#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180108 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100650.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_7100650
loop_
_publ_author_name
'Guo-Xin Jin'
'Chun-Xia Ren'
'Jian-Qiang Wang'
'Lin-Hong Weng'
_publ_section_title
;
Pophyrin-carborane organometallic assemblies based on
1, 2-dicarba-closo-dodecaborane (12) ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512416f
_journal_year                    2006
_chemical_formula_sum            'C96 H132 B40 Ir4 N8 O2 S8 Zn'
_chemical_formula_weight         2953.15
_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                 104.947(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.785(6)
_cell_length_b                   27.191(13)
_cell_length_c                   20.552(10)
_cell_measurement_temperature    293(2)
_cell_volume                     7443(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.318
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100650
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_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 0.21813(5) 0.25729(3) 0.16774(3) 0.0464(2) Uani 1 1 d . . .
Ir2 Ir 0.81374(5) 0.25748(3) 0.82243(3) 0.0473(2) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.0000 0.5000 0.0513(8) Uani 1 2 d S . .
S1 S 0.1495(4) 0.29461(18) 0.2494(2) 0.0575(12) Uani 1 1 d . . .
S2 S 0.3698(4) 0.30014(17) 0.2092(2) 0.0577(12) Uani 1 1 d . . .
S3 S 0.6678(4) 0.30552(19) 0.7819(2) 0.0623(13) Uani 1 1 d . . .
S4 S 0.8872(4) 0.29263(17) 0.7421(2) 0.0553(12) Uani 1 1 d . . .
N1 N 0.2743(11) 0.1996(5) 0.2382(7) 0.048(4) Uani 1 1 d . . .
N2 N 0.5066(10) 0.0752(4) 0.4971(7) 0.046(3) Uani 1 1 d . . .
N3 N 0.6012(10) 0.0003(4) 0.5926(6) 0.038(3) Uani 1 1 d . . .
N4 N 0.7525(11) 0.2024(5) 0.7491(7) 0.051(4) Uani 1 1 d . . .
B3 B 0.287(2) 0.3819(8) 0.2704(14) 0.078(8) Uani 1 1 d . . .
H3 H 0.2521 0.3968 0.2201 0.094 Uiso 1 1 calc R . .
B4 B 0.233(3) 0.3830(9) 0.3391(14) 0.098(10) Uani 1 1 d . . .
H4 H 0.1587 0.4000 0.3335 0.118 Uiso 1 1 calc R . .
B5 B 0.272(2) 0.3294(9) 0.3882(11) 0.075(7) Uani 1 1 d . . .
H5 H 0.2239 0.3100 0.4146 0.090 Uiso 1 1 calc R . .
B6 B 0.3506(16) 0.2972(10) 0.3514(10) 0.061(6) Uani 1 1 d . . .
H6 H 0.3561 0.2569 0.3531 0.073 Uiso 1 1 calc R . .
B7 B 0.415(2) 0.3853(9) 0.3055(12) 0.087(9) Uani 1 1 d . . .
H7 H 0.4639 0.4034 0.2779 0.104 Uiso 1 1 calc R . .
B8 B 0.334(2) 0.4191(12) 0.3433(16) 0.096(9) Uani 1 1 d U . .
H8 H 0.3282 0.4594 0.3414 0.115 Uiso 1 1 calc R . .
B9 B 0.326(2) 0.3849(11) 0.4161(16) 0.097(9) Uani 1 1 d U . .
H9 H 0.3149 0.4028 0.4616 0.117 Uiso 1 1 calc R . .
B10 B 0.397(2) 0.3336(10) 0.4226(13) 0.085(8) Uani 1 1 d . . .
H10 H 0.4324 0.3179 0.4724 0.102 Uiso 1 1 calc R . .
B11 B 0.455(2) 0.3331(9) 0.3542(13) 0.076(7) Uani 1 1 d U . .
H11 H 0.5292 0.3169 0.3581 0.091 Uiso 1 1 calc R . .
B12 B 0.440(2) 0.3878(10) 0.3938(15) 0.091(9) Uani 1 1 d U . .
H12 H 0.5053 0.4080 0.4242 0.110 Uiso 1 1 calc R . .
B13 B 0.6865(17) 0.3018(9) 0.6410(11) 0.064(6) Uani 1 1 d U . .
H13 H 0.6732 0.2619 0.6366 0.077 Uiso 1 1 calc R . .
B14 B 0.591(2) 0.3469(10) 0.6408(14) 0.084(8) Uani 1 1 d U . .
