#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062050.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_4062050
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            'C47 H46 B9 Cl2 Cu2 O3 P2 Re'
_chemical_formula_weight         1202.25
_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                96.4370(10)
_cell_angle_beta                 93.944(9)
_cell_angle_gamma                109.510(8)
_cell_formula_units_Z            2
_cell_length_a                   9.4673(10)
_cell_length_b                   13.6850(17)
_cell_length_c                   20.454(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2466.1(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.619
_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               4062050
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 -0.10519(2) 0.557679(15) 0.732866(10) 0.01729(7) Uani 1 d . . .
C1 C -0.2142(6) 0.3883(4) 0.6884(2) 0.0220(11) Uani 1 d . . .
B2 B -0.3420(7) 0.4328(4) 0.6638(3) 0.0233(12) Uani 1 d . . .
H2 H -0.3627 0.4332 0.6093 0.028 Uiso 1 calc R . .
B3 B -0.3781(6) 0.5392(4) 0.7212(3) 0.0214(12) Uani 1 d . . .
H3 H -0.434(6) 0.587(4) 0.687(3) 0.026 Uiso 1 d . . .
B4 B -0.2732(6) 0.5928(4) 0.7969(3) 0.0204(12) Uani 1 d . . .
H4 H -0.2406 0.6742 0.8242 0.024 Uiso 1 calc R . .
B5 B -0.2540(6) 0.4815(4) 0.8229(3) 0.0218(12) Uani 1 d . . .
H5 H -0.218(6) 0.475(4) 0.880(3) 0.026 Uiso 1 d . . .
B6 B -0.2185(6) 0.3774(4) 0.7652(3) 0.0211(12) Uani 1 d . . .
H6 H -0.1462 0.3363 0.7869 0.025 Uiso 1 calc R . .
B7 B -0.3864(7) 0.3199(4) 0.7063(3) 0.0215(12) Uani 1 d . . .
H7 H -0.4476 0.2356 0.6858 0.026 Uiso 1 calc R . .
B8 B -0.4887(7) 0.4047(4) 0.7173(3) 0.0247(13) Uani 1 d . . .
H8 H -0.6101 0.3759 0.6961 0.030 Uiso 1 calc R . .
B9 B -0.4363(6) 0.4852(4) 0.7959(3) 0.0229(12) Uani 1 d . . .
H9 H -0.5257 0.4948 0.8266 0.028 Uiso 1 calc R . .
B10 B -0.4026(6) 0.3649(4) 0.7875(3) 0.0235(13) Uani 1 d . . .
H10 H -0.4593 0.3052 0.8194 0.028 Uiso 1 calc R . .
C2 C 0.0211(6) 0.7021(4) 0.7645(3) 0.0251(12) Uani 1 d . . .
O2 O 0.1068(4) 0.7854(3) 0.7810(2) 0.0366(10) Uani 1 d . . .
C3 C -0.0660(6) 0.5874(5) 0.6434(3) 0.0315(13) Uani 1 d . . .
O3 O -0.0503(5) 0.6022(4) 0.5905(2) 0.0527(13) Uani 1 d . . .
C4 C 0.0826(6) 0.5306(4) 0.7514(3) 0.0249(11) Uani 1 d . . .
O4 O 0.1931(4) 0.5167(3) 0.7637(2) 0.0370(10) Uani 1 d . . .
C5 C -0.1369(6) 0.3349(4) 0.6428(3) 0.0284(12) Uani 1 d . . .
C6 C -0.1682(7) 0.3248(5) 0.5741(3) 0.0411(15) Uani 1 d . . .
H6A H -0.2384 0.3533 0.5559 0.049 Uiso 1 calc R . .
C7 C -0.0977(9) 0.2738(6) 0.5326(4) 0.0553(19) Uani 1 d . . .
H7A H -0.1206 0.2670 0.4860 0.066 Uiso 1 calc R . .
C8 C 0.0041(9) 0.2331(6) 0.5576(4) 0.061(2) Uani 1 d . . .
H8A H 0.0519 0.1983 0.5285 0.073 Uiso 1 calc R . .
C9 C 0.0377(8) 0.2424(6) 0.6249(4) 0.056(2) Uani 1 d . . .
H9A H 0.1093 0.2145 0.6423 0.068 Uiso 1 calc R . .
