#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/60/2006030.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_2006030
_publ_section_title
;
The isonido-Metalladicarbaborane,
[1,1,1-H{P(CH~3~)~3~}~2~-6-Cl-1,2,4-IrC~2~B~8~H~9~]
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              416
_journal_page_last               419
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[{(C H3)3 P}2 H Ir C2 B8 H9 Cl]'
_chemical_formula_sum            'C8 H28 B8 Cl Ir P2'
_chemical_formula_weight         500.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.563(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.639(2)
_cell_length_b                   16.346(2)
_cell_length_c                   24.1086(14)
_cell_measurement_temperature    295(2)
_cell_volume                     3798.6(8)
_exptl_crystal_density_diffrn    1.750
_refine_ls_R_factor_obs          0.062
_refine_ls_wR_factor_obs         0.1102
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2006030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ir1 0.0302(3) -0.0004(2) -0.0028(2) 0.0374(3) -0.0002(2) 0.0340(2)
Cl 0.053(2) 0.009(2) -0.025(2) 0.060(2) -0.001(2) 0.059(2)
P1 0.033(2) -0.007(2) 0.003(2) 0.067(2) 0.004(2) 0.049(2)
P2 0.050(2) -0.001(2) -0.015(2) 0.039(2) 0.000(2) 0.060(2)
C2 0.028(7) -0.014(6) 0.000(6) 0.047(7) -0.011(6) 0.047(7)
B3 0.040(8) 0.001(7) 0.003(6) 0.055(9) 0.010(6) 0.024(6)
C4 0.035(7) -0.009(6) 0.000(6) 0.042(7) -0.011(6) 0.048(7)
B5 0.041(9) -0.004(7) 0.005(7) 0.041(8) 0.004(6) 0.039(8)
B6 0.041(9) -0.003(8) 0.000(7) 0.063(10) 0.011(7) 0.032(8)
B7 0.044(9) 0.003(8) -0.007(7) 0.066(10) -0.011(7) 0.033(8)
B8 0.051(10) -0.009(7) 0.003(8) 0.034(8) -0.015(7) 0.060(10)
B9 0.059(11) 0.005(9) 0.007(8) 0.065(11) -0.015(8) 0.045(9)
B10 0.067(12) -0.014(9) 0.000(9) 0.063(10) 0.005(8) 0.041(9)
B11 0.047(9) -0.006(7) 0.000(8) 0.042(8) 0.010(7) 0.050(9)
C11 0.061(10) -0.020(11) 0.023(7) 0.161(17) -0.013(9) 0.030(7)
C12 0.037(9) 0.014(9) 0.018(8) 0.111(14) 0.009(10) 0.089(12)
C13 0.055(11) -0.054(11) 0.011(11) 0.123(16) 0.021(13) 0.150(18)
C21 0.102(14) 0.024(9) -0.050(12) 0.049(9) -0.023(9) 0.112(13)
C22 0.096(14) -0.012(10) -0.015(12) 0.076(11) 0.067(11) 0.122(15)
C23 0.055(9) 0.012(7) -0.020(7) 0.055(8) 0.004(7) 0.063(9)
Ir1' 0.0275(3) -0.0023(2) -0.0020(2) 0.0451(3) 0.0094(2) 0.0361(3)
Cl' 0.068(3) -0.027(2) -0.018(3) 0.068(3) 0.035(3) 0.134(4)
P1' 0.034(2) -0.008(2) -0.009(2) 0.066(2) 0.015(2) 0.052(2)
P2' 0.044(2) 0.003(2) -0.007(2) 0.049(2) 0.011(2) 0.042(2)
C2' 0.030(7) -0.008(6) 0.007(6) 0.055(8) -0.005(7) 0.059(8)
B3' 0.047(9) 0.000(7) -0.016(8) 0.037(8) 0.009(7) 0.063(10)
C4' 0.051(8) 0.011(6) 0.012(6) 0.042(7) 0.004(6) 0.040(7)
B5' 0.044(9) 0.016(8) -0.011(8) 0.052(9) -0.003(8) 0.057(10)
B6' 0.029(8) -0.013(7) -0.012(8) 0.058(10) 0.019(9) 0.078(12)
