Reactivity of a dithorium oxo complex from adventitious water.
Mahawar, Pritam; Kelley, Steven P.; Walensky, Justin R.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8706–8711; doi:10.1039/d5dt00855g

data_7718643
_publ_section_title
;
 Reactivity of a dithorium oxo complex from adventitious water.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8706
_journal_page_last               8711
_journal_paper_doi               10.1039/d5dt00855g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H66 O Th2'
_chemical_formula_sum            'C42 H66 O Th2'
_chemical_formula_weight         1051.02
_chemical_properties_physical    Radioactive
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-24 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8643(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3932(8)
_cell_length_b                   16.6436(8)
_cell_length_c                   28.6688(13)
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.38
_cell_volume                     8150.4(7)
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            203914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.192
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.318
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.3871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       plate
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.821
_refine_diff_density_min         -2.068
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         16644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0408
_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^)+66.5579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14113
_reflns_number_total             16644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00855g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7718641--7718643.cif.'
_cod_database_code               7718643
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.711
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Th4') = Uanis(Th4)
3. Others
 Sof(Th4')=1-FVAR(1)
 Sof(Th4)=FVAR(1)
 Fixed Sof: Th2(0.95) Th2'(0.05)
4.a Idealised Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C20A(H20A,H20B,H20C), C42A(H42A,H42B,H42C)
4.b Idealised Me refined as rotating group:
 C6A(H6AA,H6AB,H6AC), C6B(H6BA,H6BB,H6BC), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,
 H7BC), C8B(H8BA,H8BB,H8BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC),
 C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C16A(H16A,H16B,H16C), C16B(H16D,
 H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C18A(H18A,H18B,H18C),
 C18B(H18D,H18E,H18F), C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C20B(H20D,
 H20E,H20F), C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C27A(H27A,H27B,H27C),
 C27B(H27D,H27E,H27F), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C29A(H29A,
 H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F),
 C36A(H36A,H36B,H36C), C36B(H36D,H36E,H36F), C37A(H37A,H37B,H37C), C37B(H37D,
 H37E,H37F), C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F), C39A(H39A,H39B,H39C),
 C39B(H39D,H39E,H39F), C40A(H40A,H40B,H40C), C40B(H40D,H40E,H40F), C41A(H41A,
 H41B,H41C), C41B(H41D,H41E,H41F), C42B(H42D,H42E,H42F)
;
_shelx_res_checksum              70830
_shelx_hkl_checksum              91754
_olex2_submission_special_instructions 'No special instructions were received'