Characterization of a Mixed Salt of 1-Hydroxypyridin-2-one Pu(IV) Complexes1
Anne E. V. Gorden; Jide Xu; Géza Szigethy; Allen Oliver; David K. Shuh; Kenneth N. Raymond; Journal of the American Chemical Society 129 (2007) 6674–6675; doi:10.1021/ja070168l

data_4109450
_publ_section_title
;
 Characterization of a Mixed Salt of 1-Hydroxypyridin-2-one Pu(IV)
 Complexes1
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6674
_journal_page_last               6675
_journal_paper_doi               10.1021/ja070168l
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C20 H23 Ce N4 O11.5'
_chemical_formula_weight         643.54
_chemical_name_common            Ce12HOPO
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.5230(10)
_cell_angle_beta                 82.943(2)
_cell_angle_gamma                85.424(2)
_cell_formula_units_Z            4
_cell_length_a                   8.6756(8)
_cell_length_b                   15.8718(14)
_cell_length_c                   18.6435(16)
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.60
_cell_volume                     2427.6(4)
_computing_cell_refinement       'SAINT V 6.22'
_computing_data_collection       'SMART V.5.618'
_computing_data_reduction        'SAINT V 6.22'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_detector_area_resol_mean '8.366 mm^-1^'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Brucker APEX I'
_diffrn_measurement_method       \w/2\q-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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15636
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.9440
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         9566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                7488
_reflns_number_total             9566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070168lsi20070413_011430.cif
_cod_data_source_block           ce12hp
_cod_original_formula_sum        'C20 H23 Ce N4 O11.50'
_cod_database_code               4109450