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_4114929
_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            'C98 H138 K2 N6 O U2'
_chemical_formula_weight         1970.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.737(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.820(3)
_cell_length_b                   29.511(7)
_cell_length_c                   25.647(6)
_cell_measurement_temperature    183(2)
_cell_volume                     9563(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.809
_diffrn_measured_fraction_theta_max 0.809
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18164
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_T_max  0.7909
_exptl_absorpt_correction_T_min  0.4735
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1271
_refine_ls_number_reflns         11181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          2.742
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+24.0670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                8613
_reflns_number_total             11181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026200n_s3_2.cif
_cod_data_source_block           011270
_cod_original_cell_volume        9564(4)
_cod_database_code               4114929