#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061733.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_4061733
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
  Synthesis and Reactivity of the Nine- and Ten-Vertex
  Iron-Monocarborane Anions [7,7,7-(CO)₃-closo-7,1-FeCB₇H₈]-
  and [6,6,6,10,10,10-(CO)₆-closo-6,1-FeCB₇H₈]-
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050584j
_journal_year                    2005
_chemical_formula_sum            'C22 H23 Ag B7 Fe O3 P'
_chemical_formula_weight         605.76
_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                94.682(6)
_cell_angle_beta                 99.077(6)
_cell_angle_gamma                113.080(6)
_cell_formula_units_Z            4
_cell_length_a                   10.5912(13)
_cell_length_b                   12.0247(14)
_cell_length_c                   22.158(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2531.4(5)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.589
_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               4061733
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14273(3) -0.03938(2) 0.891770(12) 0.01572(5) Uani 1 1 d . . .
C61 C 0.0109(2) -0.09752(18) 0.93550(10) 0.0252(4) Uani 1 1 d . . .
O61 O -0.07554(19) -0.13636(16) 0.96279(9) 0.0384(4) Uani 1 1 d . . .
C62 C 0.2913(2) 0.01271(18) 0.95547(10) 0.0239(4) Uani 1 1 d . . .
O62 O 0.38437(18) 0.04983(16) 0.99663(8) 0.0349(4) Uani 1 1 d . . .
C63 C 0.1244(2) 0.10332(18) 0.89299(9) 0.0226(3) Uani 1 1 d . . .
O63 O 0.10988(19) 0.19243(14) 0.89665(8) 0.0324(3) Uani 1 1 d . . .
C1 C -0.0116(2) -0.27881(17) 0.79334(10) 0.0227(4) Uani 1 1 d . . .
H1 H -0.082(3) -0.359(2) 0.7728(13) 0.027 Uiso 1 1 d . . .
B2 B -0.0372(2) -0.15855(19) 0.80989(10) 0.0202(4) Uani 1 1 d . . .
H2 H -0.146(3) -0.167(2) 0.8033(12) 0.024 Uiso 1 1 d . . .
B3 B 0.0647(2) -0.1715(2) 0.75521(11) 0.0228(4) Uani 1 1 d . . .
H3 H 0.043(3) -0.186(2) 0.7054(13) 0.027 Uiso 1 1 d . . .
B4 B 0.1524(2) -0.2531(2) 0.80416(12) 0.0251(4) Uani 1 1 d . . .
H4 H 0.192(3) -0.315(3) 0.7859(13) 0.030 Uiso 1 1 d . . .
B5 B 0.0609(2) -0.25239(19) 0.86470(11) 0.0241(4) Uani 1 1 d . . .
H5 H 0.011(3) -0.316(2) 0.8911(13) 0.029 Uiso 1 1 d . . .
B7 B 0.2374(2) -0.08176(19) 0.81194(11) 0.0208(4) Uani 1 1 d . . .
H7 H 0.335(3) -0.039(2) 0.7978(12) 0.025 Uiso 1 1 d . . .
B8 B 0.1006(2) -0.03349(19) 0.79648(10) 0.0203(4) Uani 1 1 d . . .
H8 H 0.096(3) 0.044(2) 0.7737(12) 0.024 Uiso 1 1 d . . .
B9 B 0.2363(2) -0.16080(19) 0.87493(11) 0.0230(4) Uani 1 1 d . . .
H9 H 0.326(3) -0.168(2) 0.9064(13) 0.028 Uiso 1 1 d . . .
Ag1 Ag 0.344728(15) 0.131598(12) 0.822607(8) 0.02434(4) Uani 1 1 d . . .
P1 P 0.52980(5) 0.32910(4) 0.83805(2) 0.01758(8) Uani 1 1 d . . .
C111 C 0.56878(18) 0.39059(16) 0.76754(9) 0.0183(3) Uani 1 1 d . . .
C112 C 0.5615(2) 0.31225(19) 0.71559(10) 0.0257(4) Uani 1 1 d . . .
H112 H 0.5343 0.2274 0.7170 0.031 Uiso 1 1 calc R . .
C113 C 0.5941(2) 0.3587(2) 0.66161(10) 0.0306(4) Uani 1 1 d . . .
H113 H 0.5909 0.3055 0.6267 0.037 Uiso 1 1 calc R . .
C114 C 0.6314(2) 0.4820(2) 0.65880(10) 0.0287(4) Uani 1 1 d . . .
H114 H 0.6522 0.5131 0.6218 0.034 Uiso 1 1 calc R . .
C115 C 0.6380(2) 0.55972(19) 0.71006(10) 0.0261(4) Uani 1 1 d . . .
