Deviation Between the Chemistry of Ce(IV) and Pu(IV) and Routes to Ordered and Disordered Heterobimetallic 4f/5f and 5f/5f Phosphonates
Juan Diwu; Shuao Wang; Justin J. Good; Victoria H. DiStefano; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 50 (2011) 4842–4850; doi:10.1021/ic200006m

data_4325185
_publ_section_title
;
 Deviation Between the Chemistry of Ce(IV) and Pu(IV) and Routes to
 Ordered and Disordered Heterobimetallic 4f/5f and 5f/5f Phosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4842
_journal_page_last               4850
_journal_paper_doi               10.1021/ic200006m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         U[C6H4(PO3H)2]2.(1.5H2O)
_chemical_formula_sum            'C12 H8 O13.5 P4 U'
_chemical_formula_weight         730.09
_chemical_name_common            'Uranium 1,2-Phenyldiphosphonate'
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.711(4)
_cell_angle_beta                 95.693(4)
_cell_angle_gamma                102.967(3)
_cell_formula_units_Z            2
_cell_length_a                   7.931(3)
_cell_length_b                   9.961(3)
_cell_length_c                   12.952(4)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.61
_cell_volume                     972.8(6)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-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 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microdocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10921
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    8.743
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_meas      ?
_exptl_crystal_description       acicular
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.008
_refine_diff_density_max         2.630
_refine_diff_density_min         -2.583
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0515P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                3218
_reflns_number_total             4328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200006m_si_002_6.cif
_cod_data_source_block           UPhP2
_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_original_cell_volume        972.7(5)
_cod_original_formula_sum        'C12 H8 O13.50 P4 U'
_cod_database_code               4325185