Thorium(iv) alkyl and allyl complexes of a rigid NON-donor pincer ligand with flanking 1-adamantyl substituents.
Andreychuk, Nicholas R.; Dickie, Tara; Emslie, David J. H.; Jenkins, Hilary A.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4866–4876; doi:10.1039/c8dt00421h

data_7045861
_publ_section_title
;
 Thorium(iv) alkyl and allyl complexes of a rigid NON-donor pincer ligand
 with flanking 1-adamantyl substituents.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4866
_journal_page_last               4876
_journal_paper_doi               10.1039/c8dt00421h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C55 H88 N2 O2 Si2 Th'
_chemical_formula_sum            'C55 H88 N2 O2 Si2 Th'
_chemical_formula_weight         1097.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
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_cell_angle_beta                 100.431(2)
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_cell_length_c                   24.429(3)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      2.76
_cell_volume                     5437.4(11)
_computing_cell_refinement       'Bruker SMART'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         33.374
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    2.826
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.5232
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            colourless
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_exptl_crystal_description       rod
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0757
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+0.4791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0762
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_reflns_number_gt                14498
_reflns_number_total             20473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00421h2.cif
_cod_data_source_block           NRA9_0m
_cod_depositor_comments
'Adding full bibliography for 7045861--7045863.cif.'
_cod_database_code               7045861
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