H115 H 0.6638 0.6442 0.7081 0.031 Uiso 1 1 calc R . .
C116 C 0.6073(2) 0.51486(17) 0.76441(10) 0.0224(3) Uani 1 1 d . . .
H116 H 0.6125 0.5688 0.7994 0.027 Uiso 1 1 calc R . .
C121 C 0.50505(19) 0.44858(16) 0.88368(9) 0.0180(3) Uani 1 1 d . . .
C122 C 0.6116(2) 0.53565(17) 0.92998(10) 0.0238(4) Uani 1 1 d . . .
H122 H 0.6993 0.5303 0.9409 0.029 Uiso 1 1 calc R . .
C123 C 0.5889(2) 0.63026(19) 0.96006(11) 0.0290(4) Uani 1 1 d . . .
H123 H 0.6604 0.6885 0.9921 0.035 Uiso 1 1 calc R . .
C124 C 0.4626(2) 0.63959(19) 0.94336(11) 0.0301(4) Uani 1 1 d . . .
H124 H 0.4483 0.7054 0.9634 0.036 Uiso 1 1 calc R . .
C125 C 0.3562(2) 0.5534(2) 0.89742(12) 0.0301(4) Uani 1 1 d . . .
H125 H 0.2697 0.5606 0.8860 0.036 Uiso 1 1 calc R . .
C126 C 0.3763(2) 0.45702(18) 0.86829(10) 0.0238(4) Uani 1 1 d . . .
H126 H 0.3025 0.3966 0.8378 0.029 Uiso 1 1 calc R . .
C131 C 0.6933(2) 0.33141(16) 0.87943(9) 0.0198(3) Uani 1 1 d . . .
C132 C 0.8223(2) 0.39627(19) 0.86419(11) 0.0281(4) Uani 1 1 d . . .
H132 H 0.8270 0.4380 0.8295 0.034 Uiso 1 1 calc R . .
C133 C 0.9444(2) 0.3995(2) 0.90020(13) 0.0367(5) Uani 1 1 d . . .
H133 H 1.0322 0.4421 0.8893 0.044 Uiso 1 1 calc R . .
C134 C 0.9391(3) 0.3411(2) 0.95177(12) 0.0339(5) Uani 1 1 d . . .
H134 H 1.0232 0.3462 0.9769 0.041 Uiso 1 1 calc R . .
C135 C 0.8111(3) 0.2754(2) 0.96669(11) 0.0312(4) Uani 1 1 d . . .
H135 H 0.8073 0.2351 1.0019 0.037 Uiso 1 1 calc R . .
C136 C 0.6882(2) 0.26850(19) 0.92998(10) 0.0251(4) Uani 1 1 d . . .
H136 H 0.6001 0.2207 0.9393 0.030 Uiso 1 1 calc R . .
Fe1A Fe 0.02595(3) 0.39888(2) 0.611469(13) 0.01721(5) Uani 1 1 d . . .
C61A C -0.1316(2) 0.30699(19) 0.55688(11) 0.0301(4) Uani 1 1 d . . .
O61A O -0.2336(2) 0.24756(17) 0.52227(10) 0.0480(5) Uani 1 1 d . . .
C62A C -0.0220(2) 0.52517(18) 0.62544(10) 0.0243(4) Uani 1 1 d . . .
O62A O -0.05383(19) 0.60493(15) 0.63096(9) 0.0358(4) Uani 1 1 d . . .
C63A C 0.1192(2) 0.45423(18) 0.55209(9) 0.0240(4) Uani 1 1 d . . .
O63A O 0.17189(19) 0.48795(15) 0.51179(7) 0.0334(3) Uani 1 1 d . . .
C1A C -0.0022(2) 0.17101(17) 0.67676(10) 0.0239(4) Uani 1 1 d . . .
H1A H -0.037(3) 0.087(3) 0.6847(13) 0.029 Uiso 1 1 d . . .
B2A B 0.0496(2) 0.21654(19) 0.61543(11) 0.0223(4) Uani 1 1 d . . .
H2A H 0.019(3) 0.148(2) 0.5718(13) 0.027 Uiso 1 1 d . . .
B3A B 0.1649(2) 0.25673(19) 0.69037(11) 0.0226(4) Uani 1 1 d . . .
H3A H 0.239(3) 0.226(2) 0.7110(13) 0.027 Uiso 1 1 d . . .
B4A B 0.0350(2) 0.2819(2) 0.73291(11) 0.0237(4) Uani 1 1 d . . .
H4A H 0.031(3) 0.268(2) 0.7807(13) 0.028 Uiso 1 1 d . . .
B5A B -0.0979(2) 0.2446(2) 0.66525(12) 0.0244(4) Uani 1 1 d . . .
H5A H -0.203(3) 0.195(2) 0.6549(13) 0.029 Uiso 1 1 d . . .
