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_4516656
_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         '(Th4 O2) O28.5 (C34 H16 Br2)2 (C3 N H6)'
_chemical_formula_sum            'C71 H38 Br4 N O28.5 Th4'
_chemical_formula_weight         2608.82
_space_group_crystal_system      hexagonal
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-04 deposited with the CCDC.
2018-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   27.0704(8)
_cell_length_b                   27.0704(8)
_cell_length_c                   33.5896(12)
_cell_measurement_reflns_used    7077
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.78
_cell_measurement_theta_min      3.24
_cell_volume                     21316.9(12)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0944
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            77479
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        61.440
_diffrn_reflns_theta_max         61.440
_diffrn_reflns_theta_min         1.884
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    15.043
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7194
_exptl_crystal_size_max          80
_exptl_crystal_size_mid          40
_exptl_crystal_size_min          40
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4327
_reflns_number_total             5631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            an9b00188_si_003.cif
_cod_data_source_block           Th-NU-1011
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        21316.9(15)
_cod_original_formula_sum        'C71 H38 Br4 N O28.50 Th4'
_cod_database_code               4516656
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              58282
_shelx_hkl_checksum              68841
_shelx_fab_checksum              39590