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#$Date: 2017-02-14 16:18:53 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062262.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_4062262
loop_
_publ_author_name
'Wang, Jianhui'
'Li, Shoujian'
'Zheng, Chong'
'Maguire, John A.'
'Sarkar, Biprajit'
'Kaim, Wolfgang'
'Hosmane, Narayan S.'
_publ_section_title
;
 Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes.
 29. Synthetic and Structural Studies on Lanthanacarboranes with Two
 and Three "Carbons Apart" Carborane Cages Bonding to Ln(III) Metal
 (Ln(III) = Nd, Gd, Dy, Ho, Er, Tb, Lu)
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4334
_journal_page_last               4342
_journal_paper_doi               10.1021/om030426x
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C48 H120 B16 Na2 Nd2 O4 Si8'
_chemical_formula_weight         1493.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.501(3)
_cell_angle_beta                 92.293(3)
_cell_angle_gamma                108.872(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3167(19)
_cell_length_b                   12.648(2)
_cell_length_c                   15.159(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1990.1(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.246
_cod_database_code               4062262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Nd Nd 0.528497(10) 0.480473(9) 0.628267(7) 0.02030(6) Uani 1 1 d . . .
Na Na 0.52530(11) 0.22390(10) 0.79993(10) 0.0505(3) Uani 1 1 d . . .
Si1 Si 0.35281(6) 0.59365(6) 0.86113(4) 0.02939(15) Uani 1 1 d . . .
Si2 Si 0.87258(6) 0.64073(6) 0.79619(5) 0.03313(16) Uani 1 1 d . . .
Si3 Si 0.68255(7) 0.22592(6) 0.49181(5) 0.02971(15) Uani 1 1 d . . .
Si4 Si 0.82694(6) 0.76573(6) 0.43092(5) 0.02797(14) Uani 1 1 d . . .
C11 C 0.4768(2) 0.5471(2) 0.80530(15) 0.0251(5) Uani 1 1 d . . .
B12 B 0.6035(3) 0.6391(2) 0.79451(17) 0.0261(5) Uani 1 1 d . . .
H12 H 0.6234 0.7338 0.8044 0.028(7) Uiso 1 1 calc R . .
C13 C 0.6992(2) 0.5728(2) 0.78112(15) 0.0257(5) Uani 1 1 d . . .
B14 B 0.6359(3) 0.4404(2) 0.77799(18) 0.0261(5) Uani 1 1 d . . .
H14 H 0.7141 0.4041 0.7702 0.063(10) Uiso 1 1 calc R . .
B15 B 0.4868(3) 0.4239(2) 0.79420(18) 0.0262(5) Uani 1 1 d . . .
H15 H 0.3912 0.3693 0.8050 0.082(12) Uiso 1 1 calc R . .
B16 B 0.6073(3) 0.5444(2) 0.86520(18) 0.0272(6) Uani 1 1 d . . .
H16 H 0.6340 0.5638 0.9404 0.035(7) Uiso 1 1 calc R . .
C21 C 0.5521(2) 0.28454(19) 0.51239(15) 0.0252(5) Uani 1 1 d . . .
B22 B 0.4469(3) 0.2444(2) 0.57349(18) 0.0259(5) Uani 1 1 d . . .
H22 H 0.4457 0.1883 0.6216 0.027(7) Uiso 1 1 calc R . .
C23 C 0.6625(2) 0.71640(19) 0.45794(15) 0.0242(5) Uani 1 1 d . . .
B24 B 0.3727(2) 0.3524(2) 0.46696(17) 0.0224(5) Uani 1 1 d . . .
H24 H 0.2825 0.3584 0.4392 0.079(12) Uiso 1 1 calc R . .
B25 B 0.4835(2) 0.6467(2) 0.55270(17) 0.0232(5) Uani 1 1 d . . .
H25 H 0.4112 0.6396 0.6015 0.084(13) Uiso 1 1 calc R . .
B26 B 0.4028(3) 0.2211(2) 0.45518(19) 0.0269(6) Uani 1 1 d . . .
H26 H 0.3607 0.1388 0.4015 0.038(7) Uiso 1 1 calc R . .
O31 O 0.6893(2) 0.15712(18) 0.82780(14) 0.0462(5) Uani 1 1 d . . .
C32 C 0.6942(4) 0.0441(3) 0.7929(2) 0.0559(8) Uani 1 1 d . . .
H32A H 0.6423 0.0081 0.7331 0.068(11) Uiso 1 1 calc R . .
H32B H 0.6618 -0.0053 0.8352 0.068(11) Uiso 1 1 calc R . .
C33 C 0.8283(5) 0.0577(4) 0.7835(4) 0.0874(14) Uani 1 1 d . . .
H33A H 0.8504 -0.0040 0.8032 0.16(3) Uiso 1 1 calc R . .
H33B H 0.8449 0.0546 0.7195 0.17(3) Uiso 1 1 calc R . .
C34 C 0.8995(5) 0.1689(7) 0.8415(5) 0.136(3) Uani 1 1 d . . .
