Synthesis and Reactivity of a U(IV) Dibenzyne Complex
Pedrick, Elizabeth A.; Seaman, Lani A.; Scott, Joshua C.; Griego, Leonel; Wu, Guang; Hayton, Trevor W.; Organometallics 35 (2016) 494–; doi:10.1021/acs.organomet.5b00929

data_4088209
_publ_section_title
;
 Synthesis and Reactivity of a U(IV) Dibenzyne Complex
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              494
_journal_paper_doi               10.1021/acs.organomet.5b00929
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C47 H51 Li2 N5 O U'
_chemical_formula_weight         953.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 100.579(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.993(3)
_cell_length_b                   19.938(4)
_cell_length_c                   22.005(6)
_cell_measurement_reflns_used    805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.938
_cell_measurement_theta_min      66.5485
_cell_volume                     4310(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX KAPPA II'
_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  0.1599
_diffrn_reflns_av_sigmaI/netI    0.2460
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16676
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7409
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                3749
_reflns_number_total             7409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00929_si_002.cif
_cod_data_source_block           complex_4
_cod_original_cell_volume        4309.7(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4088209