Periodic Trends in Hexanuclear Actinide Clusters
Juan Diwu; Shuao Wang; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 4088–4093; doi:10.1021/ic2023242

data_4328766
_publ_section_title
;
 Periodic Trends in Hexanuclear Actinide Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4088
_journal_page_last               4093
_journal_paper_doi               10.1021/ic2023242
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H24 N9 O90 P12 Th6 Tl3'
_chemical_formula_weight         4399.63
_chemical_name_common            'Thorium 1,2-Phenyldiphosphonate cluster'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.6960(10)
_cell_angle_beta                 108.561(2)
_cell_angle_gamma                98.826(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1919(17)
_cell_length_b                   15.644(2)
_cell_length_c                   16.615(2)
_cell_measurement_reflns_used    11938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.46
_cell_volume                     2629.6(6)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30910
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    13.339
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   shelxprep
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.778
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1986
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_exptl_crystal_size_min          0.05
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_refine_ls_number_reflns         11938
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                8852
_reflns_number_total             11938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2023242_si_002_1.cif
_cod_data_source_block           Th6-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2629.5(6)
_cod_database_code               4328766