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_7045862
_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 H84 N2 O Si2 Th, 2(C7 H8)'
_chemical_formula_sum            'C69 H100 N2 O Si2 Th'
_chemical_formula_weight         1261.72
_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-2014/7
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                82.182(2)
_cell_angle_beta                 76.962(2)
_cell_angle_gamma                78.177(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7100(12)
_cell_length_b                   11.8425(12)
_cell_length_c                   23.928(3)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.17
_cell_volume                     3150.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85255
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         0.877
_exptl_absorpt_coefficient_mu    2.447
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.064
_refine_diff_density_max         6.627
_refine_diff_density_min         -4.585
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12862
_refine_ls_number_restraints     601
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0539
_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^)+56.7703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12190
_reflns_number_total             12862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00421h2.cif
_cod_data_source_block           TD2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7045861--7045863.cif.'
_cod_database_code               7045862
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86903