Formation of Inclusion Organoactinide Complexes with Boron-Containing Macrocycles
Eyal Barnea; Tamer Andrea; Moshe Kapon; Moris S. Eisen; Journal of the American Chemical Society 126 (2004) 5066–5067; doi:10.1021/ja0498843

data_4112509
_publ_contact_author_address
;
Department of Chemistry, Technion-Israel Institute 
of Technology, Haifa, Israel 32000.
;
_publ_contact_author_email       kapon@techunix.technion.ac.il
_publ_contact_author_name        'Moshe Kapon'
_publ_section_title
;
 Formation of Inclusion Organoactinide Complexes with Boron-Containing
 Macrocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5066
_journal_page_last               5067
_journal_paper_doi               10.1021/ja0498843
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         ' C48 H45 B3 O12 S Th, 4(C6 H6)'
_chemical_formula_sum            'C72 H69 B3 O12 S Th'
_chemical_formula_weight         1422.80
_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                68.9200(7)
_cell_angle_beta                 82.4010(7)
_cell_angle_gamma                87.8370(9)
_cell_formula_units_Z            2
_cell_length_a                   14.5170(2)
_cell_length_b                   14.5620(2)
_cell_length_c                   16.6040(3)
_cell_measurement_reflns_used    11481
_cell_measurement_temperature    230.0(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     3246.19(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius (1997), KappaCCD Collect Program'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
Molecular Structure Corporation (1999). 
ORTEP. TEXRAY Structure Analysis Package. 
MSC, 3200 Research Forest Drive, The 
Woodlands,TX 77381, USA.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
S.Mackay, C.J.Gilmore, C.Edwards, M. Tremayne, N. Stuart, K.Shankland 
"maXus": a computer program for the solution and refinement of crystal 
structures from diffraction data University of Glasgow, Scotland, UK, 
Nonius BV, Delft, The Netherlands and MacScience Co. Ltd.,
Yokohama, Japan (1998)
;
_diffrn_ambient_temperature      230.0(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22577
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.391
_exptl_absorpt_correction_T_max  0.6213
_exptl_absorpt_correction_T_min  0.5058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.537
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         14151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                10083
_reflns_number_total             14151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0498843si20040307_035337.cif
_cod_data_source_block           thboron
_cod_database_code               4112509