Coordination of a Uranium(IV) Sulfate Monomer in an Aqueous Solution and in the Solid State
Christoph Hennig; Werner Kraus; Franziska Emmerling; Atsushi Ikeda; Andreas C. Scheinost; Inorganic Chemistry 47 (2008) 1634–1638; doi:10.1021/ic701880h

data_4304380
_publ_contact_author
;
      Christoph Hennig
      Forschungszentrum Dresden-Rossendorf,
      Institute of Radiochemistry, P.O. Box 510119, 
      D-01314 Dresden, Germany
;
_publ_contact_author_email       hennig@esrf.fr
_publ_section_title
;
Coordination of a Uranium(IV) Sulfate Monomer in an Aqueous Solution and in
the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1634
_journal_page_last               1638
_journal_paper_doi               10.1021/ic701880h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'H38 N9 Na3 O44 S10 U2'
_chemical_formula_weight         1734.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_audit_update_record
;
2007-09-18 # Formatted by publCIF
;
_cell_angle_alpha                93.669(2)
_cell_angle_beta                 103.846(2)
_cell_angle_gamma                109.339(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4995(16)
_cell_length_b                   9.8903(16)
_cell_length_c                   12.744(2)
_cell_measurement_reflns_used    6220
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.9185
_cell_measurement_theta_min      2.2095
_cell_volume                     1083.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  SMART-APEX
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8574
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.113
_exptl_absorpt_correction_T_max  0.199
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.154
_refine_diff_density_min         -5.947
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0505
_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^)+(0.1015P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                5510
_reflns_number_total             6001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701880h-file002.cif
_cod_data_source_block           wk7
_cod_database_code               4304380