(Dimethylformamide)dioxobis(pentane-2,4-dionato)uranium(VI)
Huuskonen, Juhani; Raatikainen, Kari; Rissanen, Kari; Acta Crystallographica Section E 63 (2007) m413–m414; doi:10.1107/S1600536807000141

data_2212306
_publ_section_title
;
 (Dimethylformamide)dioxobis(pentane-2,4-dionato)uranium(VI)
;
_journal_coeditor_code           NG2190
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m413
_journal_page_last               m414
_journal_paper_doi               10.1107/S1600536807000141
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[U O2 (C5 H7 O2 )2 (C3 H7 N O ) ]'
_chemical_formula_moiety         'C13 H21 N1 O7 U1'
_chemical_formula_sum            'C13 H21 N O7 U'
_chemical_formula_weight         541.34
_chemical_name_systematic
Dioxobis(pentane-2,4-dionato)(dimethylformamide)uranium(VI)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.56000(10)
_cell_length_b                   12.8018(3)
_cell_length_c                   15.5510(4)
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1704.13(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2003)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    PLATON
_computing_publication_material
;
CRYSTALS, CIFTAB (Sheldrick, 1993) and
PLATON (Spek, 2003)
;
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12643
_diffrn_reflns_theta_full        28.137
_diffrn_reflns_theta_max         28.137
_diffrn_reflns_theta_min         2.060
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.556
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.85
_refine_diff_density_min         -1.08
_refine_ls_abs_structure_details 'Flack (1983), 1788 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_coef       53(2)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001097
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 5.80P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0603
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                3943
_reflns_number_total             4167
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ng2190.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C13 H21 N1 O7 U1'
_cod_database_code               2212306