Rational Construction of Porous Metal-Organic Frameworks for Uranium(VI) Extraction: The Strong Periodic Tendency with a Metal Node.
Zhang, Zhi-Hui; Lan, Jian-Hui; Yuan, Li-Yong; Sheng, Pan-Pan; He, Ming-Yang; Zheng, Li-Rong; Chen, Qun; Chai, Zhi-Fang; Gibson, John K.; Shi, Wei-Qun; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c02121

data_4517494
_publ_section_title
;
 Rational Construction of Porous Metal-Organic Frameworks for Uranium(VI)
 Extraction: The Strong Periodic Tendency with a Metal Node.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c02121
_journal_year                    2020
_chemical_formula_sum            'C58 H53 N4 O28 Y3'
_chemical_formula_weight         1520.77
_space_group_crystal_system      triclinic
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
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_cell_angle_beta                 67.260(3)
_cell_angle_gamma                87.751(4)
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_cell_length_b                   12.1973(9)
_cell_length_c                   13.4782(11)
_cell_measurement_reflns_used    7225
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      3.10
_cell_volume                     1572.3(2)
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.875
_exptl_absorpt_coefficient_mu    2.836
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       Block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5562
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_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0959
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_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+17.2879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4114
_reflns_number_total             5562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c02121_si_002.cif
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_shelx_estimated_absorpt_t_min   0.574
_shelx_estimated_absorpt_t_max   0.629
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_shelx_res_checksum              69067
_shelx_hkl_checksum              6902