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#$Date: 2018-08-18 13:21:17 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061322.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_4061322
loop_
_publ_author_name
'Wedge, Timothy J.'
'Herzog, Axel'
'Huertas, Ramon'
'Lee, Mark W.'
'Knobler, Carolyn B.'
'Hawthorne, M. Frederick'
_publ_section_title
;
 Metal--Metal Communication through Carborane Cages Supporting
 Electroactive [η5-CpFe(CO)2] Substituents
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              482
_journal_page_last               489
_journal_paper_doi               10.1021/om030514h
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C5H5 CO P(C6H5)3 C2B10H10 Fe'
_chemical_formula_sum            'C26 H30 B10 Fe O P'
_chemical_formula_weight         553.92
_chemical_name_common
;
 eta-5-CpFe(CO)[P(C6H5)3] substituted para-carborane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.471(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.263(8)
_cell_length_b                   18.676(15)
_cell_length_c                   14.737(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2801(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.314
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Fe1 Fe 0.94589(8) 0.78343(5) 0.77348(5) 0.0347(3) Uani 1 1 d . . .
C1 C 0.7786(5) 0.8414(3) 0.7207(4) 0.0369(14) Uani 1 1 d . . .
B2 B 0.6663(7) 0.8669(4) 0.7934(6) 0.054(2) Uani 1 1 d . . .
H2 H 0.6770 0.8521 0.8662 0.070 Uiso 1 1 calc R . .
B3 B 0.7707(8) 0.9298(4) 0.7500(6) 0.060(2) Uani 1 1 d . . .
H3 H 0.8502 0.9568 0.7946 0.078 Uiso 1 1 calc R . .
B4 B 0.7886(8) 0.9048(4) 0.6372(6) 0.052(2) Uani 1 1 d . . .
H4 H 0.8798 0.9150 0.6074 0.067 Uiso 1 1 calc R . .
B5 B 0.6961(7) 0.8263(4) 0.6107(5) 0.0427(18) Uani 1 1 d . . .
H5 H 0.7259 0.7850 0.5643 0.056 Uiso 1 1 calc R . .
B6 B 0.6217(6) 0.8038(4) 0.7075(5) 0.0414(17) Uani 1 1 d . . .
H6 H 0.6035 0.7476 0.7242 0.054 Uiso 1 1 calc R . .
B7 B 0.6036(8) 0.9504(5) 0.7541(7) 0.067(3) Uani 1 1 d . . .
H7 H 0.5721 0.9911 0.8006 0.087 Uiso 1 1 calc R . .
B8 B 0.6789(8) 0.9739(5) 0.6575(7) 0.069(3) Uani 1 1 d . . .
H8 H 0.6965 1.0302 0.6412 0.090 Uiso 1 1 calc R . .
B9 B 0.6335(8) 0.9107(5) 0.5709(6) 0.060(2) Uani 1 1 d . . .
H9 H 0.6216 0.9257 0.4981 0.078 Uiso 1 1 calc R . .
B10 B 0.5304(7) 0.8478(4) 0.6141(6) 0.053(2) Uani 1 1 d . . .
H10 H 0.4507 0.8215 0.5691 0.069 Uiso 1 1 calc R . .
B11 B 0.5111(8) 0.8727(5) 0.7278(6) 0.059(2) Uani 1 1 d . . .
H11 H 0.4193 0.8627 0.7568 0.077 Uiso 1 1 calc R . .
C12 C 0.5297(7) 0.9348(4) 0.6458(5) 0.063(2) Uani 1 1 d . . .
H12 H 0.4438 0.9675 0.6196 0.082 Uiso 1 1 calc R . .
C1L C 1.0470(8) 0.8568(4) 0.7674(6) 0.077(3) Uani 1 1 d . . .
O1L O 1.1093(6) 0.9072(4) 0.7646(5) 0.108(2) Uani 1 1 d . . .
C1C C 1.0654(9) 0.7173(6) 0.8624(5) 0.089(3) Uani 1 1 d . . .
H1C H 1.1440 0.6980 0.8483 0.116 Uiso 1 1 calc R . .
C2C C 1.0466(9) 0.7794(5) 0.9060(5) 0.075(2) Uani 1 1 d . . .
H2C H 1.1156 0.8088 0.9303 0.097 Uiso 1 1 calc R . .
C3C C 0.9234(12) 0.7949(6) 0.9114(5) 0.107(4) Uani 1 1 d . . .
H3C H 0.8913 0.8366 0.9349 0.139 Uiso 1 1 calc R . .
C4C C 0.8398(10) 0.7282(7) 0.8696(7) 0.120(4) Uani 1 1 d . . .
H4C H 0.7495 0.7214 0.8664 0.156 Uiso 1 1 calc R . .
C5C C 0.9248(11) 0.6856(5) 0.8411(5) 0.088(3) Uani 1 1 d . . .
H5C H 0.9046 0.6420 0.8120 0.114 Uiso 1 1 calc R . .
P1 P 0.99300(14) 0.72987(8) 0.64325(10) 0.0329(4) Uani 1 1 d . . .
C1P C 1.1441(5) 0.6756(3) 0.6602(4) 0.0348(13) Uani 1 1 d . . .
C2P C 1.2602(6) 0.6942(4) 0.6273(4) 0.0489(17) Uani 1 1 d . . .
