Thorium(IV) Molecular Clusters with a Hexanuclear Th Core
Karah E. Knope; Richard E. Wilson; Monica Vasiliu; David A. Dixon; L. Soderholm; Inorganic Chemistry 50 (2011) 9696–9704; doi:10.1021/ic2014946

data_4326413
_publ_contact_author_address
;
Chemical Sciences and Engineering Division
Argonne National Laboratory
9700 South Cass Avenue
Argonne, IL 60439
;
_publ_contact_author_email       ls@anl.gov
_publ_contact_author_name        'L. Soderholm'
_publ_contact_author_phone       630-252-4364
_publ_section_title
;
 Thorium(IV) Molecular Clusters with a Hexanuclear Th Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9696
_journal_page_last               9704
_journal_paper_doi               10.1021/ic2014946
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H40 Cl12 O38 Th6, 4(H2O)'
_chemical_formula_sum            'C24 H48 Cl12 O42 Th6'
_chemical_formula_weight         2826.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.6050(10)
_cell_angle_beta                 88.1970(10)
_cell_angle_gamma                62.4790(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8384(11)
_cell_length_b                   12.5580(11)
_cell_length_c                   23.747(2)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      4.16
_cell_volume                     3110.6(5)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'WinGX v1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47812
_diffrn_reflns_theta_full        30.79
_diffrn_reflns_theta_max         30.79
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    14.904
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.018
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.768
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         19130
_refine_ls_number_restraints     873
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                10834
_reflns_number_total             19130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2014946_si_002_1.cif
_cod_data_source_block           C24H48Cl12O42Th6
_cod_database_code               4326413