Syntheses, Structures, and Spectroscopic Properties of Plutonium and Americium Phosphites and the Redetermination of the Ionic Radii of Pu(III) and Am(III)
Justin N. Cross; Eric M. Villa; Shuao Wang; Juan Diwu; Matthew J. Polinski; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 8419–8424; doi:10.1021/ic300958z

data_4329906
_publ_section_title
;
 Syntheses, Structures, and Spectroscopic Properties of Plutonium and
 Americium Phosphites and the Redetermination of the Ionic Radii of
 Pu(III) and Am(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8419
_journal_page_last               8424
_journal_paper_doi               10.1021/ic300958z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         Nd2(HPO3)3(H2O)
_chemical_formula_sum            'H3 Nd2 O10 P3'
_chemical_formula_weight         544.41
_chemical_name_common            'Neodymium phosphite'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5551(3)
_cell_length_b                   6.60840(10)
_cell_length_c                   13.8781(2)
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.00
_cell_volume                     1847.51(5)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8569
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    11.673
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'Light Purple'
_exptl_crystal_density_diffrn    3.915
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       0.00008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0044P)^2^+83.7959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                1127
_reflns_number_total             1614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300958z_si_002_3.cif
_cod_data_source_block           save
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4329906