Actinide tetra-N-heterocyclic carbene ‘sandwiches’
DeJesus, Joseph F.; Kerr, Ryan W. F.; Penchoff, Deborah A.; Carroll, Xian B.; Peterson, Charles C.; Arnold, Polly L.; Jenkins, David M.; Chemical Science  (2021) –; doi:10.1039/D1SC01007G

data_1562460
_publ_section_title
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 Actinide tetra-N-heterocyclic carbene &#x2018;sandwiches&#x2019;
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01007G
_journal_year                    2021
_chemical_formula_moiety         'C36 H48 B4 N16 Th'
_chemical_formula_sum            'C36 H48 B4 N16 Th'
_chemical_formula_weight         980.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.007(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.388(3)
_cell_length_b                   11.1669(16)
_cell_length_c                   22.459(3)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.555
_cell_measurement_theta_min      2.351
_cell_volume                     4600.4(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            90914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.569
_diffrn_reflns_theta_min         2.221
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.285
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.732
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.256
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         15370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+1.9518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14338
_reflns_number_total             15370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01007g2.cif
_cod_data_source_block           2_a_sqd
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1562460
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.197
_shelx_estimated_absorpt_t_max   0.487
_shelx_res_checksum              71209
_shelx_hkl_checksum              97057