Bis(2-benzoyl-1-phenylethenolato-κ^2^<i>O</i>,<i>O</i>')(ethanol-κ<i>O</i>)dioxidouranium(VI)
Takao, Koichiro; Ikeda, Yasuhisa; Acta Crystallographica Section E 64 (2008) m219–m220; doi:10.1107/S1600536807063799

data_2217069
_publ_section_title
Bis(2-benzoyl-1-phenylethenolato-\k^2^<i>O</i>,<i>O</i>')(ethanol-\k<i>O</i>)dioxidouranium(VI)
_journal_coeditor_code           GK2123
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m219
_journal_page_last               m220
_journal_paper_doi               10.1107/S1600536807063799
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[U (C15 H11 O2)2 O2 (C2 H6 O)]'
_chemical_formula_moiety         'C32 H28 O7 U'
_chemical_formula_sum            'C32 H28 O7 U'
_chemical_formula_weight         762.57
_chemical_name_systematic
;
Bis(2-benzoyl-1-phenylethenolato-\k^2^O,O')(ethanol-\kO)dioxidouranium(VI)
;
_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                 99.126(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.088(5)
_cell_length_b                   12.141(7)
_cell_length_c                   25.878(13)
_cell_measurement_reflns_used    22955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     2819(3)
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (MSC/Rigaku, 2006)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (MSC/Rigaku, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999) and DIRDIFF99 (Beurskens <i>et
al.</i>,  1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26257
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    5.805
_exptl_absorpt_correction_T_max  0.5944
_exptl_absorpt_correction_T_min  0.2048
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(Higashi, 1999)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0288P)^2^+2.9796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                4539
_reflns_number_total             6442
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2123.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217069
_cod_database_fobs_code          2217069