Systematic Evolution from Uranyl(VI) Phosphites to Uranium(IV) Phosphates
Eric M. Villa; Connor J. Marr; Laurent J. Jouffret; Evgeny V. Alekseev; Wulf Depmeier; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 6548–6558; doi:10.1021/ic3000735

data_4329431
_publ_section_title
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 Systematic Evolution from Uranyl(VI) Phosphites to Uranium(IV) Phosphates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6548
_journal_page_last               6558
_journal_paper_doi               10.1021/ic3000735
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         Cs2[(UO2)(U)(HPO4)2(HPO3)2]
_chemical_formula_sum            'Cs2 H2 O16 P4 U2'
_chemical_formula_weight         1123.78
_chemical_name_common            'Cesium Uranium(VI/IV) Phosphate-Phosphite'
_chemical_name_systematic
; 
 ? 
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_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                63.861(3)
_cell_angle_beta                 77.481(3)
_cell_angle_gamma                79.331(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8571(3)
_cell_length_b                   11.1190(5)
_cell_length_c                   12.0391(5)
_cell_measurement_reflns_used    4811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      1.91
_cell_volume                     800.22(6)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18639
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    25.173
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow-Orange
_exptl_crystal_density_diffrn    4.664
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.754
_refine_diff_density_min         -3.256
_refine_diff_density_rms         0.447
_refine_ls_extinction_coef       0.00058(11)
_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   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                3794
_reflns_number_total             4811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3000735_si_002_4.cif
_cod_data_source_block           Cs_U(VI)_U(IV)_PO4_PO3
_cod_depositor_comments
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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 
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_cod_database_code               4329431