(Dibenzylacetone-κ<i>O</i>)(1,3-diphenylpropane-1,3-dionato-κ^2^<i>O,O</i>')dioxouranium(VI)
M. Alagar; S. Kannan; K. Rajagopal; V. Venugopal; R. V. Krishnakumar; M. Subha Nandhini; S. Natarajan; Acta Crystallographica Section E 60 (2004) m773–m775; doi:10.1107/S1600536804011122

data_2203772
_publ_section_title
(Dibenzylacetone-\k<i>O</i>)(1,3-diphenylpropane-1,3-dionato-\k^2^<i>O,O</i>')dioxouranium(VI)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m773
_journal_page_last               m775
_journal_paper_doi               10.1107/S1600536804011122
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[U O2 (C15 H9 O2)2 (C17 H18 O)]'
_chemical_formula_moiety         'C47 H36 O7 U'
_chemical_formula_sum            'C47 H36 O7 U'
_chemical_formula_weight         950.79
_chemical_name_systematic
;
(Dibenzylacetone-\kO)(1,3-diphenylpropane-1,3-dionato-
\k^2^O,O')dioxouranium(VI)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.001(3)
_cell_length_b                   23.211(3)
_cell_length_c                   27.010(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     8151(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7198
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.033
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.221
_refine_diff_density_min         -2.382
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.067P)^2^+334.1165P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.2670
_reflns_number_gt                3223
_reflns_number_total             7148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6047.cif
_cod_data_source_block           I
_cod_database_code               2203772
_cod_database_fobs_code          2203772