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_7032798
_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            'C26 H26 Al2 N2 O45 Sr2 U2'
_chemical_formula_weight         1791.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_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_date             2013-11-14T16:49:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.605(3)
_cell_angle_beta                 85.842(3)
_cell_angle_gamma                86.569(3)
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_cell_length_b                   10.6713(9)
_cell_length_c                   14.5554(13)
_cell_measurement_reflns_used    6135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.32
_cell_volume                     1333.9(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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    8.192
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_description       blocky
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.06
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_refine_diff_density_max         3.861
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_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0743P)^2^+4.5749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                4303
_reflns_number_total             4864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02442g2.cif
_cod_data_source_block           U2Al2-2
_cod_depositor_comments
'Adding full bibliography for 7032797--7032801.cif.'
_cod_database_code               7032798
_shelx_estimated_absorpt_t_min   0.639
_shelx_estimated_absorpt_t_max   0.735