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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/4/06/22/4062264.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_4062264
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            'C58 H142 B16 Dy2 N4 Na2 O2 Si8'
_chemical_formula_weight         1696.42
_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                93.647(5)
_cell_angle_beta                 102.038(6)
_cell_angle_gamma                109.365(5)
_cell_formula_units_Z            1
_cell_length_a                   12.258(4)
_cell_length_b                   13.734(4)
_cell_length_c                   15.028(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2310.2(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.219
_cod_database_code               4062264
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
Dy Dy 0.385448(14) 0.387825(13) 0.405665(11) 0.02211(9) Uani 1 1 d . . .
Na Na -0.00383(16) 0.21102(15) 0.21423(14) 0.0402(4) Uani 1 1 d . . .
Si11 Si 0.36363(11) 0.07765(9) 0.37476(9) 0.0329(3) Uani 1 1 d . . .
Si12 Si 0.42518(11) 0.39416(10) 0.13360(8) 0.0304(3) Uani 1 1 d . . .
Si21 Si 0.82456(11) 0.42644(10) 0.62369(8) 0.0313(3) Uani 1 1 d . . .
Si22 Si 0.76221(11) 0.73499(9) 0.37958(8) 0.0310(3) Uani 1 1 d . . .
C11 C 0.3364(4) 0.1928(3) 0.3307(3) 0.0279(9) Uani 1 1 d . . .
B12 B 0.4320(4) 0.2645(4) 0.2856(3) 0.0276(10) Uani 1 1 d . . .
H12 H 0.5207 0.2615 0.2862 0.030(12) Uiso 1 1 calc R . .
C13 C 0.3690(4) 0.3299(3) 0.2282(3) 0.0258(8) Uani 1 1 d . . .
B14 B 0.2378(4) 0.3078(4) 0.2404(3) 0.0270(9) Uani 1 1 d . . .
H14 H 0.2053 0.3631 0.2031 0.068(19) Uiso 1 1 calc R . .
B15 B 0.2160(4) 0.2151(4) 0.3085(3) 0.0281(10) Uani 1 1 d . . .
H15 H 0.1588 0.1653 0.3476 0.11(3) Uiso 1 1 calc R . .
B16 B 0.2837(4) 0.2009(4) 0.2169(3) 0.0294(10) Uani 1 1 d . . .
H16 H 0.2493 0.1406 0.1561 0.039(13) Uiso 1 1 calc R . .
C21 C 0.7446(3) 0.5011(3) 0.5548(3) 0.0258(8) Uani 1 1 d . . .
B22 B 0.8071(4) 0.6151(4) 0.5369(3) 0.0276(10) Uani 1 1 d . . .
H22 H 0.8983 0.6682 0.5697 0.028(11) Uiso 1 1 calc R . .
C23 C 0.7189(4) 0.6312(3) 0.4527(3) 0.0279(9) Uani 1 1 d . . .
B24 B 0.6006(4) 0.5349(4) 0.4205(3) 0.0255(9) Uani 1 1 d . . .
H24 H 0.5558 0.5496 0.3541 0.14(4) Uiso 1 1 calc R . .
B25 B 0.6172(4) 0.4470(4) 0.4882(3) 0.0257(9) Uani 1 1 d . . .
H25 H 0.5911 0.3641 0.4966 0.09(2) Uiso 1 1 calc R . .
B26 B 0.7386(4) 0.5135(4) 0.4410(3) 0.0300(10) Uani 1 1 d . . .
H26 H 0.7782 0.4817 0.3923 0.040(14) Uiso 1 1 calc R . .
N31 N -0.0893(4) 0.0201(3) 0.1530(3) 0.0389(9) Uani 1 1 d . . .
C31 C -0.1928(5) -0.0260(4) 0.1906(3) 0.0422(11) Uani 1 1 d . . .
H31A H -0.1662 -0.0459 0.2498 0.036(13) Uiso 1 1 calc R . .
H31B H -0.2466 -0.0889 0.1500 0.07(2) Uiso 1 1 calc R . .
N32 N -0.1887(3) 0.1434(3) 0.2643(3) 0.0365(9) Uani 1 1 d . . .
