Identification of the Limiting Species in the Plutonium(IV) Carbonate System. Solid State and Solution Molecular Structure of the [Pu(CO3)5]6- Ion
David L. Clark; Steven D. Conradson; D. Webster Keogh; Phillip D. Palmer; Brian L. Scott; C. Drew Tait; Inorganic Chemistry 37 (1998) 2893–2899; doi:10.1021/ic971190q

data_4322830
_publ_section_title
;
 Identification of the Limiting Species in the Plutonium(IV) Carbonate
 System. Solid State and Solution Molecular Structure of the [Pu(CO3)5]6-
 Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2893
_journal_page_last               2899
_journal_paper_doi               10.1021/ic971190q
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C11 H66 Na14 O66 Pu2'
_chemical_formula_weight         2060.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.417(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.860(2)
_cell_length_b                   17.427(2)
_cell_length_c                   18.2100(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.5
_cell_volume                     3067.1(7)
_computing_cell_refinement       'XSCANS 2.10B (Siemens)'
_computing_data_collection       'XSCANS 2.10B (Siemens)'
_computing_data_reduction        'XSCANS 2.10B (Siemens)'
_computing_molecular_graphics    'SHELXTL PC 4.2/360(Siemens)'
_computing_publication_material  'SHELXTL PC 4.2/360(Siemens)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P4/PC'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5189
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        40
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_obs          0.0337
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+5.0273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         0.0775
_reflns_number_observed          3145
_reflns_number_total             3995
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971190q.cif
_cod_data_source_block           xr122
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+5.0273P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+5.0273P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322830