#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062049.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_4062049
loop_
_publ_author_name
'Du, Shaowu'
'Kautz, Jason A.'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
Synthesis and Structure of the Novel Eleven-Vertex Dianion
[1,1,1-(CO)₃-2-Ph-closo-1,2-ReCB₉H₉]²⁻ and its Reactivity
Towards Cationic Transition-Metal Fragments
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C38.5 H43 B9 Cl5 O3 P2 Pt Re'
_chemical_formula_weight         1271.50
_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                91.997(8)
_cell_angle_beta                 95.733(6)
_cell_angle_gamma                112.855(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8398(8)
_cell_length_b                   11.6998(10)
_cell_length_c                   20.2391(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2345.8(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.800
_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_original_formula_sum        'C38.50 H43 B9 Cl5 O3 P2 Pt Re'
_cod_database_code               4062049
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 1.17535(3) 1.37671(3) 0.208362(17) 0.01815(10) Uani 1 d . . .
C1 C 1.0589(9) 1.1794(7) 0.2238(4) 0.022(2) Uani 1 d . . .
B2 B 1.0171(10) 1.2494(8) 0.2814(5) 0.022(2) Uani 1 d . . .
H2 H 0.9103 1.2418 0.2766 0.026 Uiso 1 calc R . .
B3 B 1.1456(11) 1.3977(9) 0.3308(5) 0.022(2) Uani 1 d . . .
H3 H 1.1053 1.4629 0.3533 0.026 Uiso 1 calc R . .
B4 B 1.3046(12) 1.4642(11) 0.3059(6) 0.029(2) Uani 1 d . . .
H4 H 1.369(9) 1.561(9) 0.312(5) 0.034 Uiso 1 d . . .
B5 B 1.3413(12) 1.3377(9) 0.2882(6) 0.029(2) Uani 1 d . . .
H5 H 1.4478 1.3592 0.2789 0.035 Uiso 1 calc R . .
B6 B 1.2123(10) 1.1934(9) 0.2420(5) 0.023(2) Uani 1 d . . .
H6 H 1.2525 1.1427 0.2078 0.027 Uiso 1 calc R . .
B7 B 1.0803(10) 1.1282(9) 0.2967(5) 0.023(2) Uani 1 d . . .
H7 H 1.0245 1.0292 0.3074 0.027 Uiso 1 calc R . .
B8 B 1.1144(11) 1.2471(10) 0.3586(6) 0.028(2) Uani 1 d . . .
H8 H 1.0642 1.2207 0.4047 0.034 Uiso 1 calc R . .
B9 B 1.2816(11) 1.3585(10) 0.3667(5) 0.028(2) Uani 1 d . . .
H9 H 1.3407 1.3906 0.4172 0.034 Uiso 1 calc R . .
B10 B 1.2488(11) 1.2091(10) 0.3320(6) 0.029(2) Uani 1 d . . .
H10 H 1.3012 1.1546 0.3582 0.034 Uiso 1 calc R . .
C2 C 1.3074(9) 1.5305(9) 0.1794(4) 0.026(2) Uani 1 d . . .
O2 O 1.3878(6) 1.6115(6) 0.1565(3) 0.0330(16) Uani 1 d . . .
C3 C 1.2020(10) 1.3154(8) 0.1207(5) 0.029(2) Uani 1 d . . .
O3 O 1.2204(8) 1.2828(6) 0.0713(3) 0.0423(19) Uani 1 d . . .
C4 C 1.0090(10) 1.3887(8) 0.1682(4) 0.026(2) Uani 1 d . . .
O4 O 0.9077(7) 1.3880(6) 0.1467(3) 0.0347(16) Uani 1 d . . .
Pt Pt 1.20618(3) 1.59638(3) 0.275202(17) 0.01950(10) Uani 1 d . . .
P1 P 1.1138(2) 1.7115(2) 0.22022(11) 0.0204(5) Uani 1 d . . .
C11 C 0.9330(9) 1.6571(8) 0.2254(5) 0.027(2) Uani 1 d . . .
C12 C 0.8610(9) 1.7209(9) 0.1962(5) 0.030(2) Uani 1 d . . .
