#------------------------------------------------------------------------------
#$Date: 2019-09-24 16:37:31 +0300 (Tue, 24 Sep 2019) $
#$Revision: 218792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/27/4062756.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_4062756
loop_
_publ_author_name
'Wang, Jianhui'
'Li, Shoujian'
'Zheng, Chong'
'Li, Ang'
'Hosmane, Narayan S.'
'Maguire, John A.'
'Roesky, Herbert W.'
'Cummins, Christopher C.'
'Kaim, Wolfgang'
_publ_section_title
;
 Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes.
 30. Synthetic and Structural Studies on Oxide Ion Encapsulating
 Tetralanthanide Tetrahedra Surrounded by "Carbons Apart"
 C2B4-Carborane Ligands (Ln(III) = La, Nd, Gd, Tb, Ho, Lu)
;
_journal_coden_ASTM              ORGND7
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4621
_journal_page_last               4629
_journal_paper_doi               10.1021/om0496176
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C56 H136 B16 Cl2 Ho4 O7 Si8'
_chemical_formula_weight         2049.95
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.820(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.403(5)
_cell_length_b                   12.835(2)
_cell_length_c                   27.879(5)
_cell_measurement_temperature    173(2)
_cell_volume                     8989(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.515
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-24
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ho1 Ho 0.549420(10) 0.06742(2) 0.220127(10) 0.01942(8) Uani 1 1 d . . .
Ho2 Ho 0.559244(10) -0.12080(2) 0.322604(10) 0.01979(8) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.21453(15) 0.2500 0.0263(4) Uani 1 2 d S . .
Cl2 Cl 0.5000 -0.26825(15) 0.2500 0.0272(4) Uani 1 2 d S . .
O O 0.5000 -0.0264(4) 0.2500 0.0173(11) Uani 1 2 d S . .
Si11 Si 0.65059(7) 0.27206(14) 0.33824(7) 0.0321(4) Uani 1 1 d . . .
Si12 Si 0.69182(7) -0.06167(14) 0.22241(8) 0.0321(4) Uani 1 1 d . . .
Si21 Si 0.48191(7) -0.32666(14) 0.37659(7) 0.0326(4) Uani 1 1 d . . .
Si22 Si 0.63019(7) 0.01175(14) 0.48468(7) 0.0282(4) Uani 1 1 d . . .
C11 C 0.6363(2) 0.1427(5) 0.3046(2) 0.0235(12) Uani 1 1 d . . .
B12 B 0.6536(3) 0.1248(5) 0.2598(3) 0.0254(14) Uani 1 1 d . . .
H12 H 0.6695 0.1841 0.2416 0.023(15) Uiso 1 1 calc R . .
C13 C 0.6515(2) 0.0058(5) 0.2506(2) 0.0281(13) Uani 1 1 d . . .
B14 B 0.6301(3) -0.0545(6) 0.2863(3) 0.0261(14) Uani 1 1 d . . .
H14 H 0.6400 -0.1381 0.2836 0.09(3) Uiso 1 1 calc R . .
B15 B 0.6200(3) 0.0379(5) 0.3220(3) 0.0256(14) Uani 1 1 d . . .
H15 H 0.6196 0.0567 0.3610 0.06(2) Uiso 1 1 calc R . .
B16 B 0.6800(3) 0.0411(6) 0.3179(3) 0.0275(15) Uani 1 1 d . . .
H16 H 0.7217 0.0307 0.3511 0.04(2) Uiso 1 1 calc R . .
C21 C 0.5110(2) -0.1960(5) 0.3776(2) 0.0254(13) Uani 1 1 d . . .
B22 B 0.5696(3) -0.1775(6) 0.4220(3) 0.0232(14) Uani 1 1 d . . .
H22 H 0.5982 -0.2362 0.4504 0.04(2) Uiso 1 1 calc R . .
C23 C 0.5777(2) -0.0568(5) 0.4237(2) 0.0243(12) Uani 1 1 d . . .
B24 B 0.5279(3) 0.0010(5) 0.3797(3) 0.0235(14) Uani 1 1 d . . .
H24 H 0.5363 0.0848 0.3918 0.13(4) Uiso 1 1 calc R . .
B25 B 0.4831(3) -0.0918(5) 0.3501(3) 0.0251(14) Uani 1 1 d . . .
H25 H 0.4396 -0.1111 0.3293 0.09(3) Uiso 1 1 calc R . .
