Diuranium Inverted Sandwiches Involving Naphthalene and Cyclooctatetraene
Paula L. Diaconescu; Christopher C. Cummins; Journal of the American Chemical Society 124 (2002) 7660–7661; doi:10.1021/ja026200n

data_4114928
_publ_section_title
;
 Diuranium Inverted Sandwiches Involving Naphthalene and Cyclooctatetraene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7660
_journal_page_last               7661
_journal_paper_doi               10.1021/ja026200n
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C46 H61 I N3 O2 U'
_chemical_formula_weight         1052.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.026(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.957(3)
_cell_length_b                   26.048(8)
_cell_length_c                   11.715(4)
_cell_measurement_temperature    183(2)
_cell_volume                     2712.7(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       '\w 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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10956
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.592
_exptl_absorpt_correction_T_max  0.5336
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.864
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7323
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.922
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+9.8932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                6949
_reflns_number_total             7323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026200n_s3_1.cif
_cod_data_source_block           000225
_cod_original_cell_volume        2712.6(14)
_cod_database_code               4114928