H34A H 0.9670 0.2112 0.8097 0.18(3) Uiso 1 1 calc R . .
H34B H 0.9388 0.1596 0.8976 0.33(7) Uiso 1 1 calc R . .
C35 C 0.8144(3) 0.2323(3) 0.8644(3) 0.0661(10) Uani 1 1 d . . .
H35A H 0.8196 0.2590 0.9313 0.113(18) Uiso 1 1 calc R . .
H35B H 0.8373 0.3005 0.8382 0.15(2) Uiso 1 1 calc R . .
O41 O 0.3559(2) 0.10712(18) 0.85275(15) 0.0518(5) Uani 1 1 d . . .
C42 C 0.3457(7) -0.0025(4) 0.8654(4) 0.110(2) Uani 1 1 d . . .
H42A H 0.4305 -0.0082 0.8735 0.108(19) Uiso 1 1 calc R . .
H42B H 0.2972 -0.0628 0.8112 0.42(9) Uiso 1 1 calc R . .
C43 C 0.2830(6) -0.0199(5) 0.9448(4) 0.0954(16) Uani 1 1 d . . .
H43A H 0.3441 -0.0122 0.9965 0.18(3) Uiso 1 1 calc R . .
H43B H 0.2181 -0.0975 0.9320 0.16(3) Uiso 1 1 calc R . .
C44 C 0.2244(4) 0.0708(4) 0.9663(3) 0.0771(12) Uani 1 1 d . . .
H44A H 0.2602 0.1228 1.0270 0.118(18) Uiso 1 1 calc R . .
H44B H 0.1323 0.0359 0.9654 0.118(19) Uiso 1 1 calc R . .
C45 C 0.2544(4) 0.1355(5) 0.8928(3) 0.0753(12) Uani 1 1 d . . .
H45A H 0.1803 0.1116 0.8466 0.14(2) Uiso 1 1 calc R . .
H45B H 0.2796 0.2195 0.9190 0.097(16) Uiso 1 1 calc R . .
C101 C 0.2140(3) 0.4695(3) 0.8727(2) 0.0485(7) Uani 1 1 d . . .
H10A H 0.1515 0.4986 0.9024 0.092(14) Uiso 1 1 calc R . .
H10B H 0.2413 0.4249 0.9095 0.077(12) Uiso 1 1 calc R . .
H10C H 0.1765 0.4200 0.8123 0.073(12) Uiso 1 1 calc R . .
C102 C 0.3013(3) 0.6828(3) 0.7952(2) 0.0444(7) Uani 1 1 d . . .
H10D H 0.2355 0.7072 0.8243 0.073(12) Uiso 1 1 calc R . .
H10E H 0.2681 0.6372 0.7329 0.067(11) Uiso 1 1 calc R . .
H10F H 0.3732 0.7509 0.7936 0.056(10) Uiso 1 1 calc R . .
C103 C 0.4180(3) 0.6846(3) 0.9787(2) 0.0525(8) Uani 1 1 d . . .
H10G H 0.3522 0.7088 1.0080 0.090(14) Uiso 1 1 calc R . .
H10H H 0.4885 0.7528 0.9752 0.079(13) Uiso 1 1 calc R . .
H10I H 0.4474 0.6400 1.0143 0.092(15) Uiso 1 1 calc R . .
C201 C 0.9366(3) 0.5658(4) 0.7005(3) 0.0660(11) Uani 1 1 d . . .
H20A H 1.0284 0.6010 0.7076 0.114(17) Uiso 1 1 calc R . .
H20B H 0.9015 0.5727 0.6427 0.15(3) Uiso 1 1 calc R . .
H20C H 0.9137 0.4843 0.7008 0.12(2) Uiso 1 1 calc R . .
C202 C 0.9211(4) 0.7964(3) 0.7943(3) 0.0689(11) Uani 1 1 d . . .
H20D H 1.0131 0.8299 0.8027 0.14(2) Uiso 1 1 calc R . .
H20E H 0.8871 0.8375 0.8436 0.111(18) Uiso 1 1 calc R . .
H20F H 0.8885 0.8033 0.7358 0.14(2) Uiso 1 1 calc R . .
C203 C 0.9417(3) 0.6315(4) 0.9061(2) 0.0667(11) Uani 1 1 d . . .
H20G H 1.0333 0.6682 0.9126 0.080(12) Uiso 1 1 calc R . .
H20H H 0.9208 0.5504 0.9075 0.095(16) Uiso 1 1 calc R . .
H20I H 0.9075 0.6709 0.9562 0.078(13) Uiso 1 1 calc R . .
C301 C 0.6319(3) 0.1006(3) 0.3897(2) 0.0547(8) Uani 1 1 d . . .
H30A H 0.6093 0.1258 0.3366 0.096(15) Uiso 1 1 calc R . .
H30B H 0.5589 0.0399 0.4010 0.076(12) Uiso 1 1 calc R . .
H30C H 0.7011 0.0707 0.3780 0.089(14) Uiso 1 1 calc R . .
C302 C 0.8237(3) 0.3369(3) 0.4682(2) 0.0439(7) Uani 1 1 d . . .
