#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100123.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_7100123
loop_
_publ_author_name
'Guo-Xin Jin'
'Chun-Xia Ren'
'Jianqiang Wang'
_publ_section_title
;
Route to Multicluster Containing Ancillary
ortho-Carborane-1,2-Dithiolato Ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505041c
_journal_year                    2005
_chemical_formula_sum            'C36 H62 B20 Cl4 Ir2 N2 S4'
_chemical_formula_weight         1393.52
_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                101.052(2)
_cell_angle_beta                 109.107(3)
_cell_angle_gamma                94.826(3)
_cell_formula_units_Z            1
_cell_length_a                   10.223(2)
_cell_length_b                   11.336(2)
_cell_length_c                   13.688(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1452.6(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.593
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100123
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
Ir1 Ir 0.81041(2) 0.104482(18) 0.243200(15) 0.02937(10) Uani 1 1 d . . .
S1 S 0.68362(16) -0.06774(13) 0.10789(12) 0.0374(3) Uani 1 1 d . . .
S2 S 0.98234(15) -0.01060(14) 0.31852(12) 0.0376(3) Uani 1 1 d . . .
N1 N 0.6946(5) 0.0535(4) 0.3359(4) 0.0331(10) Uani 1 1 d . . .
C1 C 0.7750(6) -0.1914(5) 0.1375(5) 0.0352(13) Uani 1 1 d . . .
C2 C 0.9234(6) -0.1628(6) 0.2416(5) 0.0368(13) Uani 1 1 d . . .
C3 C 0.5541(7) 0.0303(7) 0.2978(5) 0.0453(16) Uani 1 1 d . . .
H3A H 0.5078 0.0272 0.2262 0.054 Uiso 1 1 calc R . .
C4 C 0.4758(7) 0.0110(8) 0.3587(5) 0.0517(18) Uani 1 1 d . . .
H4A H 0.3784 -0.0021 0.3285 0.062 Uiso 1 1 calc R . .
C5 C 0.5398(6) 0.0107(6) 0.4655(5) 0.0367(13) Uani 1 1 d . . .
C6 C 0.6850(6) 0.0333(7) 0.5033(5) 0.0433(15) Uani 1 1 d . . .
H6A H 0.7342 0.0349 0.5740 0.052 Uiso 1 1 calc R . .
C7 C 0.7569(6) 0.0533(6) 0.4380(5) 0.0422(15) Uani 1 1 d . . .
H7A H 0.8543 0.0675 0.4664 0.051 Uiso 1 1 calc R . .
C8 C 0.7238(7) 0.2628(5) 0.1940(5) 0.0402(14) Uani 1 1 d . . .
C9 C 0.8040(7) 0.2185(6) 0.1305(5) 0.0437(15) Uani 1 1 d . . .
C10 C 0.9442(7) 0.2259(6) 0.1972(5) 0.0427(15) Uani 1 1 d . . .
C11 C 0.9529(7) 0.2782(6) 0.3051(5) 0.0446(15) Uani 1 1 d . . .
C12 C 0.8196(7) 0.3008(6) 0.3034(5) 0.0434(15) Uani 1 1 d . . .
C13 C 0.5738(8) 0.2797(7) 0.1549(6) 0.0583(19) Uani 1 1 d . . .
H13A H 0.5679 0.3592 0.1407 0.087 Uiso 1 1 calc R . .
H13B H 0.5335 0.2718 0.2080 0.087 Uiso 1 1 calc R . .
H13C H 0.5235 0.2190 0.0908 0.087 Uiso 1 1 calc R . .
C14 C 0.7472(9) 0.1766(7) 0.0106(5) 0.059(2) Uani 1 1 d . . .
H14A H 0.7585 0.2445 -0.0200 0.088 Uiso 1 1 calc R . .
H14B H 0.6495 0.1436 -0.0130 0.088 Uiso 1 1 calc R . .
H14C H 0.7975 0.1152 -0.0113 0.088 Uiso 1 1 calc R . .
C15 C 1.0657(9) 0.1933(9) 0.1639(7) 0.070(2) Uani 1 1 d . . .
H15A H 1.1066 0.2620 0.1463 0.105 Uiso 1 1 calc R . .
H15B H 1.0331 0.1260 0.1028 0.105 Uiso 1 1 calc R . .
H15C H 1.1349 0.1711 0.2212 0.105 Uiso 1 1 calc R . .
C16 C 1.0880(9) 0.3083(8) 0.4003(6) 0.066(2) Uani 1 1 d . . .
H16A H 1.1294 0.3911 0.4111 0.099 Uiso 1 1 calc R . .
H16B H 1.1518 0.2549 0.3878 0.099 Uiso 1 1 calc R . .
H16C H 1.0684 0.2980 0.4624 0.099 Uiso 1 1 calc R . .
C17 C 0.7835(10) 0.3569(7) 0.3972(6) 0.064(2) Uani 1 1 d . . .
H17A H 0.7986 0.4439 0.4082 0.097 Uiso 1 1 calc R . .
H17B H 0.8419 0.3341 0.4592 0.097 Uiso 1 1 calc R . .
H17C H 0.6869 0.3288 0.3846 0.097 Uiso 1 1 calc R . .
B3 B 0.7764(8) -0.2408(7) 0.2489(6) 0.0433(17) Uani 1 1 d . . .
