Organic Syntheses on an Icosahedral Borane Surface: Closomer Structures with Twelvefold Functionality
Tiejun Li; Satish S. Jalisatgi; Michael J. Bayer; Andreas Maderna; Saeed I. Khan; M. Frederick Hawthorne; Journal of the American Chemical Society 127 (2005) 17832–17841; doi:10.1021/ja055226m

data_4112121
_publ_contact_author_address
;
  Hawthorne, M. F.,
  Department of Chemistry and Biochemistry,
  University of California,
  Los Angeles, CA 90095-1569.  USA
;
_publ_contact_author_email       mfh@chem.ucla.edu
_publ_contact_author_fax         310-825-5490
_publ_contact_author_name        ' Hawthorne, M. F.'
_publ_contact_author_phone       310-825-7378
_publ_section_title
;
 Organic Syntheses on an Icosahedral Borane Surface: Closomer Structures
 with Twelvefold Functionality
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17832
_journal_page_last               17841
_journal_paper_doi               10.1021/ja055226m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C96 H48 B12 N12 O24, 2(C24 H20 As), 0.80(O)'
_chemical_formula_sum            'C144 H88 As2 B12 N12 O24.8'
_chemical_formula_weight         2662.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.066(4)
_cell_length_b                   40.221(7)
_cell_length_c                   67.924(13)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.325
_cell_measurement_theta_min      2.346
_cell_volume                     54820(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.1449
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            90131
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       irregular
_exptl_crystal_F_000             21766
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         16844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0439P)^2^+721.7782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                7191
_reflns_number_total             16844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055226msi20050801_074018.cif
_cod_data_source_block           compound_3d
_cod_original_cell_volume        54818(18)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'C144 H88 As2 B12 N12 O24.80'
_cod_database_code               4112121