H30D H 0.8016 0.3631 0.4156 0.080(12) Uiso 1 1 calc R . .
H30E H 0.8901 0.3037 0.4552 0.083(13) Uiso 1 1 calc R . .
H30F H 0.8538 0.4024 0.5215 0.090(14) Uiso 1 1 calc R . .
C303 C 0.7253(3) 0.1765(3) 0.5917(2) 0.0535(9) Uani 1 1 d . . .
H30G H 0.7939 0.1460 0.5794 0.086(13) Uiso 1 1 calc R . .
H30H H 0.6520 0.1160 0.6029 0.088(14) Uiso 1 1 calc R . .
H30I H 0.7525 0.2416 0.6454 0.088(15) Uiso 1 1 calc R . .
C401 C 0.8697(3) 0.6339(3) 0.3897(2) 0.0460(7) Uani 1 1 d . . .
H40A H 0.8623 0.5916 0.4374 0.074(12) Uiso 1 1 calc R . .
H40B H 0.9564 0.6564 0.3748 0.083(13) Uiso 1 1 calc R . .
H40C H 0.8127 0.5845 0.3352 0.066(11) Uiso 1 1 calc R . .
C402 C 0.8407(3) 0.8455(3) 0.3398(2) 0.0427(7) Uani 1 1 d . . .
H40D H 0.9282 0.8707 0.3266 0.057(10) Uiso 1 1 calc R . .
H40E H 0.8150 0.9129 0.3602 0.054(10) Uiso 1 1 calc R . .
H40F H 0.7863 0.7949 0.2847 0.077(12) Uiso 1 1 calc R . .
C403 C 0.9351(3) 0.8579(3) 0.5353(2) 0.0448(7) Uani 1 1 d . . .
H40G H 0.9269 0.8146 0.5825 0.065(11) Uiso 1 1 calc R . .
H40H H 0.9131 0.9270 0.5575 0.045(9) Uiso 1 1 calc R . .
H40I H 1.0220 0.8803 0.5208 0.062(10) 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
Nd C23 2.732(2) 2_666 ?
Nd C13 2.734(2) . ?
Nd B22 2.745(3) . ?
Nd B14 2.750(3) . ?
Nd B12 2.763(3) . ?
Nd B25 2.772(3) . ?
Nd B15 2.778(3) . ?
Nd C11 2.778(2) . ?
Nd B24 2.779(3) 2_666 ?
Nd B24 2.794(3) . ?
Nd C21 2.807(2) . ?
Nd B25 2.837(3) 2_666 ?
Na O41 2.302(2) . ?
Na O31 2.333(2) . ?
Na B14 2.717(3) . ?
Na B15 2.721(3) . ?
Si1 C11 1.857(2) . ?
Si1 C102 1.865(3) . ?
Si1 C103 1.871(3) . ?
Si1 C101 1.874(3) . ?
Si2 C13 1.852(2) . ?
Si2 C203 1.854(3) . ?
Si2 C201 1.860(3) . ?
Si2 C202 1.872(4) . ?
Si3 C302 1.861(3) . ?
Si3 C303 1.861(3) . ?
Si3 C21 1.863(2) . ?
Si3 C301 1.875(3) . ?
Si4 C23 1.855(2) . ?
Si4 C402 1.863(3) . ?
Si4 C403 1.867(3) . ?
Si4 C401 1.871(3) . ?
C11 B12 1.568(4) . ?
C11 B15 1.571(4) . ?
C11 B16 1.716(3) . ?
B12 C13 1.565(4) . ?
B12 B16 1.780(4) . ?
C13 B14 1.583(3) . ?
C13 B16 1.702(3) . ?
B14 B15 1.667(4) . ?
B14 B16 1.772(4) . ?
B15 B16 1.780(4) . ?
C21 B22 1.560(4) . ?
C21 B25 1.568(3) 2_666 ?
C21 B26 1.719(4) . ?
B22 C23 1.567(4) 2_666 ?
B22 B26 1.777(4) . ?
C23 B24 1.566(3) 2_666 ?
C23 B22 1.567(4) 2_666 ?
C23 B26 1.706(3) 2_666 ?
C23 Nd 2.732(2) 2_666 ?
B24 C23 1.566(3) 2_666 ?
B24 B25 1.663(4) 2_666 ?
B24 B26 1.774(4) . ?
B24 Nd 2.779(3) 2_666 ?
B25 C21 1.568(3) 2_666 ?
B25 B24 1.663(4) 2_666 ?
B25 B26 1.780(4) 2_666 ?
B25 Nd 2.837(3) 2_666 ?
B26 C23 1.706(3) 2_666 ?
B26 B25 1.780(4) 2_666 ?
O31 C32 1.432(4) . ?
O31 C35 1.433(4) . ?
C32 C33 1.488(6) . ?
C33 C34 1.442(7) . ?
C34 C35 1.448(6) . ?
O41 C42 1.409(5) . ?
O41 C45 1.430(5) . ?
C42 C43 1.443(6) . ?
C43 C44 1.486(7) . ?
C44 C45 1.508(5) . ?
