Structure and properties of [(4,6-<sup>t</sup>Bu<sub>2</sub>C<sub>6</sub>H<sub>2</sub>O)<sub>2</sub>Se]<sub>2</sub>An(THF)<sub>2</sub>, An = U, Np, and their reaction with p-benzoquinone.
Myers, Alexander J.; Rungthanaphatsophon, Pokpong; Behrle, Andrew C.; Vilanova, Sean P.; Kelley, Stephen P.; Lukens, Wayne W.; Walensky, Justin R.; Chemical communications (Cambridge, England) 54 (2018) 10435–10438; doi:10.1039/c8cc05244a

data_7122280
_publ_section_title
;
 Structure and properties of
 [(4,6-<sup>t</sup>Bu<sub>2</sub>C<sub>6</sub>H<sub>2</sub>O)<sub>2</sub>Se]<sub>2</sub>An(THF)<sub>2</sub>,
 An = U, Np, and their reaction with p-benzoquinone.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10435
_journal_page_last               10438
_journal_paper_doi               10.1039/c8cc05244a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C64 H96 O6 Se2 U, 2(C7 H8)'
_chemical_formula_sum            'C78 H112 O6 Se2 U'
_chemical_formula_weight         1541.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-08-22 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6644(11)
_cell_length_b                   20.483(2)
_cell_length_c                   17.7085(18)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.2
_cell_volume                     3742.5(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43967
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         1.550
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
; 
 Flack x determined using 6417 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         16903
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                15009
_reflns_number_total             16903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05244a2.cif
_cod_data_source_block           kathleen
_cod_depositor_comments
'Adding full bibliography for 7122280--7122282.cif.'
_cod_database_code               7122280
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.741
_shelx_res_checksum              63021