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_7032799
_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 H52 Fe2 Mg N4 O43 U2'
_chemical_formula_weight         1792.84
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   mixed
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_cell_measurement_temperature    100(2)
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_cell_volume                     1364.49(16)
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.105
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_exptl_absorpt_coefficient_mu    6.568
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark--yellow
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_exptl_crystal_description       blade
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_refine_ls_number_reflns         6002
_refine_ls_number_restraints     10
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_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+7.7822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5297
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02442g2.cif
_cod_data_source_block           U2Fe2-1
_cod_depositor_comments
'Adding full bibliography for 7032797--7032801.cif.'
_cod_database_code               7032799
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.694