Structural characterization of environmentally relevant ternary uranyl citrate complexes present in aqueous solutions and solid state materials.
Basile, Madeline; Unruh, Daniel K.; Flores, Erin; Johns, Adam; Forbes, Tori Z.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2597–2605; doi:10.1039/c4dt02442g

data_7032801
_publ_section_title
;
 Structural characterization of environmentally relevant ternary uranyl
 citrate complexes present in aqueous solutions and solid state materials.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2597
_journal_page_last               2605
_journal_paper_doi               10.1039/c4dt02442g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C32 H84 Fe4 N8 O52 U2'
_chemical_formula_weight         2112.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2013-11-20T16:53:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.664(3)
_cell_angle_beta                 71.186(3)
_cell_angle_gamma                66.255(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2951(8)
_cell_length_b                   11.6508(9)
_cell_length_c                   14.0541(11)
_cell_measurement_reflns_used    6548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.34
_cell_volume                     1595.0(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18604
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_min         1.538
_exptl_absorpt_coefficient_mu    6.071
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_description       blade
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.303
_refine_diff_density_min         -1.793
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+11.7666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                5005
_reflns_number_total             5575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02442g2.cif
_cod_data_source_block           U2Fe4
_cod_depositor_comments
'Adding full bibliography for 7032797--7032801.cif.'
_cod_database_code               7032801
_shelx_estimated_absorpt_t_min   0.408
_shelx_estimated_absorpt_t_max   0.888