Pillar[5]arene derived covalent organic materials with pre-encoded molecular recognition for targeted and synergistic cancer photo- and chemotherapy
Yao, Yong; Wang, Yang; Wang, Di; Wang, Jian; Wang, Chenwei; Wang, Jin; Ding, Yue; Chemical Communications  (2022) –; doi:10.1039/D1CC07072J

data_7129507
_publ_section_title
;
 Pillar[5]arene derived covalent organic materials with pre-encoded
 molecular recognition for targeted and synergistic cancer photo- and
 chemotherapy
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07072J
_journal_year                    2022
_chemical_formula_moiety         'C65 H70 O10'
_chemical_formula_sum            'C65 H70 O10'
_chemical_formula_weight         1011.21
_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-2014/7
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.942(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7642(10)
_cell_length_b                   20.8125(13)
_cell_length_c                   18.6567(12)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.24
_cell_volume                     6485.2(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60856
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.469
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         12713
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0605
_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^)+(0.1028P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6510
_reflns_number_total             12713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc07072j2.cif
_cod_data_source_block           gh20200703_a_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129507
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              95955
_shelx_fab_checksum              66096