B7A B 0.1649(2) 0.41329(18) 0.70421(10) 0.0203(4) Uani 1 1 d . . .
H7A H 0.249(3) 0.491(2) 0.7396(12) 0.024 Uiso 1 1 d . . .
B8A B 0.1970(2) 0.35203(19) 0.63628(10) 0.0201(4) Uani 1 1 d . . .
H8A H 0.291(3) 0.378(2) 0.6166(12) 0.024 Uiso 1 1 d . . .
B9A B -0.0088(2) 0.3919(2) 0.70270(11) 0.0240(4) Uani 1 1 d . . .
H9A H -0.047(3) 0.447(2) 0.7272(13) 0.029 Uiso 1 1 d . . .
Ag1A Ag 0.298300(15) 0.588299(12) 0.666267(7) 0.02210(4) Uani 1 1 d . . .
P1A P 0.46860(5) 0.78511(4) 0.66086(2) 0.01674(8) Uani 1 1 d . . .
C11A C 0.4069(2) 0.89207(17) 0.62705(9) 0.0201(3) Uani 1 1 d . . .
C12A C 0.2898(2) 0.8999(2) 0.64473(12) 0.0307(4) Uani 1 1 d . . .
H12A H 0.2413 0.8457 0.6705 0.037 Uiso 1 1 calc R . .
C13A C 0.2435(3) 0.9867(2) 0.62482(14) 0.0367(5) Uani 1 1 d . . .
H13A H 0.1658 0.9940 0.6382 0.044 Uiso 1 1 calc R . .
C14A C 0.3116(3) 1.0632(2) 0.58514(13) 0.0346(5) Uani 1 1 d . . .
H14A H 0.2786 1.1211 0.5706 0.042 Uiso 1 1 calc R . .
C15A C 0.4273(2) 1.05466(19) 0.56688(10) 0.0282(4) Uani 1 1 d . . .
H15A H 0.4727 1.1059 0.5394 0.034 Uiso 1 1 calc R . .
C16A C 0.4769(2) 0.97103(17) 0.58880(9) 0.0215(3) Uani 1 1 d . . .
H16A H 0.5586 0.9677 0.5777 0.026 Uiso 1 1 calc R . .
C21A C 0.59033(19) 0.77351(16) 0.61396(9) 0.0180(3) Uani 1 1 d . . .
C22A C 0.5323(2) 0.70226(19) 0.55528(9) 0.0247(4) Uani 1 1 d . . .
H22A H 0.4333 0.6609 0.5421 0.030 Uiso 1 1 calc R . .
C23A C 0.6188(3) 0.6917(2) 0.51602(10) 0.0308(4) Uani 1 1 d . . .
H23A H 0.5788 0.6431 0.4762 0.037 Uiso 1 1 calc R . .
C24A C 0.7629(2) 0.7519(2) 0.53501(11) 0.0292(4) Uani 1 1 d . . .
H24A H 0.8219 0.7466 0.5078 0.035 Uiso 1 1 calc R . .
C25A C 0.8216(2) 0.8200(2) 0.59378(11) 0.0309(4) Uani 1 1 d . . .
H25A H 0.9207 0.8595 0.6070 0.037 Uiso 1 1 calc R . .
C26A C 0.7358(2) 0.83093(18) 0.63357(10) 0.0249(4) Uani 1 1 d . . .
H26A H 0.7764 0.8773 0.6739 0.030 Uiso 1 1 calc R . .
C31A C 0.56926(18) 0.86870(16) 0.73716(9) 0.0180(3) Uani 1 1 d . . .
C32A C 0.54951(19) 0.81001(17) 0.78896(9) 0.0195(3) Uani 1 1 d . . .
H32A H 0.4866 0.7263 0.7839 0.023 Uiso 1 1 calc R . .
C33A C 0.6215(2) 0.87359(19) 0.84795(9) 0.0251(4) Uani 1 1 d . . .
H33A H 0.6072 0.8332 0.8830 0.030 Uiso 1 1 calc R . .
C34A C 0.7137(2) 0.9951(2) 0.85565(10) 0.0277(4) Uani 1 1 d . . .
H34A H 0.7634 1.0380 0.8959 0.033 Uiso 1 1 calc R . .
C35A C 0.7339(2) 1.05507(18) 0.80446(10) 0.0282(4) Uani 1 1 d . . .
H35A H 0.7974 1.1387 0.8098 0.034 Uiso 1 1 calc R . .
C36A C 0.6613(2) 0.99248(17) 0.74564(10) 0.0253(4) Uani 1 1 d . . .
H36A H 0.6741 1.0339 0.7109 0.030 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
Fe1 C61 1.775(2) . ?
Fe1 C63 1.800(2) . ?
