Evidence for Alkane Coordination to an Electron-Rich Uranium Center
Ingrid Castro-Rodriguez; Hidetaka Nakai; Peter Gantzel; Lev N. Zakharov; Arnold L. Rheingold; Karsten Meyer; Journal of the American Chemical Society 125 (2003) 15734–15735; doi:10.1021/ja0379316

data_4114529
_publ_section_title
;
 Evidence for Alkane Coordination to an Electron-Rich Uranium Center
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15734
_journal_page_last               15735
_journal_paper_doi               10.1021/ja0379316
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C61 H98 N3 O3 U'
_chemical_formula_weight         1149.37
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.000(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.429(3)
_cell_length_b                   14.987(3)
_cell_length_c                   20.480(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5963.4(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39149
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  0.8742
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9338
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.463
_refine_ls_shift/su_mean         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+7.4267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                7508
_reflns_number_total             9338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0379316si20030815_011834_2.cif
_cod_data_source_block           ing39(compound_1b)
_cod_original_cell_volume        5963.5(18)
_cod_database_code               4114529