C10 C -0.0328(7) 0.2926(5) 0.6678(3) 0.0380(14) Uani 1 d . . .
H10A H -0.0099 0.2981 0.7144 0.046 Uiso 1 calc R . .
Cu1 Cu -0.25550(8) 0.69393(5) 0.70997(4) 0.03266(17) Uani 1 d . . .
P1 P -0.2104(2) 0.85196(12) 0.68394(9) 0.0542(6) Uani 1 d . . .
C11 C -0.3247(13) 0.8547(8) 0.6072(5) 0.0252(13) Uani 0.505(6) d P A 1
C12 C -0.3622(15) 0.9396(10) 0.5913(6) 0.040(3) Uani 0.505(6) d P A 1
H12 H -0.3441 0.9987 0.6240 0.048 Uiso 0.505(6) calc PR A 1
C13 C -0.4260(17) 0.9388(12) 0.5280(7) 0.055(4) Uani 0.505(6) d P A 1
H13 H -0.4491 0.9976 0.5164 0.066 Uiso 0.505(6) calc PR A 1
C14 C -0.4550(15) 0.8500(12) 0.4823(7) 0.050(4) Uani 0.505(6) d P A 1
H14 H -0.5121 0.8449 0.4412 0.060 Uiso 0.505(6) calc PR A 1
C15 C -0.4053(9) 0.7678(6) 0.4931(4) 0.057(2) Uani 0.505(6) d P A 1
H15 H -0.4086 0.7149 0.4581 0.068 Uiso 0.505(6) calc PR A 1
C16 C -0.3511(7) 0.7672(5) 0.5571(3) 0.0388(15) Uani 0.505(6) d P A 1
H16 H -0.3309 0.7072 0.5682 0.047 Uiso 0.505(6) calc PR A 1
C11A C -0.2448(13) 0.8540(8) 0.5931(6) 0.0252(13) Uani 0.49 d P A 2
C12A C -0.1846(15) 0.9436(9) 0.5634(6) 0.037(3) Uani 0.495(6) d P A 2
H12A H -0.1117 1.0041 0.5887 0.044 Uiso 0.495(6) calc PR A 2
C13A C -0.2278(15) 0.9465(10) 0.4987(6) 0.039(3) Uani 0.495(6) d P A 2
H13A H -0.1858 1.0085 0.4795 0.047 Uiso 0.495(6) calc PR A 2
C14A C -0.3318(15) 0.8597(10) 0.4618(6) 0.039(3) Uani 0.495(6) d P A 2
H14A H -0.3562 0.8591 0.4159 0.047 Uiso 0.495(6) calc PR A 2
C15A C -0.4053(9) 0.7678(6) 0.4931(4) 0.057(2) Uani 0.49 d P A 2
H15A H -0.4877 0.7106 0.4700 0.068 Uiso 0.495(6) calc PR A 2
C16A C -0.3511(7) 0.7672(5) 0.5571(3) 0.0388(15) Uani 0.49 d P A 2
H16A H -0.3883 0.7052 0.5768 0.047 Uiso 0.495(6) calc PR A 2
C21 C 0.0157(13) 0.9170(8) 0.6847(6) 0.0252(13) Uani 0.512(8) d P A 1
C22 C 0.090(4) 1.008(3) 0.7265(17) 0.040(5) Uani 0.512(8) d P A 1
H22 H 0.0348 1.0401 0.7533 0.049 Uiso 0.512(8) calc PR A 1
C23 C 0.238(6) 1.052(3) 0.730(2) 0.057(11) Uani 0.512(8) d P A 1
H23 H 0.2888 1.1140 0.7602 0.068 Uiso 0.512(8) calc PR A 1
C24 C 0.3255(17) 1.0065(12) 0.6874(7) 0.045(4) Uani 0.512(8) d P A 1
H24 H 0.4316 1.0392 0.6890 0.054 Uiso 0.512(8) calc PR A 1
C25 C 0.2520(13) 0.9174(9) 0.6462(7) 0.040(3) Uani 0.512(8) d P A 1
H25 H 0.3057 0.8854 0.6186 0.048 Uiso 0.512(8) calc PR A 1
C26 C 0.0953(13) 0.8722(9) 0.6445(6) 0.034(3) Uani 0.512(8) d P A 1
