tetracationic cyclophanes to photodynamic agents
 inhibits posttreatment phototoxicity and maintains antitumour efficacy
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D2MD00463A
_journal_year                    2023
_chemical_formula_sum            'C56 H44 F18.5 N4 P4'
_chemical_formula_weight         1248.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.553(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.051(4)
_cell_length_b                   17.961(10)
_cell_length_c                   16.080(4)
_cell_measurement_reflns_used    1079
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.47
_cell_measurement_theta_min      17.58
_cell_volume                     3529(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24714
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.996
_diffrn_reflns_theta_min         3.332
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       block
_exptl_crystal_F_000             1269
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7173
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1199
_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^)+(0.1311P)^2^+11.0094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3273
_refine_ls_wR_factor_ref         0.3351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5532
_reflns_number_total             7173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2md00463a2.cif
_cod_data_source_block           platon_sq
_cod_original_cell_volume        3530(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C56 H44 F18.50 N4 P4'
_cod_database_code               7246290
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              18839
_shelx_fab_checksum              33259