Fe1 C62 1.801(2) . ?
Fe1 B9 2.101(2) . ?
Fe1 B8 2.101(2) . ?
Fe1 B7 2.282(2) . ?
Fe1 B2 2.307(2) . ?
Fe1 B5 2.349(2) . ?
Fe1 Ag1 3.0419(4) . ?
C61 O61 1.143(3) . ?
C62 O62 1.144(3) . ?
C63 O63 1.139(2) . ?
C1 B5 1.592(3) . ?
C1 B2 1.598(3) . ?
C1 B4 1.613(3) . ?
C1 B3 1.615(3) . ?
B2 B8 1.723(3) . ?
B2 B3 1.781(3) . ?
B2 B5 2.138(3) . ?
B3 B8 1.698(3) . ?
B3 B4 1.889(3) . ?
B3 B7 1.897(3) . ?
B4 B9 1.727(3) . ?
B4 B5 1.776(4) . ?
B4 B7 1.877(3) . ?
B5 B9 1.714(3) . ?
B7 H7 1.07(3) . ?
B7 B9 1.751(3) . ?
B7 B8 1.758(3) . ?
B7 Ag1 2.337(2) . ?
B8 H8 1.11(3) . ?
B8 Ag1 2.505(2) . ?
Ag1 H7 2.04(3) . ?
Ag1 P1 2.3676(5) . ?
Ag1 H8 2.44(3) . ?
P1 C121 1.8158(19) . ?
P1 C131 1.816(2) . ?
P1 C111 1.8195(19) . ?
C111 C116 1.397(3) . ?
C111 C112 1.399(3) . ?
C112 C113 1.396(3) . ?
C113 C114 1.386(3) . ?
C114 C115 1.385(3) . ?
C115 C116 1.393(3) . ?
C121 C126 1.398(3) . ?
C121 C122 1.398(3) . ?
C122 C123 1.392(3) . ?
C123 C124 1.381(3) . ?
C124 C125 1.389(3) . ?
C125 C126 1.386(3) . ?
C131 C132 1.394(3) . ?
C131 C136 1.398(3) . ?
C132 C133 1.393(3) . ?
C133 C134 1.386(4) . ?
C134 C135 1.384(4) . ?
C135 C136 1.391(3) . ?
Fe1A C61A 1.780(2) . ?
Fe1A C63A 1.786(2) . ?
Fe1A C62A 1.799(2) . ?
Fe1A B8A 2.107(2) . ?
Fe1A B9A 2.114(2) . ?
Fe1A B7A 2.282(2) . ?
Fe1A B2A 2.309(2) . ?
Fe1A B5A 2.351(2) . ?
Fe1A Ag1A 2.8766(5) . ?
C61A O61A 1.145(3) . ?
C62A O62A 1.138(2) . ?
C63A O63A 1.145(3) . ?
C1A B5A 1.592(3) . ?
C1A B2A 1.603(3) . ?
C1A B3A 1.624(3) . ?
C1A B4A 1.626(3) . ?
B2A B8A 1.721(3) . ?
B2A B3A 1.802(3) . ?
B2A B5A 2.161(3) . ?
B3A B8A 1.707(3) . ?
B3A B7A 1.883(3) . ?
B3A B4A 1.887(3) . ?
B4A B9A 1.714(3) . ?
B4A B5A 1.778(3) . ?
B4A B7A 1.878(3) . ?
B5A B9A 1.708(3) . ?
B7A H7A 1.14(3) . ?
B7A B9A 1.749(3) . ?
B7A B8A 1.761(3) . ?
B7A Ag1A 2.338(2) . ?
B8A H8A 1.09(3) . ?
B8A Ag1A 2.596(2) . ?
Ag1A H7A 2.09(3) . ?
Ag1A P1A 2.3740(5) . ?
Ag1A H8A 2.64(3) . ?
P1A C21A 1.8170(19) . ?
P1A C11A 1.8177(19) . ?
P1A C31A 1.8219(19) . ?
C11A C12A 1.393(3) . ?
C11A C16A 1.396(3) . ?
C12A C13A 1.390(3) . ?
C13A C14A 1.396(4) . ?
C14A C15A 1.388(3) . ?
C15A C16A 1.391(3) . ?
C21A C26A 1.395(3) . ?
C21A C22A 1.398(3) . ?
C22A C23A 1.392(3) . ?
C23A C24A 1.383(3) . ?
C24A C25A 1.387(3) . ?
C25A C26A 1.395(3) . ?
C31A C32A 1.397(3) . ?
C31A C36A 1.400(3) . ?
C32A C33A 1.393(3) . ?
C33A C34A 1.381(3) . ?
C34A C35A 1.393(3) . ?
C35A C36A 1.388(3) . ?
