A Multifunctional Tb-MOF Detector for H2O2, Fe3+, Cr2O72‒, and TPA Explosive Featuring Coexistence of Binuclear and Tetranuclear Clusters
Chai, Hong-mei; Zhang, Gang-qiang; Jiao, Chun-xia; Ren, Yi-xia; Gao, Lou-jun; ACS Omega 5 (2020) 33039–33046; doi:10.1021/acsomega.0c04526

data_4518323
_publ_section_title
;
 A Multifunctional Tb-MOF Detector for H2O2, Fe3+, Cr2O72--, and TPA
 Explosive Featuring Coexistence of Binuclear and Tetranuclear Clusters
;
_journal_issue                   51
_journal_name_full               'ACS Omega'
_journal_page_first              33039
_journal_page_last               33046
_journal_paper_doi               10.1021/acsomega.0c04526
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C414 H204 O232 Tb30'
_chemical_formula_weight         13657.36
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   38.8146(15)
_cell_length_b                   38.8146(15)
_cell_length_c                   11.1146(4)
_cell_measurement_temperature    273(2)
_cell_volume                     14501.6(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            77196
_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         27.526
_diffrn_reflns_theta_min         3.039
_exptl_absorpt_coefficient_mu    3.685
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             6494
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.264
_refine_diff_density_max         2.437
_refine_diff_density_min         -3.514
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.255(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         14630
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.176
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                14283
_reflns_number_total             14630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c04526_si_001.cif
_cod_data_source_block           t
_cod_depositor_comments          'Adding full bibliography for 4518323.cif.'
_cod_original_cell_volume        14501.6(12)
_cod_database_code               4518323
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.269
_shelx_estimated_absorpt_t_max   0.443
_shelx_res_checksum              98919
_shelx_hkl_checksum              71899