Synthetic Control of Thorium Polyoxo-Clusters in Metal‒Organic Frameworks toward New Thorium-Based Materials
Li, Peng; Wang, Xingjie; Otake, Ken-ichi; Lyu, Jiafei; Hanna, Sylvia L.; Islamoglu, Timur; Farha, Omar K.; ACS Applied Nano Materials 2 (2019) 2260–; doi:10.1021/acsanm.9b00188

data_4516655
_publ_section_title
;
 Synthetic Control of Thorium Polyoxo-Clusters in Metal--Organic
 Frameworks toward New Thorium-Based Materials
;
_journal_issue                   4
_journal_name_full               'ACS Applied Nano Materials'
_journal_page_first              2260
_journal_paper_doi               10.1021/acsanm.9b00188
_journal_volume                  2
_journal_year                    2019
_chemical_formula_moiety         'Th6 O30 (C34 H16 Br2)2 (C)3.6'
_chemical_formula_sum            'C71.6 H32 Br4 O30 Th6'
_chemical_formula_weight         3084.05
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-10-26 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   41.2089(17)
_cell_length_b                   41.2089(17)
_cell_length_c                   12.2663(7)
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.06
_cell_measurement_theta_min      3.28
_cell_volume                     18039.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            44486
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        60.126
_diffrn_reflns_theta_max         60.126
_diffrn_reflns_theta_min         2.476
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    12.818
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            'no color'
_exptl_crystal_density_diffrn    0.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4145
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.048
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         5075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4067
_reflns_number_total             5075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            an9b00188_si_002.cif
_cod_data_source_block           Th-MOF-csq
_cod_original_cell_volume        18039.6(18)
_cod_original_formula_sum        'C71.60 H32 Br4 O30 Th6'
_cod_database_code               4516655
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              21482
_shelx_hkl_checksum              39096
_shelx_fab_checksum              38166