Green-Emission Metal-Organic Framework-Based Nanoprobe for Imaging Dual Tumor Biomarkers in Living Cells.
Kong, Xiang-Jing; Ji, Xiaoting; He, Tao; Xie, Lin-Hua; Zhang, Yong-Zheng; Lv, Haoyuan; Ding, Caifeng; Li, Jian-Rong; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c10038

data_4517876
_publ_section_title
;
 Green-Emission Metal-Organic Framework-Based Nanoprobe for Imaging Dual
 Tumor Biomarkers in Living Cells.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c10038
_journal_year                    2020
_chemical_formula_sum            'C108 H52 N4 O36 Zr6'
_chemical_formula_weight         2528.85
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.0404(3)
_cell_length_b                   18.0404(3)
_cell_length_c                   20.6034(4)
_cell_measurement_reflns_used    3626
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5950
_cell_measurement_theta_min      4.2930
_cell_volume                     6705.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14088
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.385
_diffrn_reflns_theta_min         3.256
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    0.626
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0928
_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^)+(0.1844P)^2^+12.9905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.2994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2657
_reflns_number_total             3751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c10038_si_002.cif
_cod_data_source_block           BUT-88
_cod_original_cell_volume        6705.5(3)
_cod_database_code               4517876
_shelxl_version_number           2014-1
_shelx_res_checksum              59791
_shelx_hkl_checksum              2099
_shelx_fab_checksum              31346