B26 B 0.5187(3) -0.0942(6) 0.4209(3) 0.0282(15) Uani 1 1 d . . .
H26 H 0.5035 -0.0840 0.4512 0.037(18) Uiso 1 1 calc R . .
O31 O 0.55918(17) 0.1968(3) 0.16339(17) 0.0298(9) Uani 1 1 d . . .
C32 C 0.5301(3) 0.2929(5) 0.1425(3) 0.0451(18) Uani 1 1 d . . .
H32A H 0.4913 0.2793 0.1252 0.10(4) Uiso 1 1 calc R . .
H32B H 0.5390 0.3432 0.1725 0.09(3) Uiso 1 1 calc R . .
C33 C 0.5443(8) 0.3341(10) 0.1041(7) 0.141(7) Uani 1 1 d . . .
H33A H 0.5702 0.3917 0.1200 0.27(12) Uiso 1 1 calc R . .
H33B H 0.5126 0.3603 0.0717 0.10(4) Uiso 1 1 calc R . .
C34 C 0.5688(10) 0.2437(11) 0.0894(8) 0.220(13) Uani 1 1 d . . .
H34A H 0.5436 0.2173 0.0530 0.13(6) Uiso 1 1 calc R . .
H34B H 0.6017 0.2666 0.0885 0.16(6) Uiso 1 1 calc R . .
C35 C 0.5806(3) 0.1664(6) 0.1270(3) 0.0430(18) Uani 1 1 d . . .
H35A H 0.6196 0.1568 0.1477 0.13(5) Uiso 1 1 calc R . .
H35B H 0.5645 0.0998 0.1088 0.16(6) Uiso 1 1 calc R . .
O41 O 0.62880(16) -0.2465(3) 0.36492(17) 0.0309(10) Uani 1 1 d . . .
C42 C 0.6379(3) -0.3423(5) 0.3430(3) 0.0409(17) Uani 1 1 d . . .
H42A H 0.6406 -0.3281 0.3095 0.08(3) Uiso 1 1 calc R . .
H42B H 0.6084 -0.3920 0.3344 0.11(4) Uiso 1 1 calc R . .
C43 C 0.6884(4) -0.3849(10) 0.3854(5) 0.097(4) Uani 1 1 d . . .
H43A H 0.6813 -0.4414 0.4054 0.26(11) Uiso 1 1 calc R . .
H43B H 0.7099 -0.4137 0.3690 0.12(5) Uiso 1 1 calc R . .
C44 C 0.7161(4) -0.3003(9) 0.4215(6) 0.114(5) Uani 1 1 d . . .
H44A H 0.7470 -0.2790 0.4163 0.34(15) Uiso 1 1 calc R . .
H44B H 0.7295 -0.3228 0.4596 0.19(7) Uiso 1 1 calc R . .
C45 C 0.6797(3) -0.2132(6) 0.4098(3) 0.0417(17) Uani 1 1 d . . .
H45A H 0.6934 -0.1511 0.3992 0.14(5) Uiso 1 1 calc R . .
H45B H 0.6753 -0.1956 0.4420 0.09(3) Uiso 1 1 calc R . .
O51 O 0.6760(7) 0.5271(19) 0.0126(7) 0.243(9) Uani 1 1 d . . .
C52 C 0.6926(6) 0.4310(10) 0.0260(6) 0.089(4) Uani 1 1 d . . .
H52A H 0.6801 0.3862 -0.0065 2(2) Uiso 1 1 calc R . .
H52B H 0.7320 0.4282 0.0461 2(2) Uiso 1 1 calc R . .
C53 C 0.6717(6) 0.4014(10) 0.0570(8) 0.112(5) Uani 1 1 d . . .
H53A H 0.7007 0.3736 0.0911 0.23(10) Uiso 1 1 calc R . .
H53B H 0.6470 0.3431 0.0386 0.17(7) Uiso 1 1 calc R . .
C54 C 0.6432(8) 0.4791(12) 0.0709(11) 0.150(8) Uani 1 1 d . . .
H54A H 0.6603 0.4911 0.1106 0.17(9) Uiso 1 1 calc R . .
H54B H 0.6057 0.4582 0.0582 0.14(6) Uiso 1 1 calc R . .
C55 C 0.6468(7) 0.5725(13) 0.0418(11) 0.188(11) Uani 1 1 d . . .
H55A H 0.6676 0.6287 0.0672 0.23(10) Uiso 1 1 calc R . .
