Remodeling of N-Heterocyclic Iminato Ligand Frameworks for the Facile Synthesis of Isoureas from Alcohols and Carbodiimides Promoted by Organoactinide (Th, U) Complexes
Makarov, Konstantin; Saha, Sayantani; Ghatak, Tapas; Fridman, Natalia; Eisen, Moris S.; ACS Omega  (2021) –; doi:10.1021/acsomega.1c01836

data_4518747
_publ_section_title
;
 Remodeling of N-Heterocyclic Iminato Ligand Frameworks for the Facile
 Synthesis of Isoureas from Alcohols and Carbodiimides Promoted by
 Organoactinide (Th, U) Complexes
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c01836
_journal_year                    2021
_chemical_formula_moiety         'C41 H76 N6 Si6 Th'
_chemical_formula_sum            'C41 H76 N6 Si6 Th'
_chemical_formula_weight         1053.65
_chemical_name_systematic        'Moris678b (Konstantin)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                69.338(4)
_cell_angle_beta                 83.924(3)
_cell_angle_gamma                71.128(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2761(14)
_cell_length_b                   13.825(2)
_cell_length_c                   19.081(2)
_cell_measurement_reflns_used    9476
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.281
_cell_measurement_theta_min      1.654
_cell_volume                     2633.5(6)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26293
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.281
_diffrn_reflns_theta_min         1.654
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0352
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7717
_reflns_number_total             9476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c01836_si_002.cif
_cod_data_source_block           Moris678b
_cod_original_cell_volume        2633.5(7)
_cod_database_code               4518747
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.774
_shelx_res_checksum              22911
_shelx_hkl_checksum              73209