H12A H 0.9048 1.7898 0.1715 0.036 Uiso 1 calc R . .
C13 C 0.7254(10) 1.6850(9) 0.2025(5) 0.038(3) Uani 1 d . . .
H13A H 0.6757 1.7283 0.1820 0.045 Uiso 1 calc R . .
C14 C 0.6625(10) 1.5846(10) 0.2393(5) 0.037(2) Uani 1 d . . .
H14A H 0.5702 1.5604 0.2452 0.044 Uiso 1 calc R . .
C15 C 0.7354(9) 1.5202(9) 0.2672(5) 0.033(2) Uani 1 d . . .
H15A H 0.6919 1.4495 0.2907 0.039 Uiso 1 calc R . .
C16 C 0.8693(9) 1.5577(8) 0.2612(5) 0.028(2) Uani 1 d . . .
H16A H 0.9191 1.5147 0.2820 0.033 Uiso 1 calc R . .
C21 C 1.1384(9) 1.7317(8) 0.1336(4) 0.023(2) Uani 1 d . . .
C22 C 1.0385(10) 1.6631(9) 0.0827(5) 0.033(2) Uani 1 d . . .
H22A H 0.9533 1.6069 0.0928 0.040 Uiso 1 calc R . .
C23 C 1.0635(12) 1.6770(10) 0.0177(5) 0.048(3) Uani 1 d . . .
H23A H 0.9957 1.6281 -0.0170 0.058 Uiso 1 calc R . .
C24 C 1.1847(14) 1.7604(10) 0.0018(5) 0.058(4) Uani 1 d . . .
H24A H 1.1985 1.7719 -0.0435 0.069 Uiso 1 calc R . .
C25 C 1.2841(14) 1.8258(11) 0.0509(6) 0.063(4) Uani 1 d . . .
H25A H 1.3692 1.8801 0.0397 0.075 Uiso 1 calc R . .
C26 C 1.2634(11) 1.8150(10) 0.1176(5) 0.043(3) Uani 1 d . . .
H26A H 1.3329 1.8631 0.1518 0.052 Uiso 1 calc R . .
C41 C 1.4465(9) 1.8561(8) 0.3600(4) 0.027(2) Uani 1 d . . .
C42 C 1.4973(11) 1.9563(10) 0.4077(5) 0.050(3) Uani 1 d . . .
H42A H 1.4416 1.9674 0.4385 0.060 Uiso 1 calc R . .
C43 C 1.6313(12) 2.0411(12) 0.4100(6) 0.059(4) Uani 1 d . . .
H43A H 1.6668 2.1089 0.4431 0.071 Uiso 1 calc R . .
C44 C 1.7110(11) 2.0274(10) 0.3653(5) 0.044(3) Uani 1 d . . .
H44A H 1.8017 2.0857 0.3672 0.053 Uiso 1 calc R . .
C45 C 1.6603(11) 1.9292(9) 0.3174(5) 0.040(3) Uani 1 d . . .
H45A H 1.7158 1.9208 0.2857 0.048 Uiso 1 calc R . .
C46 C 1.5291(10) 1.8424(9) 0.3150(5) 0.032(2) Uani 1 d . . .
H46A H 1.4957 1.7735 0.2824 0.038 Uiso 1 calc R . .
C51 C 1.2469(10) 1.7042(8) 0.4401(4) 0.026(2) Uani 1 d . . .
C52 C 1.3449(13) 1.6759(12) 0.4769(6) 0.053(3) Uani 1 d . . .
H52A H 1.4256 1.6842 0.4592 0.063 Uiso 1 calc R . .
C53 C 1.3232(15) 1.6350(14) 0.5406(6) 0.075(4) Uani 1 d . . .
H53A H 1.3905 1.6173 0.5667 0.090 Uiso 1 calc R . .
C54 C 1.2054(14) 1.6204(12) 0.5654(6) 0.060(4) Uani 1 d . . .
H54A H 1.1913 1.5913 0.6083 0.072 Uiso 1 calc R . .
C55 C 1.1099(12) 1.6465(10) 0.5303(5) 0.047(3) Uani 1 d . . .
