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_4088208
_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            'C76 H105 Li2 N10 O9 U'
_chemical_formula_weight         1554.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.425(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.966(3)
_cell_length_b                   26.333(7)
_cell_length_c                   25.774(7)
_cell_measurement_reflns_used    2092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.199
_cell_measurement_theta_min      44.837
_cell_volume                     8114(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.582
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       red
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         3.162
_refine_diff_density_min         -2.924
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         16552
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1352P)^2^+22.1921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10389
_reflns_number_total             16552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00929_si_002.cif
_cod_data_source_block           complex_5
_cod_original_cell_volume        8115(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4088208
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              89986
_shelx_hkl_checksum              68275