Structure, equilibrium and ligand exchange dynamics in the binary and ternary dioxouranium(VI)-ethylenediamine-N,N'-diacetic acid-fluoride system: A potentiometric, NMR and X-ray crystallographic study.
Palladino, Giuseppe; Szabó, Zoltán; Fischer, Andreas; Grenthe, Ingmar; Dalton transactions (Cambridge, England : 2003)  (2006) 5176–5183; doi:10.1039/b608814g

data_7007678
_publ_section_title
;
 Structure, equilibrium and ligand exchange dynamics in the binary and
 ternary dioxouranium(VI)-ethylenediamine-N,N'-diacetic acid-fluoride
 system: A potentiometric, NMR and X-ray crystallographic study.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5176
_journal_page_last               5183
_journal_paper_doi               10.1039/b608814g
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C18 H32 N6 O16 U2, 2(H2 O)'
_chemical_formula_sum            'C18 H36 N6 O18 U2'
_chemical_formula_weight         1100.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.775(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.805(2)
_cell_length_b                   6.3685(3)
_cell_length_c                   12.865(1)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    299
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      4.6
_cell_volume                     1502.6(2)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20893
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.849
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0091P)^2^+2.5890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                2673
_reflns_number_total             3443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b608814g.txt
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007678