Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66.
Hastings, Ashley; Ray, Debmalya; Jeong, WooSeok; Gagliardi, Laura; Farha, Omar K.; Hixon, Amy E.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01895

data_4134927
_publ_section_title
;
 Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis
 of Pu-UiO-66.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01895
_journal_year                    2020
_chemical_formula_sum            'C84 H60 O24 Pu3'
_chemical_formula_weight         2179.32
_chemical_name_common            'Plutonium(IV) benzoate chain'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 116.2000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.596(3)
_cell_length_b                   15.3727(18)
_cell_length_c                   25.369(3)
_cell_measurement_reflns_used    8168
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.34
_cell_measurement_theta_min      2.41
_cell_volume                     7906.8(17)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.650
_diffrn_reflns_theta_max         23.650
_diffrn_reflns_theta_min         1.004
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       'rectangular plates'
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7449
_exptl_transmission_factor_min   0.6038
_refine_diff_density_max         2.295
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         11898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+19.5573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8526
_reflns_number_total             11898
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c01895_si_003.cif
_cod_data_source_block           p21c_a
_cod_original_cell_volume        7907.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134927
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              26475
_shelx_hkl_checksum              58075