Benzoquinonoid-bridged dinuclear actinide complexes
Hohloch, Stephan; Pankhurst, James R.; Jaekel, Esther E.; Parker, Bernard F.; Lussier, Daniel J.; Garner, Mary E.; Booth, Corwin H.; Love, Jason B.; Arnold, John; Dalton Trans.  (2017) –; doi:10.1039/C7DT02728A

data_7044026
_publ_section_title
;
 Benzoquinonoid-bridged dinuclear actinide complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02728A
_journal_year                    2017
_chemical_formula_sum            'C90 H120 K N16 O14 U2'
_chemical_formula_weight         2165.17
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-10 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                110.8110(10)
_cell_angle_beta                 91.9630(10)
_cell_angle_gamma                100.2950(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1836(3)
_cell_length_b                   13.3551(4)
_cell_length_c                   17.9008(5)
_cell_measurement_reflns_used    7510
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      1.22
_cell_volume                     2226.41(11)
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_collection       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    patterson
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96441
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_min         1.224
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1087
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.559
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+7.8263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7510
_reflns_number_total             8165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02728a2.cif
_cod_data_source_block           shelx_CCDC6
_cod_original_cell_volume        2226.40(11)
_cod_database_code               7044026
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26397