B7' 0.033(8) 0.005(7) -0.008(7) 0.046(8) 0.013(7) 0.050(9)
B8' 0.048(10) 0.015(9) -0.008(9) 0.060(11) -0.015(9) 0.080(13)
B9' 0.045(10) -0.007(9) -0.005(8) 0.068(11) -0.008(9) 0.057(10)
B10' 0.035(9) -0.003(7) -0.007(8) 0.050(9) -0.006(8) 0.075(11)
B11' 0.057(11) 0.023(9) -0.014(8) 0.069(11) 0.009(8) 0.047(9)
C11' 0.037(7) 0.002(7) 0.001(7) 0.070(9) 0.016(7) 0.062(9)
C12' 0.045(9) -0.020(9) -0.018(9) 0.097(12) 0.008(10) 0.094(12)
C13' 0.060(9) -0.007(9) -0.012(7) 0.096(12) 0.003(7) 0.034(7)
C21' 0.072(11) -0.024(8) -0.042(10) 0.052(9) 0.032(9) 0.109(13)
C22' 0.065(10) 0.007(8) -0.019(7) 0.058(9) 0.028(7) 0.054(8)
C23' 0.101(15) 0.042(12) 0.006(11) 0.100(13) -0.005(10) 0.076(11)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ir1 1 0.48679(5) 0.28184(3) 0.14577(2) 0.03391(14)
Cl 1 0.2767(4) 0.4165(2) 0.05377(14) 0.0575(9)
P1 1 0.2907(4) 0.2802(2) 0.20071(14) 0.0500(9)
P2 1 0.5993(4) 0.1691(2) 0.18216(15) 0.0498(9)
C2 1 0.6083(12) 0.3738(7) 0.1903(5) 0.041(3)
B3 1 0.5250(15) 0.2982(9) 0.0628(5) 0.040(3)
C4 1 0.7363(12) 0.3702(7) 0.1552(5) 0.042(3)
B5 1 0.4827(15) 0.4240(8) 0.1574(5) 0.040(3)
B6 1 0.4442(15) 0.3901(9) 0.0851(5) 0.045(4)
B7 1 0.6931(16) 0.3139(10) 0.0952(6) 0.048(4)
B8 1 0.6581(16) 0.4644(8) 0.1598(6) 0.048(4)
B9 1 0.6009(18) 0.3933(10) 0.0491(6) 0.056(4)
B10 1 0.7309(19) 0.4259(10) 0.0972(6) 0.057(4)
B11 1 0.5647(16) 0.4729(8) 0.0973(6) 0.046(4)
C11 1 0.3141(15) 0.3143(11) 0.2719(5) 0.084(6)
H11A 1 0.3639(15) 0.3651(11) 0.2723(5) 0.126
H11B 1 0.3658(15) 0.2739(11) 0.2923(5) 0.126
H11C 1 0.2251(15) 0.3218(11) 0.2886(5) 0.126
C12 1 0.1492(14) 0.3435(10) 0.1773(6) 0.079(5)
H12A 1 0.1815(14) 0.3985(10) 0.1721(6) 0.118
H12B 1 0.0771(14) 0.3431(10) 0.2045(6) 0.118
H12C 1 0.1134(14) 0.3227(10) 0.1427(6) 0.118
C13 1 0.1984(17) 0.1870(11) 0.2060(8) 0.109(7)
H13A 1 0.2602(17) 0.1446(11) 0.2184(8) 0.164
H13B 1 0.1604(17) 0.1727(11) 0.1703(8) 0.164
H13C 1 0.1245(17) 0.1932(11) 0.2321(8) 0.164
C21 1 0.6224(17) 0.0915(8) 0.1305(6) 0.088(6)
H21A 1 0.6579(17) 0.1158(8) 0.0973(6) 0.132
H21B 1 0.5349(17) 0.0658(8) 0.1225(6) 0.132
H21C 1 0.6869(17) 0.0512(8) 0.1440(6) 0.132
C22 1 0.5327(18) 0.1092(9) 0.2394(6) 0.098(6)
H22A 1 0.5154(18) 0.1445(9) 0.2704(6) 0.147
H22B 1 0.5997(18) 0.0684(9) 0.2499(6) 0.147
H22C 1 0.4479(18) 0.0830(9) 0.2281(6) 0.147
C23 1 0.7762(13) 0.1866(8) 0.2063(6) 0.058(4)
H23A 1 0.7764(13) 0.2278(8) 0.2347(6) 0.086
H23B 1 0.8319(13) 0.2047(8) 0.1758(6) 0.086
H23C 1 0.8138(13) 0.1367(8) 0.2210(6) 0.086
Ir1' 1 1.06462(5) 0.69864(3) 0.60598(2) 0.03625(14)
Cl' 1 0.9728(4) 0.4806(2) 0.6369(2) 0.0901(14)
P1' 1 0.8672(4) 0.6959(2) 0.55031(14) 0.0507(9)
P2' 1 1.0870(4) 0.8394(2) 0.60051(13) 0.0451(8)
C2' 1 1.2240(13) 0.6790(8) 0.5447(5) 0.048(3)
B3' 1 1.1260(16) 0.6362(9) 0.6776(6) 0.049(4)
