A Trinuclear Terbium(III)‒Carborane Cluster, [C~61~H~159~B~24~Li~6~O~5~Si~12~Tb~3~].C~6~H~6~
Zhang, H.; Oki, A. R.; Wang, Y.; Maguire, J. A.; Hosmane, N. S.; Acta Crystallographica Section C 51 (1995) 635–638; doi:10.1107/S0108270194008164

data_2003384
_publ_section_title
;
 A Trinuclear Terbium(III)--Carborane Cluster,
 [C~61~H~159~B~24~Li~6~O~5~Si~12~Tb~3~].C~6~H~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              635
_journal_page_last               638
_journal_paper_doi               10.1107/S0108270194008164
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C61 H159 B24 Li6 O5 Si12 Tb3,C6 H6'
_chemical_formula_sum            'C67 H165 B24 Li6 O5 Si12 Tb3'
_chemical_formula_weight         2165.91
_chemical_name_systematic
;tris[2,3-di(trimethylsilyl)-2,3-dicarba-1-lithia-closo-
heptaborane-1\kO;4\kTb;5\k^2^Tb;6\kTb]-tris[2,3-di(trimethylsilyl)-2,3-dicarba-
1-terba-closo-heptaborane-1\kO';1\k^4^B;4\kLi;5\k^2^Li;6\kLi]-tris-\m~4~-
tetrahydrofuranyllithium-\m~3~-methoxy-\m~3~-oxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.08(2)
_cell_angle_beta                 89.97(2)
_cell_angle_gamma                69.16(2)
_cell_formula_units_Z            2
_cell_length_a                   15.976(4)
_cell_length_b                   16.627(4)
_cell_length_c                   23.670(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      9.0
_cell_volume                     5876(3)
_computing_cell_refinement       'R3m/V diffractometer control program'
_computing_data_collection       'R3m/V diffractometer control program'
_computing_data_reduction        'R3m/V diffractometer control program'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_diffrn_ambient_temperature      230(2)
_diffrn_measurement_device       'R3m/V diffractometer'
_diffrn_measurement_method       '\w/2\q 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  0.013
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10728
_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       plates
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         10708
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_obs          0.0289
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0410P)^2^ + 14.4051P]
  where P = (Fo^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0793
_refine_ls_wR_factor_obs         0.0737
_reflns_number_observed          9679
_reflns_number_total             10728
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1110.cif
_cod_data_source_block           ro-tbbs1
_cod_database_code               2003384