Synthesis, Structural Characterization, and Reactivity of Lanthanacarboranes Incorporating “Carbons-Adjacent”nido- andarachno-Carborane Anions of the C2B10System
Zi, Guofu; Li, Hung-Wing; Xie, Zuowei; Organometallics 21 (2002) 3464–; doi:10.1021/om020299p

data_4076932
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of
 Lanthanacarboranes Incorporating &#x201C;Carbons-Adjacent&#x201D;nido-
 andarachno-Carborane Anions of the C2B10System
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3464
_journal_paper_doi               10.1021/om020299p
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C176 H336 B80 Er4 Na20 O24'
_chemical_formula_weight         4830.09
_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                113.2180(10)
_cell_angle_beta                 106.0260(10)
_cell_angle_gamma                93.3440(10)
_cell_formula_units_Z            1
_cell_length_a                   19.1538(10)
_cell_length_b                   20.9968(11)
_cell_length_c                   21.1095(11)
_cell_measurement_temperature    293(2)
_cell_volume                     7363.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31668
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8305
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.50
_refine_diff_density_max         2.194
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1474
_refine_ls_number_reflns         19215
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.156
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2688
_reflns_number_gt                11478
_reflns_number_total             19215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020299p.cif
_cod_data_source_block           13
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4076932