H55A H 1.0289 1.6360 0.5483 0.056 Uiso 1 calc R . .
C56 C 1.1294(11) 1.6894(10) 0.4669(5) 0.040(3) Uani 1 d . . .
H56A H 1.0616 1.7084 0.4421 0.048 Uiso 1 calc R . .
C5 C 0.9617(9) 1.0908(8) 0.1683(4) 0.025(2) Uani 1 d . . .
C6 C 1.0068(11) 1.0308(8) 0.1218(5) 0.036(3) Uani 1 d . . .
H6A H 1.1001 1.0471 0.1238 0.044 Uiso 1 calc R . .
C7 C 0.9136(13) 0.9459(9) 0.0718(5) 0.046(3) Uani 1 d . . .
H7A H 0.9447 0.9047 0.0402 0.055 Uiso 1 calc R . .
C8 C 0.7792(13) 0.9215(9) 0.0679(6) 0.046(3) Uani 1 d . . .
H8A H 0.7173 0.8649 0.0336 0.056 Uiso 1 calc R . .
C9 C 0.7345(11) 0.9801(9) 0.1143(6) 0.046(3) Uani 1 d . . .
H9A H 0.6410 0.9630 0.1124 0.055 Uiso 1 calc R . .
C10 C 0.8249(10) 1.0638(9) 0.1637(5) 0.036(2) Uani 1 d . . .
H10A H 0.7924 1.1038 0.1953 0.044 Uiso 1 calc R . .
P2 P 1.2715(2) 1.7511(2) 0.35682(11) 0.0229(5) Uani 1 d . . .
C31 C 1.1795(9) 1.8671(8) 0.2631(4) 0.025(2) Uani 1 d . . .
H31A H 1.2717 1.9160 0.2526 0.030 Uiso 1 calc R . .
H31B H 1.1211 1.9114 0.2489 0.030 Uiso 1 calc R . .
C32 C 1.1812(10) 1.8514(8) 0.3380(4) 0.028(2) Uani 1 d . . .
H32A H 1.0880 1.8129 0.3496 0.034 Uiso 1 calc R . .
H32B H 1.2277 1.9333 0.3637 0.034 Uiso 1 calc R . .
C100 C 0.5470(12) 1.2397(10) 0.1686(6) 0.054(3) Uani 1 d . . .
H10B H 0.4926 1.2866 0.1807 0.065 Uiso 1 calc R . .
H10C H 0.6379 1.3009 0.1625 0.065 Uiso 1 calc R . .
Cl1 Cl 0.5615(4) 1.1493(4) 0.23354(19) 0.0719(10) Uani 1 d . . .
Cl2 Cl 0.4724(5) 1.1506(4) 0.0941(2) 0.0866(12) Uani 1 d . . .
C200 C 0.2361(15) 0.2072(16) 0.5345(7) 0.173(13) Uani 0.437(14) d PD A 1
H20A H 0.3110 0.1791 0.5434 0.208 Uiso 0.437(14) calc PR A 1
H20B H 0.2448 0.2481 0.4922 0.208 Uiso 0.437(14) calc PR A 1
Cl3 Cl 0.2362(16) 0.3030(12) 0.5971(8) 0.131(7) Uani 0.437(14) d PD A 1
Cl4 Cl 0.0680(14) 0.0731(12) 0.5311(9) 0.158(8) Uani 0.437(14) d PD . 1
C201 C 0.2361(15) 0.2072(16) 0.5345(7) 0.173(13) Uani 0.56 d P A 2
H20C H 0.2003 0.2172 0.4892 0.208 Uiso 0.563(14) calc PR A 2
H20D H 0.2765 0.1447 0.5321 0.208 Uiso 0.563(14) calc PR A 2
Cl5 Cl 0.1157(12) 0.1693(15) 0.5867(7) 0.158(9) Uani 0.563(14) d PD A 2
Cl6 Cl 0.3639(13) 0.3642(10) 0.5783(4) 0.120(5) Uani 0.563(14) d PD A 2
C300 C 0.513(3) 0.601(3) 0.0010(19) 0.28(4) Uani 0.50 d PD . .
