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#$Date: 2018-08-17 04:40:09 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/28/4062883.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4062883
loop_
_publ_author_name
'Li, Ang'
'Wang, Jianhui'
'Zheng, Chong'
'Maguire, John A.'
'Hosmane, Narayan S.'
_publ_section_title
;
 Novel Sandwich Complexes of Terbium and Erbium Metals Derived
 from Mixed η⁵ Open-Pentadienyl and C₂B₄ Carborane Ligands:
 A Synthetic and Structural Investigation
;
_journal_coden_ASTM              ORGND7
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3091
_journal_page_last               3093
_journal_paper_doi               10.1021/om0497341
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C15 H33 B4 Si2 Tb'
_chemical_formula_weight         471.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.812(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.686(4)
_cell_length_b                   8.425(2)
_cell_length_c                   16.778(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2209.5(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.418
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb 0.569314(15) 0.04773(3) 0.911140(14) 0.02657(10) Uani 1 1 d . . .
Si1 Si 0.17815(10) 0.1165(2) 1.04979(10) 0.0392(4) Uani 1 1 d . . .
Si2 Si 0.25930(10) -0.2114(2) 0.90781(10) 0.0370(4) Uani 1 1 d . . .
C1 C 0.2896(3) 0.0833(6) 1.0184(3) 0.0296(11) Uani 1 1 d . . .
C2 C 0.3166(3) -0.0427(6) 0.9617(3) 0.0246(10) Uani 1 1 d . . .
B3 B 0.4053(4) 0.0050(7) 0.9300(3) 0.0283(13) Uani 1 1 d . . .
H3 H 0.4123 -0.0753 0.8793 0.06(2) Uiso 1 1 calc R . .
B4 B 0.4330(4) 0.1783(7) 0.9710(4) 0.0301(13) Uani 1 1 d . . .
H4 H 0.4691 0.2894 0.9662 0.10(3) Uiso 1 1 calc R . .
B5 B 0.3579(4) 0.2205(8) 1.0301(4) 0.0324(14) Uani 1 1 d . . .
H5 H 0.3532 0.3314 1.0640 0.047(17) Uiso 1 1 calc R . .
B6 B 0.3239(4) 0.1523(8) 0.9312(4) 0.0303(13) Uani 1 1 d . . .
H6 H 0.2892 0.2155 0.8811 0.031(14) Uiso 1 1 calc R . .
C11 C 0.6209(4) -0.0735(8) 0.7760(3) 0.0439(15) Uani 1 1 d . . .
H11A H 0.6734 -0.0297 0.7587 0.18(6) Uiso 1 1 calc R . .
H11B H 0.6183 -0.1882 0.7715 0.06(2) Uiso 1 1 calc R . .
C12 C 0.5473(4) 0.0062(7) 0.7504(3) 0.0376(13) Uani 1 1 d . . .
C120 C 0.4762(5) -0.0885(9) 0.7058(4) 0.0554(18) Uani 1 1 d . . .
H12A H 0.4286 -0.0198 0.6911 0.21(7) Uiso 1 1 calc R . .
H12B H 0.4582 -0.1719 0.7397 0.23(7) Uiso 1 1 calc R . .
H12C H 0.4967 -0.1338 0.6585 0.15(5) Uiso 1 1 calc R . .
C13 C 0.5261(3) 0.1672(7) 0.7675(3) 0.0340(12) Uani 1 1 d . . .
H13 H 0.4701 0.1957 0.7508 0.026(14) Uiso 1 1 calc R . .
C14 C 0.5755(4) 0.2905(7) 0.8054(3) 0.0331(12) Uani 1 1 d . . .
C140 C 0.5287(5) 0.4478(7) 0.8117(4) 0.0475(15) Uani 1 1 d . . .
H14A H 0.4737 0.4414 0.7820 0.22(7) Uiso 1 1 calc R . .
H14B H 0.5615 0.5312 0.7901 0.21(7) Uiso 1 1 calc R . .
H14C H 0.5212 0.4698 0.8668 0.20(6) Uiso 1 1 calc R . .
C15 C 0.6566(4) 0.2779(7) 0.8447(4) 0.0409(14) Uani 1 1 d . . .
H15A H 0.6743 0.3658 0.8795 0.07(2) Uiso 1 1 calc R . .
H15B H 0.7013 0.2429 0.8121 0.14(4) Uiso 1 1 calc R . .
