Structural and Spectroscopic Characterization of Plutonyl(VI) Nitrate under Acidic Conditions
Andrew J. Gaunt; Iain May; Mary P. Neu; Sean D. Reilly; Brian L. Scott; Inorganic Chemistry 50 (2011) 4244–4246; doi:10.1021/ic200525u

data_4325125
_publ_section_title
;
 Structural and Spectroscopic Characterization of Plutonyl(VI) Nitrate
 under Acidic Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4244
_journal_page_last               4246
_journal_paper_doi               10.1021/ic200525u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'H6 N2 O11 Pu'
_chemical_formula_weight         449.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.158(3)
_cell_angle_beta                 82.011(3)
_cell_angle_gamma                65.129(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9924(3)
_cell_length_b                   7.0456(3)
_cell_length_c                   9.9252(5)
_cell_measurement_temperature    141(2)
_cell_volume                     438.31(4)
_computing_cell_refinement       'SAINT 4.05 (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05 (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker SMART 1k CCD'
_diffrn_measurement_method       '\f 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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.575
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.5180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.425
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.411
_refine_diff_density_min         -3.588
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1459
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0551P)^2^+1.6821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                1168
_reflns_number_total             1459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200525u_si_002.cif
_cod_data_source_block           ccd853
_cod_original_cell_volume        438.31(3)
_cod_database_code               4325125