H14 H 0.5130 0.3350 0.6355 0.101 Uiso 1 1 calc R . .
B15 B 0.639(2) 0.3953(10) 0.6913(16) 0.094(9) Uani 1 1 d U . .
H15 H 0.5930 0.4149 0.7193 0.112 Uiso 1 1 calc R . .
B16 B 0.763(2) 0.3853(10) 0.7237(15) 0.088(8) Uani 1 1 d U . .
H16 H 0.8005 0.3983 0.7747 0.106 Uiso 1 1 calc R . .
B17 B 0.776(2) 0.3337(10) 0.6054(13) 0.080(8) Uani 1 1 d U . .
H17 H 0.8201 0.3127 0.5776 0.097 Uiso 1 1 calc R . .
B18 B 0.649(2) 0.3456(10) 0.5718(15) 0.087(8) Uani 1 1 d U . .
H18 H 0.6103 0.3330 0.5210 0.104 Uiso 1 1 calc R . .
B19 B 0.620(3) 0.4014(13) 0.6047(19) 0.118(12) Uani 1 1 d U . .
H19 H 0.5607 0.4251 0.5748 0.142 Uiso 1 1 calc R . .
B20 B 0.730(2) 0.4271(13) 0.6581(17) 0.111(11) Uani 1 1 d U . .
H20 H 0.7452 0.4668 0.6646 0.134 Uiso 1 1 calc R . .
B21 B 0.826(2) 0.3848(10) 0.6580(15) 0.092(9) Uani 1 1 d U . .
H21 H 0.9041 0.3967 0.6646 0.110 Uiso 1 1 calc R . .
B22 B 0.735(2) 0.3957(11) 0.5833(17) 0.105(10) Uani 1 1 d U . .
H22 H 0.7528 0.4154 0.5409 0.126 Uiso 1 1 calc R . .
C1 C 0.2499(15) 0.3295(7) 0.3033(9) 0.062(5) Uani 1 1 d . . .
C2 C 0.3564(16) 0.3308(7) 0.2841(10) 0.066(6) Uani 1 1 d . . .
C3 C 0.6839(15) 0.3381(8) 0.7107(9) 0.068(6) Uani 1 1 d . . .
C4 C 0.7919(14) 0.3310(6) 0.6919(9) 0.057(5) Uani 1 1 d . . .
C5 C 0.2163(14) 0.1777(6) 0.2713(9) 0.055(5) Uani 1 1 d . . .
H5A H 0.1492 0.1870 0.2621 0.066 Uiso 1 1 calc R . .
C6 C 0.2507(13) 0.1416(6) 0.3190(9) 0.055(5) Uani 1 1 d . . .
H6A H 0.2072 0.1275 0.3415 0.066 Uiso 1 1 calc R . .
C7 C 0.3477(13) 0.1267(5) 0.3330(8) 0.042(4) Uani 1 1 d . . .
C8 C 0.4093(14) 0.1479(6) 0.2979(8) 0.053(5) Uani 1 1 d . . .
H8A H 0.4758 0.1380 0.3053 0.064 Uiso 1 1 calc R . .
C9 C 0.3705(14) 0.1842(6) 0.2513(9) 0.057(5) Uani 1 1 d . . .
H9A H 0.4126 0.1987 0.2279 0.069 Uiso 1 1 calc R . .
C10 C 0.3906(12) 0.0888(5) 0.3854(8) 0.036(4) Uani 1 1 d . . .
C11 C 0.4557(12) 0.1054(6) 0.4463(8) 0.045(4) Uani 1 1 d . . .
C12 C 0.4814(13) 0.1556(6) 0.4639(9) 0.054(5) Uani 1 1 d . . .
H12A H 0.4574 0.1830 0.4376 0.064 Uiso 1 1 calc R . .
C13 C 0.5450(14) 0.1561(5) 0.5241(8) 0.051(5) Uani 1 1 d . . .
H13A H 0.5741 0.1837 0.5479 0.061 Uiso 1 1 calc R . .
C14 C 0.5611(12) 0.1055(6) 0.5461(8) 0.041(4) Uani 1 1 d . . .
C15 C 0.6221(12) 0.0898(6) 0.6074(8) 0.046(4) Uani 1 1 d . . .
C16 C 0.6409(13) 0.0398(6) 0.6284(8) 0.049(5) Uani 1 1 d . . .
C17 C 0.7054(14) 0.0258(6) 0.6926(9) 0.063(5) Uani 1 1 d . . .
