Uranium(iii) and thorium(iv) alkyl complexes as potential starting materials.
Behrle, Andrew C.; Myers, Alexander J.; Rungthanaphatsophon, Pokpong; Lukens, Wayne W.; Barnes, Charles L.; Walensky, Justin R.; Chemical communications (Cambridge, England) 52 (2016) 14373–14375; doi:10.1039/c6cc08105c

data_7125271
_publ_section_title
;
 Uranium(iii) and thorium(iv) alkyl complexes as potential starting
 materials.
;
_journal_issue                   100
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14373
_journal_page_last               14375
_journal_paper_doi               10.1039/c6cc08105c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C104 H108 O S8 Th, C7 H8'
_chemical_formula_sum            'C111 H116 O S8 Th'
_chemical_formula_weight         1954.55
_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-2014/7
_audit_update_record
;
2016-10-04 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.488(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.983(6)
_cell_length_b                   25.115(11)
_cell_length_c                   27.353(12)
_cell_measurement_reflns_used    6560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      2.2
_cell_volume                     10283(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1155
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            90946
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.141
_diffrn_reflns_theta_max         24.141
_diffrn_reflns_theta_min         1.101
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_refine_diff_density_max         2.518
_refine_diff_density_min         -3.797
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         16297
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+89.5911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11295
_reflns_number_total             16297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08105c2.cif
_cod_data_source_block           Compound3
_cod_original_cell_volume        10284(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125271
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.820
_shelx_res_checksum              81121
_shelx_fab_checksum              36938