C32 C -0.2605(4) 0.0464(4) 0.2027(3) 0.0420(11) Uani 1 1 d . . .
H32A H -0.2908 0.0632 0.1429 0.048(15) Uiso 1 1 calc R . .
H32B H -0.3284 0.0102 0.2264 0.056(17) Uiso 1 1 calc R . .
C33 C -0.1278(5) 0.0188(5) 0.0538(4) 0.0532(14) Uani 1 1 d . . .
H33A H -0.0594 0.0499 0.0299 0.041(14) Uiso 1 1 calc R . .
H33B H -0.1804 0.0576 0.0421 0.063(19) Uiso 1 1 calc R . .
H33C H -0.1689 -0.0519 0.0242 0.08(2) Uiso 1 1 calc R . .
C34 C -0.0099(5) -0.0401(4) 0.1697(4) 0.0515(13) Uani 1 1 d . . .
H34A H 0.0579 -0.0097 0.1450 0.07(2) Uiso 1 1 calc R . .
H34B H -0.0521 -0.1108 0.1404 0.059(17) Uiso 1 1 calc R . .
H34C H 0.0164 -0.0392 0.2347 0.10(3) Uiso 1 1 calc R . .
C35 C -0.2614(5) 0.2093(5) 0.2655(4) 0.0554(14) Uani 1 1 d . . .
H35A H -0.2867 0.2234 0.2044 0.062(18) Uiso 1 1 calc R . .
H35B H -0.2150 0.2738 0.3052 0.064(19) Uiso 1 1 calc R . .
H35C H -0.3300 0.1738 0.2876 0.07(2) Uiso 1 1 calc R . .
C36 C -0.1531(6) 0.1230(5) 0.3584(4) 0.0530(14) Uani 1 1 d . . .
H36A H -0.1052 0.0800 0.3597 0.051(16) Uiso 1 1 calc R . .
H36B H -0.2229 0.0878 0.3793 0.07(2) Uiso 1 1 calc R . .
H36C H -0.1078 0.1879 0.3979 0.09(2) Uiso 1 1 calc R . .
O41 O -0.0689(4) 0.2798(3) 0.0813(3) 0.0581(10) Uani 1 1 d . . .
C42 C -0.0023(8) 0.2982(10) 0.0121(5) 0.093(3) Uani 1 1 d . . .
H42A H 0.0320 0.2447 0.0056 0.25(8) Uiso 1 1 calc R . .
H42B H 0.0617 0.3655 0.0286 0.12(4) Uiso 1 1 calc R . .
C43 C -0.0858(14) 0.2957(18) -0.0737(9) 0.170(7) Uani 1 1 d . . .
H43A H -0.1288 0.2250 -0.1049 0.8(5) Uiso 1 1 calc R . .
H43B H -0.0455 0.3377 -0.1148 0.26(9) Uiso 1 1 calc R . .
C44 C -0.1662(14) 0.3414(14) -0.0397(9) 0.159(6) Uani 1 1 d . . .
H44A H -0.2465 0.3111 -0.0786 0.19(6) Uiso 1 1 calc R . .
H44B H -0.1383 0.4162 -0.0399 0.23(8) Uiso 1 1 calc R . .
C45 C -0.1644(7) 0.3171(8) 0.0563(6) 0.084(2) Uani 1 1 d . . .
H45A H -0.1514 0.3792 0.0977 0.20(6) Uiso 1 1 calc R . .
H45B H -0.2393 0.2643 0.0583 0.11(3) Uiso 1 1 calc R . .
C51 C -0.4391(6) 0.0529(6) -0.0603(5) 0.0661(18) Uani 1 1 d . . .
H51 H -0.3982 0.0887 -0.1008 0.09(3) Uiso 1 1 calc R . .
C52 C -0.4499(5) -0.0487(6) -0.0538(5) 0.0671(19) Uani 1 1 d . . .
H52 H -0.4162 -0.0820 -0.0901 0.068(19) Uiso 1 1 calc R . .
C53 C -0.5105(6) -0.1020(6) 0.0061(4) 0.0645(18) Uani 1 1 d . . .
H53 H -0.5174 -0.1710 0.0101 0.08(2) Uiso 1 1 calc R . .