H17A H 0.7426 0.0466 0.7257 0.075 Uiso 1 1 calc R . .
C18 C 0.7008(13) -0.0227(7) 0.6949(8) 0.059(5) Uani 1 1 d . . .
H18A H 0.7345 -0.0426 0.7303 0.071 Uiso 1 1 calc R . .
C19 C 0.6341(13) -0.0392(6) 0.6326(8) 0.052(5) Uani 1 1 d . . .
C20 C 0.8088(14) 0.1780(5) 0.7170(8) 0.050(5) Uani 1 1 d . . .
H20A H 0.8763 0.1863 0.7249 0.060 Uiso 1 1 calc R . .
C21 C 0.7702(14) 0.1401(6) 0.6714(9) 0.057(5) Uani 1 1 d . . .
H21A H 0.8121 0.1225 0.6509 0.069 Uiso 1 1 calc R . .
C22 C 0.6697(12) 0.1295(6) 0.6575(8) 0.042(4) Uani 1 1 d . . .
C23 C 0.6108(14) 0.1551(6) 0.6911(9) 0.056(5) Uani 1 1 d . . .
H23A H 0.5423 0.1489 0.6828 0.067 Uiso 1 1 calc R . .
C24 C 0.6575(14) 0.1907(6) 0.7377(9) 0.055(5) Uani 1 1 d . . .
H24A H 0.6190 0.2069 0.7621 0.065 Uiso 1 1 calc R . .
C25 C 0.2326(15) 0.2619(8) 0.0644(9) 0.065(5) Uani 1 1 d . . .
C26 C 0.2067(15) 0.2130(6) 0.0754(9) 0.055(5) Uani 1 1 d . . .
C27 C 0.1085(15) 0.2148(7) 0.0920(10) 0.063(6) Uani 1 1 d . . .
C28 C 0.0748(14) 0.2654(7) 0.0901(8) 0.053(5) Uani 1 1 d . . .
C29 C 0.1541(15) 0.2966(6) 0.0751(7) 0.059(6) Uani 1 1 d . . .
C30 C 0.3217(17) 0.2777(8) 0.0418(10) 0.084(7) Uani 1 1 d . . .
H30A H 0.3790 0.2586 0.0646 0.125 Uiso 1 1 calc R . .
H30B H 0.3346 0.3119 0.0521 0.125 Uiso 1 1 calc R . .
H30C H 0.3091 0.2728 -0.0059 0.125 Uiso 1 1 calc R . .
C31 C 0.2597(18) 0.1677(8) 0.0690(11) 0.086(7) Uani 1 1 d . . .
H31A H 0.3247 0.1754 0.0629 0.129 Uiso 1 1 calc R . .
H31B H 0.2221 0.1494 0.0309 0.129 Uiso 1 1 calc R . .
H31C H 0.2674 0.1483 0.1091 0.129 Uiso 1 1 calc R . .
C32 C 0.0529(16) 0.1717(7) 0.1019(11) 0.079(7) Uani 1 1 d . . .
H32A H 0.0166 0.1786 0.1349 0.118 Uiso 1 1 calc R . .
H32B H 0.0985 0.1449 0.1172 0.118 Uiso 1 1 calc R . .
H32C H 0.0065 0.1628 0.0601 0.118 Uiso 1 1 calc R . .
C33 C -0.0201(14) 0.2834(8) 0.1004(9) 0.070(6) Uani 1 1 d . . .
H33A H -0.0744 0.2735 0.0632 0.105 Uiso 1 1 calc R . .
H33B H -0.0183 0.3187 0.1034 0.105 Uiso 1 1 calc R . .
H33C H -0.0300 0.2699 0.1414 0.105 Uiso 1 1 calc R . .
C34 C 0.1512(18) 0.3506(7) 0.0650(11) 0.091(8) Uani 1 1 d . . .
H34A H 0.0864 0.3600 0.0377 0.137 Uiso 1 1 calc R . .
H34B H 0.2019 0.3600 0.0429 0.137 Uiso 1 1 calc R . .
H34C H 0.1636 0.3667 0.1079 0.137 Uiso 1 1 calc R . .
C35 C 0.8261(15) 0.2108(7) 0.9107(9) 0.058(5) Uani 1 1 d . . .
C36 C 0.9223(14) 0.2140(7) 0.8974(9) 0.057(5) Uani 1 1 d . . .
C37 C 0.9543(14) 0.2654(7) 0.8997(8) 0.059(5) Uani 1 1 d . . .
