Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6.
Mounce, Andrew M.; Yasuoka, Hiroshi; Koutroulakis, Georgios; Lee, Jeongseop A.; Cho, Herman; Gendron, Frédéric; Zurek, Eva; Scott, Brian L.; Trujillo, Julie A.; Slemmons, Alice K.; Cross, Justin N.; Thompson, Joe D.; Kozimor, Stosh A.; Bauer, Eric D.; Autschbach, Jochen; Clark, David L.; Inorganic chemistry 55 (2016) 8371–8380; doi:10.1021/acs.inorgchem.6b00735

data_4347864
_publ_section_title
;
 Nuclear Magnetic Resonance Measurements and Electronic Structure of
 Pu(IV) in [(Me)4N]2PuCl6.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8371
_journal_page_last               8380
_journal_paper_doi               10.1021/acs.inorgchem.6b00735
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C8 H24 Cl6 N2 Pu'
_chemical_formula_weight         602.99
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8640(19)
_cell_length_b                   12.8640(19)
_cell_length_c                   12.8640(19)
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.74
_cell_volume                     2128.8(5)
_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w 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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.836
_exptl_absorpt_correction_T_max  0.5789
_exptl_absorpt_correction_T_min  0.4858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2.03 (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.658
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         181
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.621
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0357P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                180
_reflns_number_total             181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00735_si_001.cif
_cod_data_source_block           apx2124a
_cod_original_sg_symbol_H-M      'F m-3m'
_cod_database_code               4347864