A radical photochromic metal-organic framework for boosting NIR-II photothermal conversion and therapy
Zhang, Hao; Zhang, Ling-hua; Zhong, Yue; Zhou, Jiaqi; Li, Yuanyuan; Zhang, Ping; Xi, Junting; Shi, Wei; Qian, Hai; Chemical Communications  (2022) –; doi:10.1039/D2CC04064F

data_7130641
_publ_section_title
;
 A radical photochromic metal-organic framework for boosting NIR-II
 photothermal conversion and therapy
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04064F
_journal_year                    2022
_chemical_formula_moiety         '[Zn4(PTIA)(TPT)2(H2O)2].(7H2O)'
_chemical_formula_sum            'C62 H66 N24 O25 Zn4'
_chemical_formula_weight         1808.86
_chemical_name_common            Zn-PTIA-TPT
_chemical_name_systematic        pMOF
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-05-26 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.048(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8273(4)
_cell_length_b                   32.5702(10)
_cell_length_c                   11.6532(4)
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8510
_cell_measurement_theta_min      3.8500
_cell_volume                     3660.8(2)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1281
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         2.713
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89577
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             1852
_exptl_crystal_preparation       'Photochromism, Photothermal Conversion'
_exptl_crystal_recrystallization_method 'hydrothermal reaction'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         10124
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0683P)^2^+0.1726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8611
_reflns_number_total             10124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04064f2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7130641
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.768
_shelx_res_checksum              8543
_shelx_hkl_checksum              47679