Designing Highly Stable Coordination-Driven Metallacycle for Imaging-Guided Photodynamic Cancer Theranostics
He, Lizhen; Cai, Li-Xuan; Li, Meng-Hua; Zhang, Guanglu; Zhou, Lipeng; Chen, Tianfeng; Lin, Mei-Jin; Sun, Qing-Fu; Chemical Science  (2020) –; doi:10.1039/D0SC02236E

data_1558450
_publ_section_title
;
 Designing Highly Stable Coordination-Driven Metallacycle for
 Imaging-Guided Photodynamic Cancer Theranostics
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02236E
_journal_year                    2020
_chemical_formula_sum            'C408 H400 N48 O64 Pd8'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21kr1f
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-01-28 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
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_cell_angle_gamma                70.024(3)
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_cell_length_b                   27.0021(9)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.7230
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_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.972
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_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.972
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.198
_diffrn_reflns_theta_min         3.405
_exptl_absorpt_coefficient_mu    2.048
_exptl_crystal_colour            red
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_refine_diff_density_max         2.066
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         60159
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_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1135
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1624P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2907
_refine_ls_wR_factor_ref         0.3556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27647
_reflns_number_total             60159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02236e2.cif
_cod_data_source_block           1_sq_s
_cod_original_cell_volume        16907.2(9)
_cod_database_code               1558450
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_shelx_res_checksum              96226
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