Uranium Tris-aryloxide Derivatives Supported by Triazacyclononane: Engendering a Reactive Uranium(III) Center with a Single Pocket for Reactivity
Ingrid Castro-Rodriguez; Kristian Olsen; Peter Gantzel; Karsten Meyer; Journal of the American Chemical Society 125 (2003) 4565–4571; doi:10.1021/ja028342n

data_4113652
_publ_contact_author
;
        Karsten Meyer
        University of California, San Diego
        Department of Chemistry & Biochemistry
        9500 Gilman Dr. MC 0358
        La Jolla CA, 92093-0358
        United States of America
;
_publ_contact_author_email       kmeyer@ucsd.edu
_publ_contact_author_fax         '1 858 534 5383'
_publ_contact_author_phone       '1 858 822 4247'
_publ_section_title
;
 Uranium Tris-aryloxide Derivatives Supported by Triazacyclononane:
 Engendering a Reactive Uranium(III) Center with a Single Pocket for
 Reactivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4565
_journal_page_last               4571
_journal_paper_doi               10.1021/ja028342n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C57 H87 N6 O3 U'
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5674(15)
_cell_length_b                   38.892(4)
_cell_length_c                   9.4511(9)
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '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
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_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.4779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.04
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0687
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_refine_ls_shift/su_max          0.291
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0935
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_cod_database_code               4113652