Further Examples of the Failure of Surrogates to Properly Model the Structural and Hydrothermal Chemistry of Transuranium Elements: Insights Provided by Uranium and Neptunium Diphosphonates
Anna-Gay D. Nelson; Travis H. Bray; Wei Zhan; Richard G. Haire; Todd S. Sayler; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 47 (2008) 4945–4951; doi:10.1021/ic800255h

data_4305057
_publ_section_title
;
Further Examples of the Failure of Surrogates to Properly Model the
Structural and Hydrothermal Chemistry of Transuranium Elements: Insights
Provided by Uranium and Neptunium Diphosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4945
_journal_page_last               4951
_journal_paper_doi               10.1021/ic800255h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C H2 O7 P2 U'
_chemical_formula_sum            'C H2 O7 P2 U'
_chemical_formula_weight         426.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.6227(6)
_cell_length_b                   11.3457(7)
_cell_length_c                   13.8635(9)
_cell_measurement_reflns_used    1485
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.94
_cell_volume                     1356.27(15)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide /w exposures'
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12537
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    24.396
_exptl_absorpt_correction_T_max  0.2790
_exptl_absorpt_correction_T_min  0.1666
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    4.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular prisms'
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.824
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.328
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0329P)^2^+24.8586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                1485
_reflns_number_total             1680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800255h-file003_2.cif
_cod_data_source_block           pbca
_cod_database_code               4305057