C101 C 0.2443(5) -0.0007(4) 0.4279(4) 0.0471(12) Uani 1 1 d . . .
H10A H 0.2630 -0.0591 0.4491 0.08(2) Uiso 1 1 calc R . .
H10B H 0.1693 -0.0254 0.3831 0.07(2) Uiso 1 1 calc R . .
H10C H 0.2394 0.0421 0.4789 0.08(2) Uiso 1 1 calc R . .
C102 C 0.5129(5) 0.1234(5) 0.4576(5) 0.0541(15) Uani 1 1 d . . .
H10D H 0.5285 0.0647 0.4812 0.23(7) Uiso 1 1 calc R . .
H10E H 0.5140 0.1712 0.5076 0.10(3) Uiso 1 1 calc R . .
H10F H 0.5732 0.1579 0.4269 0.08(2) Uiso 1 1 calc R . .
C103 C 0.3694(6) -0.0125(4) 0.2786(4) 0.0577(15) Uani 1 1 d . . .
H10G H 0.3831 -0.0720 0.3021 0.11(3) Uiso 1 1 calc R . .
H10H H 0.4330 0.0233 0.2514 0.07(2) Uiso 1 1 calc R . .
H10I H 0.2951 -0.0353 0.2330 0.07(2) Uiso 1 1 calc R . .
C201 C 0.3336(5) 0.3163(5) 0.0195(3) 0.0511(13) Uani 1 1 d . . .
H20A H 0.3370 0.2474 0.0166 0.11(3) Uiso 1 1 calc R . .
H20B H 0.3645 0.3497 -0.0288 0.09(3) Uiso 1 1 calc R . .
H20C H 0.2523 0.3120 0.0122 0.09(2) Uiso 1 1 calc R . .
C202 C 0.4163(6) 0.5276(4) 0.1357(4) 0.0481(13) Uani 1 1 d . . .
H20D H 0.4459 0.5593 0.0863 0.062(18) Uiso 1 1 calc R . .
H20E H 0.4636 0.5694 0.1933 0.062(19) Uiso 1 1 calc R . .
H20F H 0.3348 0.5225 0.1286 0.048(16) Uiso 1 1 calc R . .
C203 C 0.5837(5) 0.4037(4) 0.1431(4) 0.0438(11) Uani 1 1 d . . .
H20G H 0.5883 0.3352 0.1422 0.064(19) Uiso 1 1 calc R . .
H20H H 0.6333 0.4464 0.1998 0.044(15) Uiso 1 1 calc R . .
H20I H 0.6105 0.4343 0.0924 0.09(2) Uiso 1 1 calc R . .
C301 C 0.8648(6) 0.3390(5) 0.5460(4) 0.0526(14) Uani 1 1 d . . .
H30A H 0.7937 0.2924 0.5035 0.07(2) Uiso 1 1 calc R . .
H30B H 0.9038 0.2993 0.5820 0.12(3) Uiso 1 1 calc R . .
H30C H 0.9174 0.3804 0.5125 0.14(4) Uiso 1 1 calc R . .
C302 C 0.7266(6) 0.3441(5) 0.6904(4) 0.0559(15) Uani 1 1 d . . .
H30D H 0.6546 0.2975 0.6489 0.08(2) Uiso 1 1 calc R . .
H30E H 0.7072 0.3879 0.7321 0.12(3) Uiso 1 1 calc R . .
H30F H 0.7674 0.3043 0.7245 0.08(2) Uiso 1 1 calc R . .
C303 C 0.9643(5) 0.5157(5) 0.7054(4) 0.0553(15) Uani 1 1 d . . .
H30G H 1.0036 0.4753 0.7401 0.09(3) Uiso 1 1 calc R . .
H30H H 0.9451 0.5603 0.7466 0.08(2) Uiso 1 1 calc R . .
H30I H 1.0162 0.5574 0.6716 0.07(2) Uiso 1 1 calc R . .
C401 C 0.9022(5) 0.8436(4) 0.4426(4) 0.0424(11) Uani 1 1 d . . .
H40A H 0.9232 0.8963 0.4039 0.15(4) Uiso 1 1 calc R . .