H26 H 0.0429 0.8095 0.6151 0.041 Uiso 0.512(8) calc PR A 1
C21A C -0.0382(14) 0.9379(9) 0.6864(6) 0.0252(13) Uani 0.49 d P A 2
C22A C 0.055(4) 0.991(3) 0.7445(18) 0.040(5) Uani 0.49 d P A 2
H22A H 0.0155 0.9873 0.7859 0.049 Uiso 0.488(8) calc PR A 2
C23A C 0.211(7) 1.051(3) 0.742(3) 0.09(2) Uani 0.488(8) d P A 2
H23A H 0.2739 1.0907 0.7811 0.104 Uiso 0.488(8) calc PR A 2
C24A C 0.264(2) 1.0498(17) 0.6831(15) 0.074(7) Uani 0.488(8) d P A 2
H24A H 0.3685 1.0834 0.6816 0.089 Uiso 0.488(8) calc PR A 2
C25A C 0.1733(19) 1.0018(16) 0.6240(11) 0.084(7) Uani 0.488(8) d P A 2
H25A H 0.2136 1.0072 0.5828 0.101 Uiso 0.488(8) calc PR A 2
C26A C 0.0222(15) 0.9456(12) 0.6271(8) 0.055(4) Uani 0.488(8) d P A 2
H26A H -0.0411 0.9116 0.5872 0.066 Uiso 0.488(8) calc PR A 2
C31 C -0.3051(11) 0.9287(8) 0.7458(5) 0.0252(13) Uani 0.608(14) d P A 1
C32 C -0.4158(19) 0.8775(8) 0.7850(6) 0.042(3) Uani 0.608(14) d P A 1
H32 H -0.4446 0.8036 0.7827 0.050 Uiso 0.608(14) calc PR A 1
C33 C -0.484(2) 0.9291(9) 0.8260(6) 0.050(4) Uani 0.608(14) d P A 1
H33 H -0.5615 0.8922 0.8502 0.060 Uiso 0.608(14) calc PR A 1
C34 C -0.4358(19) 1.0356(16) 0.8310(9) 0.038(4) Uani 0.608(14) d P A 1
H34 H -0.4794 1.0727 0.8607 0.046 Uiso 0.608(14) calc PR A 1
C35 C -0.3285(16) 1.0912(11) 0.7954(10) 0.036(4) Uani 0.608(14) d P A 1
H35 H -0.2981 1.1654 0.8003 0.044 Uiso 0.608(14) calc PR A 1
C36 C -0.2644(14) 1.0383(10) 0.7518(9) 0.038(3) Uani 0.608(14) d P A 1
H36 H -0.1919 1.0764 0.7257 0.046 Uiso 0.608(14) calc PR A 1
C31A C -0.2606(19) 0.9298(13) 0.7298(9) 0.0252(13) Uani 0.39 d P A 2
C32A C -0.317(2) 0.8922(13) 0.7876(8) 0.034(4) Uani 0.392(14) d P A 2
H32A H -0.3127 0.8270 0.7977 0.041 Uiso 0.392(14) calc PR A 2
C33A C -0.380(3) 0.9513(15) 0.8311(9) 0.045(5) Uani 0.392(14) d P A 2
H33A H -0.4166 0.9277 0.8707 0.054 Uiso 0.392(14) calc PR A 2
C34A C -0.384(3) 1.047(3) 0.8123(18) 0.053(10) Uani 0.392(14) d P A 2
H34A H -0.4250 1.0892 0.8400 0.064 Uiso 0.392(14) calc PR A 2
C35A C -0.333(3) 1.0796(17) 0.7573(12) 0.039(6) Uani 0.392(14) d P A 2
H35A H -0.3403 1.1435 0.7464 0.047 Uiso 0.392(14) calc PR A 2
C36A C -0.270(2) 1.0249(14) 0.7150(10) 0.033(5) Uani 0.392(14) d P A 2
H36A H -0.2328 1.0515 0.6762 0.040 Uiso 0.392(14) calc PR A 2
Cu2 Cu -0.07168(7) 0.61093(5) 0.87001(3) 0.02316(14) Uani 1 d . . .
P2 P 0.08058(14) 0.71438(9) 0.95450(6) 0.0180(3) Uani 1 d . . .
