Chemical Speciation of Neptunium(VI) under Strongly Alkaline Conditions. Structure, Composition, and Oxo Ligand Exchange
David L. Clark; Steven D. Conradson; Robert J. Donohoe; Pamela L. Gordon; D. Webster Keogh; Phillip D. Palmer; Brian L. Scott; C. Drew Tait; Inorganic Chemistry 52 (2013) 3547–3555; doi:10.1021/ic3020139

data_4334274
_publ_section_title
;
 Chemical Speciation of Neptunium(VI) under Strongly Alkaline Conditions.
 Structure, Composition, and Oxo Ligand Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3547
_journal_page_last               3555
_journal_paper_doi               10.1021/ic3020139
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety         '3(Np O6), 2(Co N6), O'
_chemical_formula_sum            'Co2 N12 Np3 O19'
_chemical_formula_weight         1301.13
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 120.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.344(4)
_cell_length_b                   12.177(3)
_cell_length_c                   15.273(5)
_cell_measurement_temperature    203(2)
_cell_volume                     2788.7(14)
_computing_cell_refinement       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_collection       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_reduction        'XSCANS 2.10b (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL PC 5.10 (Bruker, 1996)'
_computing_publication_material  'SHELXTL PC 5.10 (Bruker, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    12.332
_exptl_absorpt_correction_T_max  0.23
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.099
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    0
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0359
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+19.4218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0811
_reflns_number_total             2456
_cod_data_source_file            ic3020139_si_001.cif
_cod_data_source_block           xr156
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+19.4218P] 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^)+(0.0348P)^2^+19.4218P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2788.7(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4334274