H40B H 0.9657 0.8167 0.4588 0.07(2) Uiso 1 1 calc R . .
H40C H 0.8896 0.8733 0.4974 0.049(16) Uiso 1 1 calc R . .
C402 C 0.6378(5) 0.7860(4) 0.3468(4) 0.0498(13) Uani 1 1 d . . .
H40D H 0.6593 0.8396 0.3089 0.11(3) Uiso 1 1 calc R . .
H40E H 0.6232 0.8144 0.4013 0.12(3) Uiso 1 1 calc R . .
H40F H 0.5670 0.7302 0.3132 0.10(3) Uiso 1 1 calc R . .
C403 C 0.7898(6) 0.6823(4) 0.2729(4) 0.0530(14) Uani 1 1 d . . .
H40G H 0.8120 0.7370 0.2362 0.10(3) Uiso 1 1 calc R . .
H40H H 0.7186 0.6274 0.2387 0.09(2) Uiso 1 1 calc R . .
H40I H 0.8531 0.6553 0.2887 0.054(17) 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
Dy C11 2.659(4) . ?
Dy B15 2.664(5) . ?
Dy B22 2.666(5) 2_666 ?
Dy B14 2.667(5) . ?
Dy C21 2.668(4) 2_666 ?
Dy B12 2.671(5) . ?
Dy B25 2.672(5) . ?
Dy C13 2.681(4) . ?
Dy C23 2.686(4) 2_666 ?
Dy B24 2.692(5) . ?
Dy B25 2.701(5) 2_666 ?
Dy B24 2.705(5) 2_666 ?
Na O41 2.365(4) . ?
Na N32 2.443(4) . ?
Na N31 2.508(5) . ?
Na B14 2.744(5) . ?
Na B15 2.751(5) . ?
Si11 C11 1.855(4) . ?
Si11 C102 1.866(6) . ?
Si11 C101 1.867(5) . ?
Si11 C103 1.871(6) . ?
Si12 C13 1.854(4) . ?
Si12 C202 1.870(5) . ?
Si12 C201 1.874(5) . ?
Si12 C203 1.877(5) . ?
Si21 C21 1.860(4) . ?
Si21 C302 1.863(6) . ?
Si21 C303 1.867(5) . ?
Si21 C301 1.872(5) . ?
Si22 C403 1.857(5) . ?
Si22 C23 1.862(4) . ?
Si22 C402 1.871(6) . ?
Si22 C401 1.874(5) . ?
C11 B12 1.566(6) . ?
C11 B15 1.579(6) . ?
C11 B16 1.722(6) . ?
B12 C13 1.558(6) . ?
B12 B16 1.783(7) . ?
C13 B14 1.588(6) . ?
C13 B16 1.708(6) . ?
B14 B15 1.672(7) . ?
B14 B16 1.778(7) . ?
B15 B16 1.781(7) . ?
C21 B22 1.567(6) . ?
C21 B25 1.574(6) . ?
C21 B26 1.719(6) . ?
C21 Dy 2.668(4) 2_666 ?
B22 C23 1.562(6) . ?
B22 B26 1.786(7) . ?
B22 Dy 2.666(5) 2_666 ?
C23 B24 1.562(6) . ?
C23 B26 1.715(6) . ?
C23 Dy 2.686(4) 2_666 ?
B24 B25 1.662(6) . ?
B24 B26 1.780(7) . ?
B24 Dy 2.705(5) 2_666 ?
B25 B26 1.783(7) . ?
B25 Dy 2.701(5) 2_666 ?
N31 C31 1.463(6) . ?
N31 C33 1.465(7) . ?
N31 C34 1.467(7) . ?
C31 C32 1.516(7) . ?
N32 C32 1.461(6) . ?
N32 C36 1.463(7) . ?
N32 C35 1.467(7) . ?
O41 C45 1.418(8) . ?
O41 C42 1.436(9) . ?
C42 C43 1.460(13) . ?
C43 C44 1.485(18) . ?
C44 C45 1.500(14) . ?
C51 C52 1.369(11) . ?
C51 C53 1.385(9) 2_455 ?
C52 C53 1.378(10) . ?
C53 C51 1.385(9) 2_455 ?