C41 C -0.0033(5) 0.6950(4) 1.0316(2) 0.0186(10) Uani 1 d . . .
C42 C -0.1189(6) 0.6009(4) 1.0348(3) 0.0280(12) Uani 1 d . . .
H42 H -0.1454 0.5460 0.9984 0.034 Uiso 1 calc R . .
C43 C -0.1950(7) 0.5867(4) 1.0899(3) 0.0342(13) Uani 1 d . . .
H43 H -0.2728 0.5219 1.0914 0.041 Uiso 1 calc R . .
C44 C -0.1593(6) 0.6658(4) 1.1430(3) 0.0288(12) Uani 1 d . . .
H44 H -0.2148 0.6569 1.1802 0.035 Uiso 1 calc R . .
C45 C -0.0417(6) 0.7578(4) 1.1413(3) 0.0285(12) Uani 1 d . . .
H45 H -0.0137 0.8114 1.1785 0.034 Uiso 1 calc R . .
C46 C 0.0357(6) 0.7728(4) 1.0863(3) 0.0250(11) Uani 1 d . . .
H46 H 0.1160 0.8368 1.0857 0.030 Uiso 1 calc R . .
C51 C 0.2640(5) 0.6991(3) 0.9651(3) 0.0189(10) Uani 1 d . . .
C52 C 0.3259(6) 0.6800(4) 1.0240(3) 0.0244(11) Uani 1 d . . .
H52 H 0.2735 0.6769 1.0621 0.029 Uiso 1 calc R . .
C53 C 0.4635(6) 0.6654(4) 1.0268(3) 0.0326(13) Uani 1 d . . .
H53 H 0.5052 0.6517 1.0669 0.039 Uiso 1 calc R . .
C54 C 0.5406(6) 0.6706(4) 0.9722(3) 0.0320(13) Uani 1 d . . .
H54 H 0.6350 0.6602 0.9745 0.038 Uiso 1 calc R . .
C55 C 0.4815(6) 0.6910(4) 0.9139(3) 0.0282(12) Uani 1 d . . .
H55 H 0.5361 0.6961 0.8764 0.034 Uiso 1 calc R . .
C56 C 0.3430(6) 0.7041(4) 0.9101(3) 0.0255(11) Uani 1 d . . .
H56 H 0.3013 0.7166 0.8695 0.031 Uiso 1 calc R . .
C61 C 0.1270(6) 0.8545(4) 0.9503(2) 0.0209(10) Uani 1 d . . .
C62 C 0.2632(6) 0.9276(4) 0.9773(3) 0.0329(13) Uani 1 d . . .
H62 H 0.3372 0.9059 0.9991 0.039 Uiso 1 calc R . .
C63 C 0.2936(7) 1.0336(4) 0.9730(3) 0.0385(15) Uani 1 d . . .
H63 H 0.3885 1.0839 0.9911 0.046 Uiso 1 calc R . .
C64 C 0.1858(7) 1.0645(4) 0.9424(3) 0.0380(14) Uani 1 d . . .
H64 H 0.2061 1.1365 0.9391 0.046 Uiso 1 calc R . .
C65 C 0.0480(8) 0.9916(5) 0.9163(4) 0.0487(18) Uani 1 d . . .
H65 H -0.0269 1.0135 0.8955 0.058 Uiso 1 calc R . .
C66 C 0.0188(7) 0.8864(4) 0.9204(3) 0.0355(14) Uani 1 d . . .
H66 H -0.0764 0.8362 0.9025 0.043 Uiso 1 calc R . .
C100 C 0.2598(8) 0.5218(6) 0.6047(4) 0.058(2) Uani 1 d . . .
H10B H 0.2893 0.4861 0.6399 0.069 Uiso 1 calc R . .
H10C H 0.1489 0.4908 0.5938 0.069 Uiso 1 calc R . .
Cl1 Cl 0.3448(2) 0.49947(16) 0.53517(10) 0.0634(5) Uani 1 d . . .
Cl2 Cl 0.30935(19) 0.65674(14) 0.63483(11) 0.0561(5) Uani 1 d . . .
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 C2 1.945(5) . y
Re C3 1.952(6) . y
Re C4 1.955(6) . y
Re C1 2.251(5) . y
Re B4 2.266(6) . y
Re B3 2.502(6) . y
Re B5 2.503(6) . y
Re B6 2.524(5) . y
Re B2 2.531(6) . y
Re Cu1 2.7563(8) . y
Re Cu2 2.7866(7) . y
C1 C5 1.496(7) . y
C1 B6 1.595(7) . ?
