Energetics and Structure of Uranium(VI)-Acetate Complexes in Dimethyl Sulfoxide
Plinio Di Bernardo; Pier Luigi Zanonato; Franco Benetollo; Andrea Melchior; Marilena Tolazzi; Linfeng Rao; Inorganic Chemistry 51 (2012) 9045–9055; doi:10.1021/ic301190d

data_4330088
_publ_section_title
;
 Energetics and Structure of Uranium(VI)-Acetate Complexes in Dimethyl
 Sulfoxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9045
_journal_page_last               9055
_journal_paper_doi               10.1021/ic301190d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C12 H24 O14 S2 U2'
_chemical_formula_sum            'C12 H24 O14 S2 U2'
_chemical_formula_weight         932.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.914(2)
_cell_length_b                   13.354(3)
_cell_length_c                   11.792(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.0
_cell_volume                     1212.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ' Philips PW1100 '
_diffrn_measurement_method       \Q/2\
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3830
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    13.576
_exptl_absorpt_correction_T_max  0.8289
_exptl_absorpt_correction_T_min  0.4719
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'A. T. C. North, et al. Acta Crystallogr., A24 (1968) 351'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+11.3017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                2947
_reflns_number_total             3203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301190d_si_002.cif
_cod_data_source_block           uo2-dmso
_cod_database_code               4330088