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_4077401
_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            'C22 H42 B10 Na2 O3'
_chemical_formula_weight         508.64
_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                103.805(3)
_cell_angle_beta                 90.036(3)
_cell_angle_gamma                116.463(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7671(17)
_cell_length_b                   11.7823(16)
_cell_length_c                   12.4196(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1485.6(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8390
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          1.910
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                2446
_reflns_number_total             5207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0105324.cif
_cod_data_source_block           compound_4
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077401