Chemical Speciation of the Uranyl Ion under Highly Alkaline Conditions. Synthesis, Structures, and Oxo Ligand Exchange Dynamics
David L. Clark; Steven D. Conradson; Robert J. Donohoe; D. Webster Keogh; David E. Morris; Phillip D. Palmer; Robin D. Rogers; C. Drew Tait; Inorganic Chemistry 38 (1999) 1456–1466; doi:10.1021/ic981137h

data_4321881
_publ_section_title
;
 Chemical Speciation of the Uranyl Ion under Highly Alkaline Conditions.
 Synthesis, Structures, and Oxo Ligand Exchange Dynamics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1456
_journal_page_last               1466
_journal_paper_doi               10.1021/ic981137h
_journal_volume                  38
_journal_year                    1999
_chemical_formula_structural     DLC6
_chemical_formula_sum            'Co2 H50 N12 O19 U3'
_chemical_formula_weight         1354.47
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 120.384(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4130(4)
_cell_length_b                   12.1794(3)
_cell_length_c                   15.3721(4)
_cell_measurement_reflns_used    6961
_cell_measurement_temperature    173(2)
_cell_volume                     2812.35(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_min         2.15
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_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.199
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.526
_refine_diff_density_min         -2.581
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.00035(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_all   1.050
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         -2.264
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      '0.0295, 0.0000'
_refine_ls_wR_factor_all         0.0808
_refine_ls_wR_factor_obs         0.0734
_reflns_number_observed          2860
_reflns_number_total             3282
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981137h.cif
_cod_data_source_block           dlc6
_cod_original_formula_sum        'H50 Co2 N12 O19 U3'
_cod_database_code               4321881