Synthesis of Uranium(VI) Terminal Oxo Complexes: Molecular Geometry Driven by the Inverse Trans-Influence
Boris Kosog; Henry S. La Pierre; Frank W. Heinemann; Stephen T. Liddle; Karsten Meyer; Journal of the American Chemical Society 134 (2012) 5284–5289; doi:10.1021/ja211618v

data_4117709
_publ_contact_author
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        Prof. Dr. K. Meyer 
        Department of Chemistry and Pharmacy
        Inorganic Chemistry
        Universit\"at Erlangen-N\"urnberg 
        Egerlandstr. 1 
        D-91058 Erlangen 
        Bundesrepublik Deutschland 
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_publ_contact_author_email       Karsten.Meyer@chemie.uni-erlangen.de
_publ_contact_author_fax         '049 9131 852-7367'
_publ_contact_author_phone       '049 9131 852-7360'
_publ_section_title
;
 Synthesis of Uranium(VI) Terminal Oxo Complexes: Molecular Geometry
 Driven by the Inverse Trans-Influence
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5284
_journal_page_last               5289
_journal_paper_doi               10.1021/ja211618v
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C53 H78 F3 N3 O6 U, C4 H10 O2'
_chemical_formula_sum            'C57 H88 F3 N3 O8 U'
_chemical_formula_weight         1238.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_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                 96.9520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5625(2)
_cell_length_b                   15.0709(2)
_cell_length_c                   23.2583(4)
_cell_measurement_reflns_used    9110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.44
_cell_volume                     5762.86(14)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            119547
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       plate
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.088
_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_parameters     669
_refine_ls_number_reflns         15309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+3.9406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                12864
_reflns_number_total             15309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211618v_si_003.cif
_cod_data_source_block           bk1112
_cod_depositor_comments
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The following automatic conversions were performed:
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Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
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_cod_original_sg_symbol_Hall     -P2yn
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