data_2013296
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m231
_journal_page_last  m233
_publ_section_title
;
An alkoxide cluster with 18 Li^+^ ions encapsulating two borate
anions, [(^t^BuO)~12~Li~18~(BO~3~)~2~]
;
loop_
_publ_author_name
  'Tombul, Mustafa'
  'Errington, R. John'
  'Coxall, Robert A.'
  'Clegg*, William'
_chemical_formula_moiety  'C48 H108 B2 Li18 O18'
_chemical_formula_sum  'C48 H108 B2 Li18 O18'
_chemical_formula_iupac  '[Li18 (B1 O3)2 (C4 H9 O1)12]'
_chemical_formula_weight  1119.88
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a  19.917(3)
_cell_length_b  19.917(3)
_cell_length_c  15.608(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  5362.0(16)
_cell_formula_units_Z  3
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.040
_diffrn_ambient_temperature  200(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Li1 0.2373(3) 0.6135(3) 0.4309(3) 0.0405(11) Uani d . 1 . . Li
  Li2 0.2591(3) 0.7279(3) 0.5276(3) 0.0393(11) Uani d . 1 . . Li
  Li3 0.1911(3) 0.5523(3) 0.6406(3) 0.0453(12) Uani d . 1 . . Li
  O1 0.26943(10) 0.71919(10) 0.40686(10) 0.0364(4) Uani d . 1 . . O
  O2 0.25341(9) 0.62817(9) 0.55788(11) 0.0339(4) Uani d . 1 . . O
  O3 0.21670(10) 0.47140(9) 0.62143(11) 0.0367(5) Uani d . 1 . . O
  B 0.3333 0.6667 0.5611(3) 0.0308(11) Uani d S 1 . . B
  C1 0.23241(15) 0.73629(15) 0.33940(17) 0.0390(6) Uani d . 1 . . C
  C11 0.1508(2) 0.7138(2) 0.3664(2) 0.0736(11) Uani d . 1 . . C
  H11A 0.1226 0.6590 0.3826 0.110 Uiso calc R 1 . . H
  H11B 0.1241 0.7224 0.3186 0.110 Uiso calc R 1 . . H
  H11C 0.1529 0.7456 0.4154 0.110 Uiso calc R 1 . . H
  C12 0.22818(18) 0.68994(18) 0.26008(17) 0.0519(8) Uani d . 1 . . C
  H12A 0.2807 0.7032 0.2428 0.078 Uiso calc R 1 . . H
  H12B 0.2033 0.7024 0.2134 0.078 Uiso calc R 1 . . H
  H12C 0.1978 0.6344 0.2730 0.078 Uiso calc R 1 . . H
  C13 0.2789(2) 0.82177(18) 0.3188(2) 0.0688(10) Uani d . 1 . . C
  H13A 0.2811 0.8519 0.3694 0.103 Uiso calc R 1 . . H
  H13B 0.2542 0.8336 0.2714 0.103 Uiso calc R 1 . . H
  H13C 0.3316 0.8352 0.3021 0.103 Uiso calc R 1 . . H
  C3 0.15478(16) 0.39429(15) 0.62941(17) 0.0432(7) Uani d . 1 . . C
  C31 0.08583(19) 0.38415(19) 0.5769(2) 0.0701(10) Uani d . 1 . . C
  H31A 0.0708 0.4216 0.5961 0.105 Uiso calc R 1 . . H
  H31B 0.0422 0.3314 0.5846 0.105 Uiso calc R 1 . . H
  H31C 0.1002 0.3929 0.5162 0.105 Uiso calc R 1 . . H
  C32 0.1788(2) 0.33762(17) 0.5962(2) 0.0715(11) Uani d . 1 . . C