C1 B2 1.602(8) . ?
C1 B7 1.675(7) . ?
B2 B8 1.794(9) . ?
B2 B7 1.799(8) . ?
B2 B3 1.902(8) . ?
B3 H3 1.21(5) . y
B3 B4 1.724(8) . ?
B3 B8 1.777(8) . ?
B3 B9 1.812(8) . ?
B3 Cu1 2.095(5) . y
B4 B5 1.728(8) . ?
B4 B9 1.739(7) . ?
B5 H5 1.22(5) . y
B5 B10 1.775(8) . ?
B5 B9 1.794(8) . ?
B5 B6 1.880(8) . ?
B5 Cu2 2.096(6) . y
B6 B10 1.790(8) . ?
B6 B7 1.812(8) . ?
B7 B10 1.740(8) . ?
B7 B8 1.749(9) . ?
B8 B9 1.781(8) . ?
B8 B10 1.826(8) . ?
B9 B10 1.771(8) . ?
C2 O2 1.153(6) . y
C3 O3 1.133(7) . y
C4 O4 1.141(6) . y
C5 C10 1.395(8) . ?
C5 C6 1.398(8) . ?
C6 C7 1.383(9) . ?
C7 C8 1.363(11) . ?
C8 C9 1.374(11) . ?
C9 C10 1.393(9) . ?
Cu1 H3 1.82(5) . y
Cu1 P1 2.1944(16) . y
P1 C31A 1.555(18) . ?
P1 C21A 1.655(12) . ?
P1 C11 1.855(11) . ?
P1 C11A 1.870(11) . ?
P1 C31 2.000(11) . ?
P1 C21 2.023(12) . ?
C11 C12 1.388(15) . ?
C11 C16 1.427(13) . ?
C12 C13 1.388(17) . ?
C13 C14 1.38(2) . ?
C14 C15 1.389(17) . ?
C15 C16 1.375(9) . ?
C11A C12A 1.395(15) . ?
C12A C13A 1.367(16) . ?
C13A C14A 1.365(18) . ?
C21 C22 1.37(4) . ?
C21 C26 1.378(17) . ?
C22 C23 1.32(6) . ?
C23 C24 1.46(6) . ?
C24 C25 1.343(19) . ?
C25 C26 1.399(16) . ?
C21A C26A 1.376(19) . ?
C21A C22A 1.40(5) . ?
C22A C23A 1.43(7) . ?
C23A C24A 1.34(8) . ?
C24A C25A 1.39(3) . ?
C25A C26A 1.39(2) . ?
C31 C36 1.407(17) . ?
C31 C32 1.407(15) . ?
C32 C33 1.364(19) . ?
C33 C34 1.36(2) . ?
C34 C35 1.36(2) . ?
C35 C36 1.38(2) . ?
C31A C36A 1.40(3) . ?
C31A C32A 1.41(2) . ?
C32A C33A 1.43(2) . ?
C33A C34A 1.42(4) . ?
C34A C35A 1.32(4) . ?
C35A C36A 1.38(3) . ?
Cu2 H5 1.95(5) . y
Cu2 P2 2.1942(14) . y
P2 C51 1.819(5) . ?
P2 C41 1.821(5) . ?
P2 C61 1.832(5) . ?
C41 C46 1.390(7) . ?
C41 C42 1.394(7) . ?
C42 C43 1.377(8) . ?
C43 C44 1.381(8) . ?
C44 C45 1.380(8) . ?
C45 C46 1.384(7) . ?
C51 C56 1.390(7) . ?
C51 C52 1.392(7) . ?
C52 C53 1.381(7) . ?
C53 C54 1.372(8) . ?
C54 C55 1.378(8) . ?
C55 C56 1.380(8) . ?
C61 C62 1.373(7) . ?
C61 C66 1.374(8) . ?
C62 C63 1.396(8) . ?
C63 C64 1.368(9) . ?
C64 C65 1.377(9) . ?
C65 C66 1.387(8) . ?
C100 Cl1 1.728(8) . ?
C100 Cl2 1.771(7) . ?
