Thorium(iv) trialkyl complexes of non-carbocyclic ligands as highly active isoprene polymerisation catalysts.
Qin, Guorui; Cheng, Jianhua; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11706–11714; doi:10.1039/c9dt01617a

data_7700338
_publ_section_title
;
 Thorium(iv) trialkyl complexes of non-carbocyclic ligands as highly
 active isoprene polymerisation catalysts.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11706
_journal_page_last               11714
_journal_paper_doi               10.1039/c9dt01617a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C43 H72 N2 Si3 Th'
_chemical_formula_weight         933.33
_chemical_name_common            (NCN)Th(CH2SiMe3)3
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-01-17 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.2960(10)
_cell_angle_beta                 91.7080(10)
_cell_angle_gamma                92.4610(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6853(6)
_cell_length_b                   14.4818(7)
_cell_length_c                   16.2987(8)
_cell_measurement_temperature    163(2)
_cell_volume                     2717.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13466
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       Block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.269
_platon_squeeze_details
;
One disordered Toluene molecule per formual unit of (NCN)Th(CH2SiMe3)3

was not modelled and the disordered density was taken into account

using the SQUEEZE/PLATON procedure.(Sluis, P. van der; Spek, A. L. Acta Crystallogr.

1990, A46, 194?01) as implemented in PLATON (Spek, A.L. Acta

Crystallogr. 1990, A46, C34; Spek, A.L. J. Appl. Cryst. 2003, 36, 7?3.

PLATON - a multipurpose crystallographic tool.  Utrecht University,

Utrecht, The Netherlands). 
;
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0507P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8006
_reflns_number_total             9336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01617a2.cif
_cod_data_source_block           X224
_cod_depositor_comments
'Adding full bibliography for 7700338--7700341.cif.'
_cod_database_code               7700338
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.727