H30A H 0.5668 0.6317 -0.0364 0.330 Uiso 0.50 calc PR . .
H30B H 0.5268 0.6741 0.0316 0.330 Uiso 0.50 calc PR . .
Cl8 Cl 0.5706(15) 0.5049(14) 0.0422(8) 0.133(5) Uani 0.50 d PD . .
Cl9 Cl 0.3478(14) 0.5298(12) -0.0292(7) 0.134(5) Uani 0.50 d PD . .
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
Re C4 1.960(10) . ?
Re C2 1.967(9) . ?
Re C3 1.980(10) . ?
Re C1 2.210(8) . ?
Re B4 2.258(12) . ?
Re B6 2.437(10) . ?
Re B2 2.454(9) . ?
Re B5 2.482(11) . ?
Re B3 2.547(9) . ?
Re Pt 2.7473(5) . ?
C1 C5 1.510(12) . ?
C1 B2 1.602(13) . ?
C1 B6 1.609(13) . ?
C1 B7 1.640(13) . ?
B2 B8 1.802(15) . ?
B2 B7 1.821(13) . ?
B2 B3 1.916(14) . ?
B3 B4 1.729(15) . ?
B3 B8 1.783(14) . ?
B3 B9 1.801(14) . ?
B4 B5 1.709(15) . ?
B4 B9 1.741(14) . ?
B4 Pt 2.266(11) . ?
B5 B10 1.776(15) . ?
B5 B9 1.816(15) . ?
B5 B6 1.864(15) . ?
B6 B10 1.812(15) . ?
B6 B7 1.838(14) . ?
B7 B8 1.740(14) . ?
B7 B10 1.758(15) . ?
B8 B9 1.761(15) . ?
B8 B10 1.803(14) . ?
B9 B10 1.748(15) . ?
C2 O2 1.158(10) . ?
C2 Pt 2.557(9) . ?
C3 O3 1.122(11) . ?
C4 O4 1.137(11) . ?
Pt P1 2.232(2) . ?
Pt P2 2.252(2) . ?
P1 C21 1.810(9) . ?
P1 C31 1.827(9) . ?
P1 C11 1.827(9) . ?
C11 C16 1.374(12) . ?
C11 C12 1.381(13) . ?
C12 C13 1.384(13) . ?
C13 C14 1.392(14) . ?
C14 C15 1.382(13) . ?
C15 C16 1.363(13) . ?
C21 C22 1.386(13) . ?
C21 C26 1.404(13) . ?
C22 C23 1.373(13) . ?
C23 C24 1.376(16) . ?
C24 C25 1.352(16) . ?
C25 C26 1.393(14) . ?
C41 C42 1.385(13) . ?
C41 C46 1.388(13) . ?
C41 P2 1.808(9) . ?
C42 C43 1.400(15) . ?
C43 C44 1.356(16) . ?
C44 C45 1.375(14) . ?
C45 C46 1.384(13) . ?
C51 C56 1.386(13) . ?
C51 C52 1.388(14) . ?
C51 P2 1.804(9) . ?
C52 C53 1.400(16) . ?
C53 C54 1.371(18) . ?
C54 C55 1.335(16) . ?
C55 C56 1.399(14) . ?
C5 C10 1.383(13) . ?
C5 C6 1.389(13) . ?
C6 C7 1.406(14) . ?
C7 C8 1.366(16) . ?
C8 C9 1.375(15) . ?
C9 C10 1.382(14) . ?
P2 C32 1.824(9) . ?
C31 C32 1.532(12) . ?
C100 Cl2 1.733(12) . ?
C100 Cl1 1.748(13) . ?
C200 Cl3 1.660(16) . ?
C200 Cl4 1.880(15) . ?
Cl4 Cl4 2.05(3) 2_556 ?
C300 Cl8 1.69(2) . ?
C300 Cl9 1.70(2) . ?
Cl8 Cl9 1.155(18) 2_665 ?
Cl8 C300 1.42(3) 2_665 ?
Cl8 Cl8 2.14(4) 2_665 ?
Cl9 Cl8 1.155(18) 2_665 ?