  H32A 0.1937 0.3487 0.5358 0.107 Uiso calc R 1 . . H
  H32B 0.1353 0.2845 0.6018 0.107 Uiso calc R 1 . . H
  H32C 0.2229 0.3431 0.6296 0.107 Uiso calc R 1 . . H
  C33 0.1315(2) 0.37713(19) 0.7234(2) 0.0701(10) Uani d . 1 . . C
  H33A 0.1760 0.3841 0.7572 0.105 Uiso calc R 1 . . H
  H33B 0.0889 0.3236 0.7292 0.105 Uiso calc R 1 . . H
  H33C 0.1145 0.4127 0.7443 0.105 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Li1 0.045(3) 0.042(3) 0.039(3) 0.025(2) -0.006(2) -0.004(2)
  Li2 0.045(3) 0.042(3) 0.038(2) 0.027(2) -0.001(2) -0.001(2)
  Li3 0.043(3) 0.034(3) 0.056(3) 0.017(2) 0.015(2) 0.004(2)
  O1 0.0397(10) 0.0403(11) 0.0340(9) 0.0236(9) -0.0040(8) 0.0019(8)
  O2 0.0285(9) 0.0328(10) 0.0398(10) 0.0149(8) 0.0030(8) 0.0037(8)
  O3 0.0378(10) 0.0240(9) 0.0399(10) 0.0092(8) 0.0015(8) 0.0002(7)
  B 0.0334(17) 0.0334(17) 0.026(3) 0.0167(9) 0.000 0.000
  C1 0.0416(16) 0.0403(16) 0.0399(15) 0.0241(14) -0.0069(13) -0.0002(12)
  C11 0.061(2) 0.117(3) 0.065(2) 0.061(2) -0.0115(18) -0.016(2)
  C12 0.060(2) 0.057(2) 0.0410(16) 0.0310(17) -0.0057(15) -0.0034(14)
  C13 0.098(3) 0.045(2) 0.067(2) 0.038(2) -0.019(2) 0.0058(16)
  C3 0.0432(17) 0.0257(14) 0.0472(16) 0.0070(13) 0.0034(14) 0.0052(12)
  C31 0.052(2) 0.051(2) 0.080(3) 0.0053(17) -0.0167(18) -0.0019(18)
  C32 0.080(3) 0.0284(17) 0.097(3) 0.0205(18) 0.009(2) -0.0023(17)
  C33 0.069(2) 0.056(2) 0.058(2) 0.0111(19) 0.0156(18) 0.0159(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Li1 O1 . 1.906(5) yes
  Li1 O1 2_665 1.890(5) yes
  Li1 O2 . 2.006(5) yes
  Li2 O1 . 1.913(4) yes
  Li2 O2 . 1.989(5) yes
  Li2 O2 3_565 2.194(5) yes
  Li2 O3 3_565 1.862(5) yes
  Li3 O2 . 1.901(5) yes
  Li3 O3 . 1.942(5) yes
  Li3 O3 14_456 1.900(5) yes
  O1 Li1 3_565 1.890(5) ?
  O1 C1 . 1.421(3) yes
  O2 Li2 2_665 2.194(5) ?
  O2 B . 1.3799(16) yes
  O3 Li2 2_665 1.862(5) ?
  O3 Li3 15_556 1.900(5) ?
  O3 C3 . 1.414(3) yes
  B O2 3_565 1.3799(16) ?
  B O2 2_665 1.3799(16) ?
  C1 C11 . 1.514(4) ?
  C1 C12 . 1.521(4) ?
  C1 C13 . 1.511(4) ?
  C11 H11A . 0.980 ?
  C11 H11B . 0.980 ?
  C11 H11C . 0.980 ?
  C12 H12A . 0.980 ?
  C12 H12B . 0.980 ?
  C12 H12C . 0.980 ?
  C13 H13A . 0.980 ?
  C13 H13B . 0.980 ?
  C13 H13C . 0.980 ?
  C3 C31 . 1.524(4) ?
  C3 C32 . 1.521(4) ?
  C3 C33 . 1.526(4) ?
  C31 H31A . 0.980 ?
  C31 H31B . 0.980 ?
  C31 H31C . 0.980 ?
  C32 H32A . 0.980 ?
  C32 H32B . 0.980 ?
  C32 H32C . 0.980 ?
  C33 H33A . 0.980 ?
  C33 H33B . 0.980 ?
  C33 H33C . 0.980 ?