H55B H 0.6112 0.5992 0.0160 0.14(5) Uiso 1 1 calc R . .
C101 C 0.6188(4) 0.2898(7) 0.3833(4) 0.054(2) Uani 1 1 d . . .
H10A H 0.6276 0.3590 0.4001 0.21(7) Uiso 1 1 calc R . .
H10B H 0.6320 0.2363 0.4117 0.12(5) Uiso 1 1 calc R . .
H10C H 0.5800 0.2834 0.3617 0.12(4) Uiso 1 1 calc R . .
C102 C 0.7243(3) 0.2883(7) 0.3791(4) 0.055(2) Uani 1 1 d . . .
H10D H 0.7321 0.3565 0.3968 0.06(3) Uiso 1 1 calc R . .
H10E H 0.7408 0.2834 0.3551 0.14(5) Uiso 1 1 calc R . .
H10F H 0.7386 0.2333 0.4066 0.06(3) Uiso 1 1 calc R . .
C103 C 0.6253(3) 0.3758(6) 0.2856(3) 0.0481(19) Uani 1 1 d . . .
H10G H 0.6330 0.4443 0.3031 0.06(2) Uiso 1 1 calc R . .
H10H H 0.5867 0.3679 0.2632 0.11(4) Uiso 1 1 calc R . .
H10I H 0.6428 0.3699 0.2626 0.07(3) Uiso 1 1 calc R . .
C201 C 0.7289(3) -0.1733(7) 0.2672(3) 0.054(2) Uani 1 1 d . . .
H20A H 0.7036 -0.2231 0.2689 0.11(4) Uiso 1 1 calc R . .
H20B H 0.7526 -0.1474 0.3037 0.07(3) Uiso 1 1 calc R . .
H20C H 0.7501 -0.2080 0.2524 0.06(2) Uiso 1 1 calc R . .
C202 C 0.6503(3) -0.1132(6) 0.1524(3) 0.0445(18) Uani 1 1 d . . .
H20D H 0.6243 -0.1632 0.1528 0.07(3) Uiso 1 1 calc R . .
H20E H 0.6733 -0.1481 0.1399 0.07(3) Uiso 1 1 calc R . .
H20F H 0.6315 -0.0555 0.1279 0.06(3) Uiso 1 1 calc R . .
C203 C 0.7407(3) 0.0307(7) 0.2192(4) 0.059(2) Uani 1 1 d . . .
H20G H 0.7634 0.0590 0.2555 0.06(2) Uiso 1 1 calc R . .
H20H H 0.7217 0.0877 0.1943 0.10(4) Uiso 1 1 calc R . .
H20I H 0.7629 -0.0060 0.2063 0.05(2) Uiso 1 1 calc R . .
C301 C 0.5283(3) -0.4290(5) 0.3755(4) 0.0485(19) Uani 1 1 d . . .
H30A H 0.5133 -0.4981 0.3750 0.07(3) Uiso 1 1 calc R . .
H30B H 0.5628 -0.4223 0.4080 0.07(3) Uiso 1 1 calc R . .
H30C H 0.5329 -0.4203 0.3431 0.09(3) Uiso 1 1 calc R . .
C302 C 0.4158(3) -0.3485(6) 0.3161(3) 0.0492(19) Uani 1 1 d . . .
H30D H 0.3906 -0.2955 0.3153 0.15(5) Uiso 1 1 calc R . .
H30E H 0.4026 -0.4179 0.3183 0.14(5) Uiso 1 1 calc R . .
H30F H 0.4197 -0.3435 0.2830 0.11(4) Uiso 1 1 calc R . .
C303 C 0.4764(4) -0.3431(7) 0.4402(3) 0.056(2) Uani 1 1 d . . .
H30G H 0.4525 -0.2898 0.4418 0.09(4) Uiso 1 1 calc R . .
H30H H 0.5117 -0.3357 0.4715 0.09(4) Uiso 1 1 calc R . .
H30I H 0.4621 -0.4124 0.4406 0.07(3) Uiso 1 1 calc R . .
C401 C 0.6908(3) 0.0461(7) 0.4776(3) 0.0446(18) Uani 1 1 d . . .
H40A H 0.7057 -0.0172 0.4702 0.10(4) Uiso 1 1 calc R . .
H40B H 0.7174 0.0782 0.5112 0.08(3) Uiso 1 1 calc R . .
H40C H 0.6810 0.0953 0.4475 0.06(2) Uiso 1 1 calc R . .