C38 C 0.8740(18) 0.2932(7) 0.9166(9) 0.066(6) Uani 1 1 d . . .
C39 C 0.7967(16) 0.2595(8) 0.9258(8) 0.062(5) Uani 1 1 d . . .
C40 C 0.7721(18) 0.1635(7) 0.9153(12) 0.091(7) Uani 1 1 d . . .
H40A H 0.7794 0.1416 0.8801 0.136 Uiso 1 1 calc R . .
H40B H 0.7021 0.1701 0.9103 0.136 Uiso 1 1 calc R . .
H40C H 0.8002 0.1485 0.9583 0.136 Uiso 1 1 calc R . .
C41 C 0.9827(16) 0.1708(7) 0.8846(10) 0.080(7) Uani 1 1 d . . .
H41A H 1.0220 0.1581 0.9268 0.120 Uiso 1 1 calc R . .
H41B H 1.0265 0.1811 0.8577 0.120 Uiso 1 1 calc R . .
H41C H 0.9383 0.1457 0.8613 0.120 Uiso 1 1 calc R . .
C42 C 1.0520(13) 0.2850(7) 0.8915(10) 0.073(6) Uani 1 1 d . . .
H42A H 1.0732 0.2658 0.8585 0.110 Uiso 1 1 calc R . .
H42B H 1.1018 0.2831 0.9338 0.110 Uiso 1 1 calc R . .
H42C H 1.0436 0.3186 0.8770 0.110 Uiso 1 1 calc R . .
C43 C 0.8752(19) 0.3475(7) 0.9303(10) 0.090(7) Uani 1 1 d . . .
H43A H 0.8083 0.3603 0.9151 0.134 Uiso 1 1 calc R . .
H43B H 0.9181 0.3636 0.9069 0.134 Uiso 1 1 calc R . .
H43C H 0.8999 0.3532 0.9778 0.134 Uiso 1 1 calc R . .
C44 C 0.7037(18) 0.2732(11) 0.9481(10) 0.106(9) Uani 1 1 d . . .
H44A H 0.6607 0.2449 0.9444 0.158 Uiso 1 1 calc R . .
H44B H 0.6685 0.2991 0.9200 0.158 Uiso 1 1 calc R . .
H44C H 0.7229 0.2841 0.9941 0.158 Uiso 1 1 calc R . .
O1 O 0.6357(13) -0.0056(6) 0.4439(9) 0.112(6) Uiso 1 1 d D . .
C48 C 0.637(3) -0.0370(10) 0.3868(15) 0.219(19) Uiso 1 1 d D . .
H48 H 0.6147 -0.0694 0.3807 0.262 Uiso 1 1 calc R . .
C45 C 0.693(3) 0.0387(9) 0.4373(17) 0.209(18) Uiso 1 1 d D . .
H45 H 0.7296 0.0586 0.4717 0.250 Uiso 1 1 calc R . .
C46 C 0.678(4) 0.0451(14) 0.362(2) 0.34(3) Uiso 1 1 d D . .
H46 H 0.6696 0.0739 0.3368 0.411 Uiso 1 1 calc R . .
C47 C 0.683(4) -0.0076(18) 0.3390(17) 0.34(4) Uiso 1 1 d D . .
H47 H 0.7071 -0.0193 0.3038 0.408 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
Ir1 N1 2.140(13) . ?
Ir1 C29 2.164(14) . ?
Ir1 C25 2.19(2) . ?
Ir1 C27 2.198(17) . ?
Ir1 C28 2.207(17) . ?
Ir1 C26 2.220(16) . ?
Ir1 S2 2.353(5) . ?
Ir1 S1 2.359(5) . ?
Ir2 C38 2.133(18) . ?
Ir2 N4 2.139(13) . ?
Ir2 C37 2.176(15) . ?
Ir2 C35 2.185(19) . ?
Ir2 C39 2.197(17) . ?
Ir2 C36 2.196(16) . ?
Ir2 S4 2.351(5) . ?
Ir2 S3 2.362(5) . ?
Zn1 N2 2.047(11) 3_656 ?
Zn1 N2 2.047(11) . ?
Zn1 N3 2.049(11) 3_656 ?
Zn1 N3 2.049(11) . ?
Zn1 O1 2.443(18) . ?
Zn1 O1 2.443(18) 3_656 ?
S1 C1 1.803(17) . ?
S2 C2 1.80(2) . ?
S3 C3 1.77(2) . ?
S4 C4 1.782(18) . ?
N1 C5 1.32(2) . ?
