Selective Th(iv) capture from a new metal-organic framework with O<sup>-</sup> groups.
Guo, Xiang-Guang; Su, Jia; Xie, Wen-Qi; Ni, Shuai-Nan; Gao, Yun; Su, Xiang; Sun, Xiao-Qi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4060–4066; doi:10.1039/c9dt04912f

data_7703969
_publ_section_title
;
 Selective Th(iv) capture from a new metal-organic framework with
 O<sup>-</sup> groups.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4060
_journal_page_last               4066
_journal_paper_doi               10.1039/c9dt04912f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C26 H22 N5 O7 Zn'
_chemical_formula_weight         581.86
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-24 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 134.64
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7108(8)
_cell_length_b                   25.6088(11)
_cell_length_c                   15.9567(6)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.40
_cell_volume                     6603.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'bruker D8 venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22814
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_correction_T_min  0.8584
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.825
_refine_diff_density_min         -4.070
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.401
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+35.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                6729
_reflns_number_total             7550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04912f2.cif
_cod_data_source_block           a
_cod_original_cell_volume        6603.8(4)
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7703969