Catalytic regeneration of a Th-H bond from a Th-O bond through a mild and chemoselective carbonyl hydroboration.
Ghatak, Tapas; Makarov, Konstantin; Fridman, Natalia; Eisen, Moris S.; Chemical communications (Cambridge, England) 54 (2018) 11001–11004; doi:10.1039/c8cc05030a

data_7122283
_publ_section_title
;
 Catalytic regeneration of a Th-H bond from a Th-O bond through a mild and
 chemoselective carbonyl hydroboration.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11001
_journal_page_last               11004
_journal_paper_doi               10.1039/c8cc05030a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C37 H76 N6 Si6 U'
_chemical_formula_sum            'C37 H76 N6 Si6 U'
_chemical_formula_weight         1011.60
_chemical_name_common            'Moris501 (Tapas)'
_chemical_name_systematic        'compound 4'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Deliquescent,Heat-sensitive,Oxygen-sensitive,Light-sensitive,Photo-sensitive,Pyrophoric
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-05 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.980(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.570(3)
_cell_length_b                   11.240(7)
_cell_length_c                   28.4300(17)
_cell_measurement_reflns_used    7377
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.517
_cell_measurement_theta_min      1.481
_cell_volume                     4978(3)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7377
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.517
_diffrn_reflns_theta_max         23.517
_diffrn_reflns_theta_min         1.481
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/Hexane'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.099
_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     437
_refine_ls_number_reflns         7377
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0419P)^2^+16.4418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6409
_reflns_number_total             7377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05030a2.cif
_cod_data_source_block           Moris501
_cod_depositor_comments
'Adding full bibliography for 7122283--7122284.cif.'
_cod_database_code               7122283
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.397
_shelx_estimated_absorpt_t_max   0.747
_shelx_res_checksum              47946