N1 C9 1.35(2) . ?
N2 C14 1.366(18) . ?
N2 C11 1.373(19) . ?
N3 C16 1.338(18) . ?
N3 C19 1.356(19) . ?
N4 C24 1.31(2) . ?
N4 C20 1.32(2) . ?
B3 C2 1.67(3) . ?
B3 C1 1.71(3) . ?
B3 B7 1.73(4) . ?
B3 B4 1.76(4) . ?
B3 B8 1.78(4) . ?
B4 C1 1.68(3) . ?
B4 B8 1.69(4) . ?
B4 B9 1.76(4) . ?
B4 B5 1.78(4) . ?
B5 B10 1.68(4) . ?
B5 C1 1.69(3) . ?
B5 B6 1.71(4) . ?
B5 B9 1.71(4) . ?
B6 C2 1.68(3) . ?
B6 C1 1.72(3) . ?
B6 B11 1.73(3) . ?
B6 B10 1.75(3) . ?
B7 C2 1.69(3) . ?
B7 B11 1.74(3) . ?
B7 B12 1.76(4) . ?
B7 B8 1.77(4) . ?
B8 B12 1.77(4) . ?
B8 B9 1.79(4) . ?
B9 B10 1.69(4) . ?
B9 B12 1.75(4) . ?
B10 B12 1.75(4) . ?
B10 B11 1.79(4) . ?
B11 C2 1.71(3) . ?
B11 B12 1.73(4) . ?
B13 C4 1.75(3) . ?
B13 C3 1.75(3) . ?
B13 B14 1.80(3) . ?
B13 B17 1.81(4) . ?
B13 B18 1.82(3) . ?
B14 C3 1.68(3) . ?
B14 B15 1.70(4) . ?
B14 B19 1.75(4) . ?
B14 B18 1.80(4) . ?
B15 C3 1.68(3) . ?
B15 B16 1.69(4) . ?
B15 B19 1.74(4) . ?
B15 B20 1.80(5) . ?
B16 C3 1.66(4) . ?
B16 C4 1.70(3) . ?
B16 B20 1.73(4) . ?
B16 B21 1.78(4) . ?
B17 B18 1.73(4) . ?
B17 C4 1.74(3) . ?
B17 B21 1.79(4) . ?
B17 B22 1.79(4) . ?
B18 B19 1.75(4) . ?
B18 B22 1.78(4) . ?
B19 B22 1.76(5) . ?
B19 B20 1.77(5) . ?
B20 B21 1.75(4) . ?
B20 B22 1.78(5) . ?
B21 C4 1.74(3) . ?
B21 B22 1.74(4) . ?
C1 C2 1.61(3) . ?
C3 C4 1.64(3) . ?
C5 C6 1.38(2) . ?
C6 C7 1.36(2) . ?
C7 C8 1.38(2) . ?
C7 C10 1.50(2) . ?
C8 C9 1.38(2) . ?
C10 C11 1.41(2) . ?
C10 C19 1.42(2) 3_656 ?
C11 C12 1.43(2) . ?
C12 C13 1.32(2) . ?
C13 C14 1.45(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.43(2) . ?
C15 C22 1.52(2) . ?
C16 C17 1.44(2) . ?
C17 C18 1.32(2) . ?
C18 C19 1.44(2) . ?
C19 C10 1.42(2) 3_656 ?
C20 C21 1.40(2) . ?
C21 C22 1.37(2) . ?
C22 C23 1.38(2) . ?
C23 C24 1.40(2) . ?
C25 C26 1.41(3) . ?
C25 C30 1.48(3) . ?
C25 C29 1.49(3) . ?
C26 C31 1.45(2) . ?
C26 C27 1.48(3) . ?
C27 C32 1.44(3) . ?
C27 C28 1.45(3) . ?
C28 C33 1.46(2) . ?
C28 C29 1.48(3) . ?
C29 C34 1.48(2) . ?
C35 C36 1.42(3) . ?
C35 C39 1.44(3) . ?
C35 C40 1.50(3) . ?
C36 C37 1.46(2) . ?
C36 C41 1.50(3) . ?
C37 C38 1.45(3) . ?
C37 C42 1.50(3) . ?
C38 C39 1.45(3) . ?
C38 C43 1.50(3) . ?
C39 C44 1.52(3) . ?
O1 C48 1.455(10) . ?
O1 C45 1.464(10) . ?
C48 C47 1.520(10) . ?
C45 C46 1.516(10) . ?
C46 C47 1.517(10) . ?
