Tetranuclear oxido-bridged thorium(iv) clusters obtained using tridentate Schiff bases.
Tsantis, Sokratis T.; Lagou-Rekka, Aimilia; Konidaris, Konstantis F.; Raptopoulou, Catherine P.; Bekiari, Vlasoula; Psycharis, Vassilis; Perlepes, Spyros P.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15668–15678; doi:10.1039/c9dt03189h

data_7700988
_publ_section_title
;
 Tetranuclear oxido-bridged thorium(iv) clusters obtained using tridentate
 Schiff bases.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15668
_journal_page_last               15678
_journal_paper_doi               10.1039/c9dt03189h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C102.8 H86.2 N11.4 O21 Th4'
_chemical_formula_weight         2745.39
_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
;
2019-08-05 deposited with the CCDC.    2019-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3097(3)
_cell_length_b                   26.3838(5)
_cell_length_c                   22.6412(4)
_cell_measurement_reflns_used    75050
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.00
_cell_volume                     9718.4(3)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91224
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    6.180
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             5243
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         21120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0256P)^2^+23.4060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18560
_reflns_number_total             21120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03189h2.cif
_cod_data_source_block           COMPOUND2
_cod_depositor_comments
'Adding full bibliography for 7700987--7700988.cif.'
_cod_original_formula_sum        'C102.80 H86.20 N11.40 O21 Th4'
_cod_database_code               7700988
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8171