A mixed-ligand strategy regulates thorium-based MOFs.
Huang, Zhi-Wei; Hu, Kong-Qiu; Mei, Lei; Kong, Xiang-He; Yu, Ji-Pan; Liu, Kang; Zeng, Li-Wen; Chai, Zhi-Fang; Shi, Wei-Qun; Dalton transactions (Cambridge, England : 2003) 49 (2020) 983–987; doi:10.1039/c9dt04158c

data_7703017
_publ_section_title
;
 A mixed-ligand strategy regulates thorium-based MOFs.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              983
_journal_page_last               987
_journal_paper_doi               10.1039/c9dt04158c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '[Th3(TCPP)2(bqdc)(DMF)2(H2O)(O)][solvent]'
_chemical_formula_sum            'C116 H72 N10 O24 Th3 en lv so t'
_chemical_formula_weight         2685.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-11 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.849(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.969(2)
_cell_length_b                   33.2567(19)
_cell_length_c                   16.7836(10)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      50.35
_cell_measurement_theta_min      3.02
_cell_volume                     17078.0(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52352
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        50.770
_diffrn_reflns_theta_max         50.770
_diffrn_reflns_theta_min         1.962
_exptl_absorpt_coefficient_mu    8.748
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4373
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_description       block
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.208
_refine_diff_density_min         -2.870
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         9134
_refine_ls_number_restraints     814
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0660P)^2^+357.6210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7193
_reflns_number_total             9134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04158c2.cif
_cod_data_source_block           20180513_hzw_20hu118_thtcppc_0_a_sq
_cod_depositor_comments
'Adding full bibliography for 7703016--7703017.cif.'
_cod_original_cell_volume        17077.9(18)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C116 H72 N10 O24 Th3 [solvent]'
_cod_database_code               7703017
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.446
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              15976
_shelx_fab_checksum              25840