A Novel Carbons-Adjacentarachno-C2B10Carborane Tetraanion Bearing both Hexagonal and Pentagonal Bonding Faces
Zi, Guofu; Li, Hung-Wing; Xie, Zuowei; Organometallics 20 (2001) 3836–; doi:10.1021/om0105324

data_4077399
_publ_section_title
;
 A Novel Carbons-Adjacentarachno-C2B10Carborane Tetraanion Bearing both
 Hexagonal and Pentagonal Bonding Faces
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3836
_journal_paper_doi               10.1021/om0105324
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C34 H66 B10 Li4 O6'
_chemical_formula_weight         706.73
_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                88.423(15)
_cell_angle_beta                 89.103(16)
_cell_angle_gamma                86.097(16)
_cell_formula_units_Z            2
_cell_length_a                   11.922(8)
_cell_length_b                   12.742(8)
_cell_length_c                   14.538(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2202(3)
_computing_cell_refinement       'Bruker Smart CCD'
_computing_data_collection       'Bruker Smart CCD'
_computing_data_reduction        'Bruker Smart CCD'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.757
_diffrn_measured_fraction_theta_max 0.757
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5268
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9162
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         5248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1823P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2874
_reflns_number_gt                2449
_reflns_number_total             5248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0105324.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        2202(2)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077399