H3 H 0.7201 -0.2041 0.3010 0.052 Uiso 1 1 calc R . .
B4 B 0.6870(9) -0.3340(7) 0.1205(7) 0.0488(19) Uani 1 1 d . . .
H4 H 0.5722 -0.3585 0.0895 0.059 Uiso 1 1 calc R . .
B5 B 0.7836(9) -0.3046(7) 0.0378(7) 0.0478(18) Uani 1 1 d . . .
H5 H 0.7306 -0.3101 -0.0474 0.057 Uiso 1 1 calc R . .
B6 B 0.9319(8) -0.1929(7) 0.1156(6) 0.0448(17) Uani 1 1 d . . .
H6 H 0.9755 -0.1251 0.0821 0.054 Uiso 1 1 calc R . .
B7 B 0.9452(10) -0.2849(8) 0.2994(8) 0.059(2) Uani 1 1 d . . .
H7 H 0.9985 -0.2775 0.3848 0.071 Uiso 1 1 calc R . .
B8 B 0.7967(11) -0.3960(8) 0.2210(8) 0.065(3) Uani 1 1 d . . .
H8 H 0.7532 -0.4623 0.2559 0.078 Uiso 1 1 calc R . .
B9 B 0.7990(11) -0.4362(8) 0.0893(8) 0.065(2) Uani 1 1 d . . .
H9 H 0.7566 -0.5281 0.0380 0.078 Uiso 1 1 calc R . .
B10 B 0.9507(10) -0.3481(8) 0.0869(8) 0.061(2) Uani 1 1 d . . .
H10 H 1.0072 -0.3826 0.0342 0.073 Uiso 1 1 calc R . .
B11 B 1.0398(9) -0.2549(8) 0.2168(8) 0.055(2) Uani 1 1 d . . .
H11 H 1.1544 -0.2277 0.2492 0.066 Uiso 1 1 calc R . .
B12 B 0.9584(11) -0.4065(8) 0.2000(9) 0.068(3) Uani 1 1 d . . .
H12 H 1.0194 -0.4793 0.2205 0.082 Uiso 1 1 calc R . .
C18 C 0.424(3) 0.661(2) 0.277(2) 0.217(10) Uani 1 1 d U . .
H18A H 0.4919 0.6700 0.2424 0.260 Uiso 1 1 calc R . .
H18B H 0.3462 0.7048 0.2530 0.260 Uiso 1 1 calc R . .
Cl1 Cl 0.3703(12) 0.4850(11) 0.2927(11) 0.368(6) Uani 1 1 d U . .
Cl2 Cl 0.4974(17) 0.6716(14) 0.4239(13) 0.431(8) Uani 1 1 d U . .
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
Ir1 N1 2.120(5) . ?
Ir1 C10 2.178(6) . ?
Ir1 C9 2.184(6) . ?
Ir1 C11 2.188(6) . ?
Ir1 C8 2.191(6) . ?
Ir1 C12 2.202(6) . ?
Ir1 S1 2.3534(15) . ?
Ir1 S2 2.3600(15) . ?
S1 C1 1.786(6) . ?
S2 C2 1.778(6) . ?
N1 C7 1.333(8) . ?
N1 C3 1.341(8) . ?
C1 C2 1.662(8) . ?
C1 B5 1.716(9) . ?
C1 B4 1.717(9) . ?
C1 B3 1.718(9) . ?
C1 B6 1.726(10) . ?
C2 B7 1.716(10) . ?
C2 B3 1.719(10) . ?
C2 B11 1.720(9) . ?
C2 B6 1.726(10) . ?
C3 C4 1.365(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(9) . ?
C5 C5 1.474(12) 2_656 ?
C6 C7 1.367(9) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.431(10) . ?
C8 C12 1.452(9) . ?
C8 C13 1.492(10) . ?
C9 C10 1.411(10) . ?
C9 C14 1.513(9) . ?
C10 C11 1.453(10) . ?
C10 C15 1.507(11) . ?
C11 C12 1.401(10) . ?
C11 C16 1.514(10) . ?
C12 C17 1.492(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
B3 B4 1.765(11) . ?
B3 B8 1.772(12) . ?
B3 B7 1.789(12) . ?
B3 H3 1.1000 . ?
B4 B8 1.772(12) . ?
B4 B5 1.786(12) . ?
B4 B9 1.786(13) . ?
B4 H4 1.1000 . ?
B5 B9 1.767(12) . ?
B5 B10 1.770(13) . ?
B5 B6 1.771(11) . ?
B5 H5 1.1000 . ?
B6 B10 1.770(11) . ?
B6 B11 1.771(12) . ?
B6 H6 1.1000 . ?
B7 B8 1.771(14) . ?
B7 B11 1.772(14) . ?
B7 B12 1.789(14) . ?
B7 H7 1.1000 . ?
B8 B12 1.778(15) . ?
B8 B9 1.781(15) . ?
B8 H8 1.1000 . ?
B9 B12 1.778(15) . ?
B9 B10 1.786(14) . ?
B9 H9 1.1000 . ?
B10 B12 1.779(15) . ?
B10 B11 1.779(13) . ?
B10 H10 1.1000 . ?
B11 B12 1.784(13) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C18 Cl2 1.88(3) . ?
C18 Cl1 2.09(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