C101 C 0.1437(4) -0.0347(9) 1.1226(4) 0.0465(15) Uani 1 1 d . . .
H10A H 0.1850 -0.0392 1.1681 0.06(2) Uiso 1 1 calc R . .
H10B H 0.1396 -0.1369 1.0973 0.09(3) Uiso 1 1 calc R . .
H10C H 0.0890 -0.0054 1.1397 0.15(4) Uiso 1 1 calc R . .
C102 C 0.0999(4) 0.1269(12) 0.9593(5) 0.069(2) Uani 1 1 d . . .
H10D H 0.0434 0.1435 0.9756 0.10(3) Uiso 1 1 calc R . .
H10E H 0.1013 0.0292 0.9300 0.07(3) Uiso 1 1 calc R . .
H10F H 0.1148 0.2133 0.9258 0.08(3) Uiso 1 1 calc R . .
C103 C 0.1754(5) 0.3109(9) 1.1026(6) 0.070(2) Uani 1 1 d . . .
H10G H 0.2152 0.3090 1.1493 0.09(3) Uiso 1 1 calc R . .
H10H H 0.1188 0.3296 1.1183 0.07(2) Uiso 1 1 calc R . .
H10I H 0.1907 0.3942 1.0675 0.08(3) Uiso 1 1 calc R . .
C201 C 0.1680(5) -0.2971(9) 0.9584(5) 0.060(2) Uani 1 1 d . . .
H20A H 0.1877 -0.3290 1.0118 0.07(2) Uiso 1 1 calc R . .
H20B H 0.1457 -0.3877 0.9289 0.12(4) Uiso 1 1 calc R . .
H20C H 0.1239 -0.2187 0.9606 0.08(3) Uiso 1 1 calc R . .
C202 C 0.3384(5) -0.3742(9) 0.9003(5) 0.065(2) Uani 1 1 d . . .
H20D H 0.3596 -0.4073 0.9530 0.09(3) Uiso 1 1 calc R . .
H20E H 0.3851 -0.3369 0.8719 0.11(4) Uiso 1 1 calc R . .
H20F H 0.3113 -0.4624 0.8722 0.08(3) Uiso 1 1 calc R . .
C203 C 0.2199(5) -0.1450(11) 0.8049(4) 0.063(2) Uani 1 1 d . . .
H20G H 0.2665 -0.1006 0.7788 0.07(2) Uiso 1 1 calc R . .
H20H H 0.1762 -0.0661 0.8084 0.07(2) Uiso 1 1 calc R . .
H20I H 0.1968 -0.2342 0.7748 0.10(3) Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb B3 2.644(6) . ?
Tb C13 2.647(5) . ?
Tb C1 2.660(5) 3_657 ?
Tb C2 2.667(5) 3_657 ?
Tb C15 2.671(6) . ?
Tb C11 2.673(6) . ?
Tb B4 2.675(6) . ?
Tb B5 2.682(7) 3_657 ?
Tb B3 2.698(6) 3_657 ?
Tb C12 2.712(5) . ?
Tb C14 2.714(5) . ?
Tb B4 2.748(6) 3_657 ?
Si1 C103 1.864(8) . ?
Si1 C102 1.873(7) . ?
Si1 C101 1.876(6) . ?
Si1 C1 1.889(5) . ?
Si2 C202 1.861(7) . ?
Si2 C203 1.870(7) . ?
Si2 C201 1.870(7) . ?
Si2 C2 1.874(5) . ?
C1 C2 1.509(7) . ?
C1 B5 1.577(8) . ?
C1 B6 1.702(8) . ?
C1 Tb 2.660(5) 3_657 ?
C2 B3 1.581(7) . ?
C2 B6 1.727(8) . ?
C2 Tb 2.667(5) 3_657 ?
B3 B4 1.656(8) . ?
B3 B6 1.781(9) . ?
B3 Tb 2.698(6) 3_657 ?
B4 B5 1.640(9) . ?
B4 B6 1.796(8) . ?
B4 Tb 2.748(6) 3_657 ?
B5 B6 1.793(9) . ?
B5 Tb 2.682(6) 3_657 ?
C11 C12 1.372(9) . ?
C12 C13 1.432(8) . ?
C12 C120 1.517(9) . ?
C13 C14 1.415(8) . ?
C14 C15 1.386(8) . ?
C14 C140 1.524(8) . ?
