Synthesis, Structure, and Solution Dynamics of UO22±Hydroxy Ketone Compounds [UO2(ma)2(H2O)] and [UO2(dpp)(Hdpp)2(H2O)]ClO4 [ma = 3-Hydroxy-2-methyl-4-pyrone, Hdpp = 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone]
Chryssoula Drouza; Volker Gramlich; Michael P. Sigalas; Ioannis Pashalidis; Anastasios D. Keramidas; Inorganic Chemistry 43 (2004) 8336–8345; doi:10.1021/ic049167+

data_4327414
_publ_section_title
;
 Synthesis, Structure, and Solution Dynamics of UO22+-Hydroxy Ketone
 Compounds [UO2(ma)2(H2O)] and [UO2(dpp)(Hdpp)2(H2O)]ClO4 [ma =
 3-Hydroxy-2-methyl-4-pyrone, Hdpp =
 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8336
_journal_page_last               8345
_journal_paper_doi               10.1021/ic049167+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C21 H28 Cl N3 O13 U'
_chemical_formula_weight         803.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.623(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0797(19)
_cell_length_b                   9.8346(6)
_cell_length_c                   15.1557(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2751.7(4)
_computing_data_collection       'oxford xcalibur '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'oxford xcalibur '
_diffrn_measurement_method       'oxford xcalibur '
_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  0.1131
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24393
_diffrn_reflns_theta_full        20.04
_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    6.03
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   'face-indexed numerical '
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2058
_reflns_number_total             2571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0491672Bsi20041025_125704.cif
_cod_data_source_block           ura
_cod_database_code               4327414