C402 C 0.6023(3) 0.1325(6) 0.4986(3) 0.0450(18) Uani 1 1 d . . .
H40D H 0.5902 0.1795 0.4673 0.06(2) Uiso 1 1 calc R . .
H40E H 0.6298 0.1672 0.5308 0.06(2) Uiso 1 1 calc R . .
H40F H 0.5721 0.1144 0.5050 0.07(3) Uiso 1 1 calc R . .
C403 C 0.6523(3) -0.0748(6) 0.5452(3) 0.0412(17) Uani 1 1 d . . .
H40G H 0.6671 -0.1393 0.5389 0.05(2) Uiso 1 1 calc R . .
H40H H 0.6219 -0.0913 0.5513 0.037(19) Uiso 1 1 calc R . .
H40I H 0.6797 -0.0391 0.5771 0.07(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
Ho1 O 2.282(3) . ?
Ho1 O31 2.397(4) . ?
Ho1 B15 2.630(7) . ?
Ho1 C11 2.672(6) . ?
Ho1 B14 2.675(7) . ?
Ho1 B25 2.679(7) 2_655 ?
Ho1 Cl1 2.7056(14) . ?
Ho1 C13 2.729(6) . ?
Ho1 B12 2.732(6) . ?
Ho1 B24 2.756(7) 2_655 ?
Ho1 Ho2 3.6513(6) . ?
Ho1 Ho2 3.6537(6) 2_655 ?
Ho2 O 2.284(3) . ?
Ho2 O41 2.392(4) . ?
Ho2 B25 2.637(7) . ?
Ho2 B24 2.663(6) . ?
Ho2 C21 2.669(6) . ?
Ho2 B15 2.676(7) . ?
Ho2 Cl2 2.7075(14) . ?
Ho2 C23 2.741(6) . ?
Ho2 B22 2.745(6) . ?
Ho2 B14 2.776(7) . ?
Ho2 Ho1 3.6536(6) 2_655 ?
Cl1 Ho1 2.7055(14) 2_655 ?
Cl2 Ho2 2.7075(14) 2_655 ?
O Ho1 2.282(3) 2_655 ?
O Ho2 2.284(3) 2_655 ?
Si11 C11 1.856(6) . ?
Si11 C103 1.861(8) . ?
Si11 C102 1.870(8) . ?
Si11 C101 1.873(7) . ?
Si12 C203 1.859(8) . ?
Si12 C202 1.867(8) . ?
Si12 C201 1.869(8) . ?
Si12 C13 1.877(6) . ?
Si21 C303 1.863(7) . ?
Si21 C21 1.863(6) . ?
Si21 C302 1.868(8) . ?
Si21 C301 1.870(8) . ?
Si22 C402 1.863(7) . ?
Si22 C403 1.867(7) . ?
Si22 C401 1.875(7) . ?
Si22 C23 1.876(6) . ?
C11 B12 1.559(9) . ?
C11 B15 1.569(9) . ?
C11 B16 1.718(9) . ?
B12 C13 1.545(9) . ?
B12 B16 1.792(10) . ?
C13 B14 1.587(9) . ?
C13 B16 1.721(9) . ?
B14 B15 1.657(9) . ?
B14 B16 1.768(10) . ?
B15 B16 1.759(9) . ?
C21 B25 1.561(9) . ?
C21 B22 1.561(9) . ?
C21 B26 1.724(9) . ?
B22 C23 1.563(9) . ?
B22 B26 1.787(10) . ?
C23 B24 1.560(9) . ?
C23 B26 1.711(9) . ?
B24 B25 1.656(9) . ?
B24 B26 1.778(9) . ?
B24 Ho1 2.756(7) 2_655 ?
B25 B26 1.749(10) . ?
B25 Ho1 2.679(7) 2_655 ?
O31 C32 1.447(8) . ?
O31 C35 1.459(7) . ?
C32 C33 1.414(11) . ?
C33 C34 1.503(14) . ?
C34 C35 1.366(13) . ?
O41 C42 1.449(8) . ?
O41 C45 1.466(8) . ?
C42 C43 1.473(11) . ?
C43 C44 1.439(14) . ?
C44 C45 1.454(11) . ?
O51 C52 1.31(2) . ?
O51 C55 1.52(2) . ?
C52 C53 1.310(18) . ?
C53 C54 1.448(18) . ?
C54 C55 1.48(2) . ?
