Probing the 5f electrons in a plutonyl(vi) cluster complex
Copping, Roy; Talbot-Eeckelaers, Catherine; Collison, David; Helliwell, Madeleine; Gaunt, Andrew J.; May, Iain; Reilly, Sean D.; Scott, Brian L.; McDonald, Ross D.; Valenzula, Oscar A.; Jones, Chris J.; Sarsfield, Mark J.; Dalton Transactions  (2009) 5609–; doi:10.1039/b908648j

data_7001719
_publ_section_title
;
 Probing the 5f electrons in a plutonyl(vi) cluster complex
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5609
_journal_paper_doi               10.1039/b908648j
_journal_year                    2009
_chemical_formula_sum            'Ge2 H24 K14 O86 Pu3 W18'
_chemical_formula_weight         6118.98
_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                75.251(7)
_cell_angle_beta                 82.468(7)
_cell_angle_gamma                70.200(7)
_cell_formula_units_Z            2
_cell_length_a                   12.110(6)
_cell_length_b                   17.799(9)
_cell_length_c                   21.571(11)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      1.75
_cell_volume                     4225(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 0.966
_diffrn_measured_fraction_theta_max 0.953
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36412
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.194
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         6.846
_refine_diff_density_min         -5.462
_refine_diff_density_rms         0.764
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.660
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         14441
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.660
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                9686
_reflns_number_total             14441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908648j.txt
_cod_data_source_block           xpl06_50
_cod_original_cell_volume        4226(4)
_cod_original_formula_sum        ' Ge2 H24 K14 O86 Pu3 W18'
_cod_database_code               7001719