#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/7/7100123.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
_journal_name_full  'Chemical Communications'
_journal_year       2005
_publ_section_title
;
Route to Multicluster Containing Ancillary
ortho-Carborane-1,2-Dithiolato Ligands
;
loop_
_publ_author_name
'Guo-Xin Jin'
'Chun-Xia Ren'
'Jianqiang Wang'
_chemical_formula_sum  'C36 H62 B20 Cl4 Ir2 N2 S4'
_chemical_formula_weight   1393.52
_symmetry_cell_setting   Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a   10.223(2)
_cell_length_b   11.336(2)
_cell_length_c   13.688(3)
_cell_angle_alpha  101.052(2)
_cell_angle_beta   109.107(3)
_cell_angle_gamma  94.826(3)
_cell_volume   1452.6(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.593
_diffrn_ambient_temperature  293(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
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_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.03158(14) 0.03102(14) 0.02520(14) 0.00670(9) 0.01065(9) 0.00019(9)
S1 0.0393(8) 0.0335(8) 0.0314(7) 0.0037(6) 0.0045(6) 0.0039(6)
S2 0.0328(7) 0.0433(8) 0.0327(7) 0.0074(6) 0.0071(6) 0.0056(6)
N1 0.032(2) 0.039(3) 0.028(2) 0.006(2) 0.012(2) 0.004(2)
C1 0.040(3) 0.032(3) 0.033(3) 0.008(2) 0.014(3) 0.001(2)
C2 0.036(3) 0.038(3) 0.038(3) 0.011(3) 0.014(3) 0.010(3)
C3 0.038(3) 0.067(5) 0.032(3) 0.018(3) 0.011(3) 0.005(3)
C4 0.028(3) 0.094(6) 0.035(3) 0.023(4) 0.010(3) 0.005(3)
C5 0.034(3) 0.045(4) 0.033(3) 0.012(3) 0.013(3) 0.004(3)
C6 0.031(3) 0.072(5) 0.029(3) 0.016(3) 0.012(3) 0.003(3)
C7 0.029(3) 0.063(4) 0.031(3) 0.010(3) 0.009(3) 0.001(3)
C8 0.057(4) 0.028(3) 0.036(3) 0.014(2) 0.014(3) 0.004(3)
C9 0.057(4) 0.036(3) 0.036(3) 0.012(3) 0.016(3) -0.007(3)
C10 0.047(4) 0.042(4) 0.042(3) 0.019(3) 0.018(3) -0.011(3)
C11 0.048(4) 0.038(3) 0.041(3) 0.007(3) 0.012(3) -0.011(3)
C12 0.059(4) 0.032(3) 0.033(3) 0.005(3) 0.012(3) 0.000(3)
C13 0.059(5) 0.047(4) 0.061(5) 0.014(4) 0.009(4) 0.011(3)
C14 0.080(5) 0.061(5) 0.032(3) 0.018(3) 0.016(4) 0.000(4)
C15 0.064(5) 0.085(6) 0.076(6) 0.024(5) 0.046(5) -0.004(4)
C16 0.062(5) 0.070(5) 0.046(4) 0.008(4) 0.002(4) -0.020(4)
C17 0.098(6) 0.047(4) 0.049(4) 0.004(3) 0.029(4) 0.019(4)
B3 0.051(4) 0.044(4) 0.039(4) 0.020(3) 0.018(3) -0.001(3)
B4 0.059(5) 0.033(4) 0.052(5) 0.011(3) 0.019(4) -0.004(3)
B5 0.060(5) 0.033(4) 0.049(4) 0.000(3) 0.024(4) 0.002(3)
B6 0.049(4) 0.046(4) 0.045(4) 0.009(3) 0.024(4) 0.011(3)
B7 0.065(5) 0.054(5) 0.060(5) 0.030(4) 0.013(4) 0.017(4)
B8 0.074(6) 0.048(5) 0.076(6) 0.028(5) 0.021(5) 0.009(5)
B9 0.082(7) 0.031(4) 0.077(6) 0.005(4) 0.027(5) 0.006(4)
B10 0.067(6) 0.045(5) 0.075(6) 0.004(4) 0.034(5) 0.012(4)
B11 0.046(4) 0.048(5) 0.072(6) 0.013(4) 0.018(4) 0.022(4)
B12 0.078(6) 0.043(5) 0.086(7) 0.024(5) 0.023(5) 0.024(5)
C18 0.190(13) 0.249(14) 0.235(13) 0.069(10) 0.095(9) 0.045(9)
Cl1 0.288(8) 0.348(9) 0.417(10) -0.075(7) 0.154(7) 0.035(7)
Cl2 0.444(11) 0.410(11) 0.434(11) 0.062(9) 0.165(9) 0.071(9)
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 . ?