C4' 1 1.3460(13) 0.6829(7) 0.5839(5) 0.044(3)
B5' 1 1.1442(16) 0.5908(9) 0.5528(6) 0.051(4)
B6' 1 1.1029(15) 0.5626(10) 0.6261(7) 0.055(4)
B7' 1 1.2870(15) 0.6787(9) 0.6523(6) 0.043(4)
B8' 1 1.3321(18) 0.5936(10) 0.5474(7) 0.063(5)
B9' 1 1.2611(17) 0.5646(10) 0.6645(7) 0.057(4)
B10' 1 1.3887(16) 0.5992(9) 0.6173(7) 0.053(4)
B11' 1 1.2610(18) 0.5268(10) 0.5948(6) 0.058(5)
C11' 1 0.7348(13) 0.7700(8) 0.5673(5) 0.056(4)
H11D 1 0.7744(13) 0.8239(8) 0.5674(5) 0.084
H11E 1 0.6984(13) 0.7580(8) 0.6033(5) 0.084
H11F 1 0.6614(13) 0.7674(8) 0.5402(5) 0.084
C12' 1 0.7698(14) 0.6038(9) 0.5527(6) 0.079(5)
H12D 1 0.8290(14) 0.5583(9) 0.5443(6) 0.118
H12E 1 0.6954(14) 0.6063(9) 0.5260(6) 0.118
H12F 1 0.7323(14) 0.5969(9) 0.5892(6) 0.118
C13' 1 0.8946(15) 0.7100(8) 0.4764(5) 0.063(4)
H13D 1 0.9468(15) 0.7592(8) 0.4704(5) 0.095
H13E 1 0.8065(15) 0.7142(8) 0.4576(5) 0.095
H13F 1 0.9449(15) 0.6641(8) 0.4620(5) 0.095
C21' 1 1.2608(15) 0.8751(8) 0.6158(6) 0.078(5)
H21D 1 1.2930(15) 0.8510(8) 0.6499(6) 0.117
H21E 1 1.2603(15) 0.9336(8) 0.6194(6) 0.117
H21F 1 1.3215(15) 0.8596(8) 0.5863(6) 0.117
C22' 1 1.0500(14) 0.8927(8) 0.5357(5) 0.059(4)
H22D 1 0.9583(14) 0.8788(8) 0.5229(5) 0.089
H22E 1 1.1163(14) 0.8766(8) 0.5083(5) 0.089
H22F 1 1.0558(14) 0.9507(8) 0.5416(5) 0.089
C23' 1 0.9853(17) 0.8986(10) 0.6510(6) 0.092(6)
H23D 1 0.8888(17) 0.8850(10) 0.6470(6) 0.139
H23E 1 0.9979(17) 0.9560(10) 0.6443(6) 0.139
H23F 1 1.0163(17) 0.8856(10) 0.6879(6) 0.139
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ir1 B3 . 2.054(12)
Ir1 C2 . 2.183(11)
Ir1 P2 . 2.308(3)
Ir1 P1 . 2.319(3)
Ir1 B6 . 2.330(14)
Ir1 B5 . 2.341(14)
Ir1 B7 . 2.40(2)
Cl B6 . 1.827(15)
P1 C13 . 1.770(15)
P1 C12 . 1.798(14)
P1 C11 . 1.816(13)
P2 C21 . 1.793(13)
P2 C22 . 1.813(14)
P2 C23 . 1.820(13)
C2 C4 . 1.50(2)
C2 B5 . 1.66(2)
C2 B8 . 1.72(2)
B3 B9 . 1.75(2)
B3 B6 . 1.78(2)
B3 B7 . 1.81(2)
C4 B10 . 1.67(2)
C4 B8 . 1.72(2)
C4 B7 . 1.76(2)
B5 B8 . 1.82(2)
B5 B11 . 1.84(2)
B5 B6 . 1.86(2)
B6 B9 . 1.75(2)
B6 B11 . 1.81(2)
B7 B10 . 1.87(2)
B7 B9 . 1.92(2)
B8 B11 . 1.75(2)
B8 B10 . 1.78(2)
B9 B10 . 1.78(2)
B9 B11 . 1.78(2)
B10 B11 . 1.78(2)
Ir1' B3' . 2.086(14)
Ir1' C2' . 2.165(12)
Ir1' B6' . 2.31(2)
Ir1' B5' . 2.315(15)
Ir1' P2' . 2.316(3)
Ir1' P1' . 2.318(3)
Ir1' B7' . 2.429(14)
Cl' B6' . 1.856(15)
P1' C12' . 1.776(14)
P1' C11' . 1.809(13)
P1' C13' . 1.819(11)
P2' C21' . 1.809(13)
P2' C22' . 1.822(11)
P2' C23' . 1.844(14)
C2' C4' . 1.50(2)
C2' B5' . 1.65(2)
C2' B8' . 1.74(2)
B3' B6' . 1.74(2)
B3' B9' . 1.78(2)
B3' B7' . 1.81(2)
C4' B10' . 1.64(2)
C4' B8' . 1.71(2)
C4' B7' . 1.75(2)
B5' B8' . 1.82(2)
B5' B11' . 1.83(2)
B5' B6' . 1.87(2)
B6' B9' . 1.78(2)
B6' B11' . 1.81(2)
B7' B10' . 1.84(2)
B7' B9' . 1.91(2)
B8' B11' . 1.73(2)
B8' B10' . 1.77(2)
B9' B10' . 1.78(2)
B9' B11' . 1.79(2)
B10' B11' . 1.79(2)