Multifunctional Two-Dimensional Metal-Organic Frameworks for Radionuclide Sequestration and Detection.
Surbella, 3rd, Robert G; Reilly, Dallas D.; Sinnwell, Michael A.; McNamara, Bruce K.; Sweet, Lucas E.; Schwantes, Jon M.; Thallapally, Praveen K.; ACS applied materials & interfaces 13 (2021) 45696–45707; doi:10.1021/acsami.1c11018

data_4519048
_publ_section_title
;
 Multifunctional Two-Dimensional Metal-Organic Frameworks for Radionuclide
 Sequestration and Detection.
;
_journal_issue                   38
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              45696
_journal_page_last               45707
_journal_paper_doi               10.1021/acsami.1c11018
_journal_volume                  13
_journal_year                    2021
_chemical_compound_source
;
;
_chemical_formula_moiety         '[Tb(C12H6N2O4)3(C15H10N3)]'
_chemical_formula_sum            'C33 H20 N6 O9 Tb'
_chemical_formula_weight         803.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                81.8330(10)
_cell_angle_beta                 81.4420(10)
_cell_angle_gamma                79.3540(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6105(3)
_cell_length_b                   13.6163(5)
_cell_length_c                   13.6664(5)
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.852
_cell_measurement_theta_min      6.040
_cell_volume                     1546.32(10)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia)'
_computing_publication_material  'Crystal Maker V 10.4.6 (Palmer)'
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_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            168106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.469
_diffrn_reflns_theta_min         3.020
_diffrn_source                   'Sealed Tube, Triumph monochromator'
_diffrn_source_type              Seimens
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_correction_T_min  0.4956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Krause, et. al J. Appl. Cryst. 2015'
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             794
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.133
_refine_diff_density_max         3.552
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         15102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+4.8077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13616
_reflns_number_total             15102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c11018_si_002.cif
_cod_data_source_block           compound_2
_cod_database_code               4519048
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.361
_shelx_estimated_absorpt_t_max   0.745
_shelx_res_checksum              40619
_shelx_hkl_checksum              79949