Plutonium(IV) Cluster with a Hexanuclear [Pu6(OH)4O4]12+ Core
Karah E. Knope; L. Soderholm; Inorganic Chemistry 52 (2013) 6770–6772; doi:10.1021/ic4007185

data_4335222
_publ_contact_author_address
;
Chemical Sciences and Engineering Division
Argonne National Laboratory
9700 South Cass Avenue
Argonne, IL 60439
;
_publ_contact_author_email       kknope@anl.gov
_publ_contact_author_name        'K.E. Knope'
_publ_contact_author_phone       630-252-0957
_publ_section_title
;
 Plutonium(IV) Cluster with a Hexanuclear [Pu6(OH)4O4]12+ Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6770
_journal_page_last               6772
_journal_paper_doi               10.1021/ic4007185
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
' Li6Pu6(OH)4O4(H2O)6(H3NCH2CO2)12,10.5(H2O),Cl18'
_chemical_formula_sum            'C24 H97 Cl18 Li6 N12 O48.5 Pu6'
_chemical_formula_weight         3461.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.497(2)
_cell_length_b                   22.497(2)
_cell_length_c                   15.1236(15)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.49
_cell_volume                     6628.8(11)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'WinGX v1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'bruker Apex II CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25140
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    5.049
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.602
_exptl_crystal_description       plate
_exptl_crystal_F_000             4803
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+79.8309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                2646
_reflns_number_total             3038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4007185_si_002.cif
_cod_data_source_block           compound
_cod_original_cell_volume        6628.6(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C24 H97 Cl18 Li6 N12 O48.50 Pu6'
_cod_database_code               4335222