H2P H 1.2661 0.7380 0.5979 0.059 Uiso 1 1 calc R . .
C3P C 1.3672(6) 0.6484(4) 0.6378(4) 0.0516(18) Uani 1 1 d . . .
H3P H 1.4440 0.6611 0.6145 0.062 Uiso 0.50 1 calc PR . .
C4P C 1.3598(6) 0.5842(4) 0.6826(4) 0.0508(17) Uani 1 1 d . . .
H4P H 1.4322 0.5538 0.6907 0.061 Uiso 1 1 calc R . .
C5P C 1.2457(6) 0.5648(4) 0.7155(5) 0.0538(18) Uani 1 1 d . . .
H5P H 1.2396 0.5212 0.7450 0.065 Uiso 1 1 calc R . .
C6P C 1.1399(6) 0.6115(4) 0.7039(4) 0.0493(17) Uani 1 1 d . . .
H6P H 1.0630 0.5985 0.7268 0.059 Uiso 1 1 calc R . .
C7P C 0.8873(5) 0.6595(3) 0.5872(4) 0.0354(14) Uani 1 1 d . . .
C8P C 0.7704(5) 0.6407(3) 0.6184(4) 0.0388(14) Uani 1 1 d . . .
H8P H 0.7413 0.6664 0.6660 0.047 Uiso 1 1 calc R . .
C9P C 0.6972(6) 0.5845(3) 0.5793(5) 0.0500(17) Uani 1 1 d . . .
H9P H 0.6186 0.5724 0.6004 0.060 Uiso 1 1 calc R . .
C10P C 0.7393(7) 0.5463(4) 0.5098(5) 0.0591(19) Uani 1 1 d . . .
H10P H 0.6894 0.5081 0.4842 0.071 Uiso 1 1 calc R . .
C11P C 0.8553(7) 0.5639(4) 0.4770(5) 0.065(2) Uani 1 1 d . . .
H11P H 0.8831 0.5384 0.4288 0.079 Uiso 1 1 calc R . .
C12P C 0.9288(6) 0.6196(4) 0.5165(4) 0.0509(17) Uani 1 1 d . . .
H12P H 1.0080 0.6310 0.4957 0.061 Uiso 1 1 calc R . .
C13P C 1.0206(5) 0.7897(3) 0.5491(4) 0.0372(14) Uani 1 1 d . . .
C14P C 0.9441(6) 0.7855(4) 0.4647(4) 0.0557(18) Uani 1 1 d . . .
H14P H 0.8815 0.7495 0.4536 0.067 Uiso 1 1 calc R . .
C15P C 0.9602(7) 0.8343(5) 0.3972(5) 0.077(3) Uani 1 1 d . . .
H15P H 0.9094 0.8299 0.3404 0.093 Uiso 1 1 calc R . .
C16P C 1.0495(8) 0.8895(5) 0.4113(6) 0.081(3) Uani 1 1 d . . .
H16P H 1.0571 0.9232 0.3658 0.097 Uiso 1 1 calc R . .
C17P C 1.1273(7) 0.8935(4) 0.4945(6) 0.069(2) Uani 1 1 d . . .
H17P H 1.1906 0.9292 0.5051 0.082 Uiso 1 1 calc R . .
C18P C 1.1111(6) 0.8441(3) 0.5630(4) 0.0478(16) Uani 1 1 d . . .
H18P H 1.1628 0.8480 0.6195 0.057 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 C1L 1.729(8) . ?
Fe1 C1 2.093(6) . ?
Fe1 C2C 2.089(7) . ?
Fe1 C1C 2.081(8) . ?
Fe1 C3C 2.085(8) . ?
Fe1 C5C 2.106(9) . ?
Fe1 C4C 2.158(9) . ?
Fe1 P1 2.271(2) . ?
C1 B3 1.711(10) . ?
C1 B4 1.720(9) . ?
C1 B2 1.739(9) . ?
C1 B6 1.745(9) . ?
C1 B5 1.751(9) . ?
B2 B6 1.746(11) . ?
B2 B7 1.755(12) . ?
B2 B3 1.765(11) . ?
B2 B11 1.755(11) . ?
B3 B8 1.758(13) . ?
B3 B4 1.760(12) . ?
B3 B7 1.766(11) . ?
B4 B8 1.764(11) . ?
B4 B9 1.760(12) . ?
B4 B5 1.762(11) . ?
B5 B10 1.754(10) . ?
B5 B6 1.755(10) . ?
B5 B9 1.773(11) . ?
B6 B11 1.767(10) . ?
B6 B10 1.765(10) . ?
B7 C12 1.701(12) . ?
B7 B8 1.762(13) . ?
B7 B11 1.749(13) . ?
B8 C12 1.685(11) . ?
B8 B9 1.756(13) . ?
B9 C12 1.692(10) . ?
B9 B10 1.755(12) . ?
B10 C12 1.689(11) . ?
B10 B11 1.775(11) . ?
B11 C12 1.703(11) . ?
C1L O1L 1.141(8) . ?
C1C C5C 1.554(12) . ?
C1C C2C 1.354(11) . ?
C2C C3C 1.309(12) . ?
C3C C4C 1.590(15) . ?
C4C C5C 1.291(12) . ?
P1 C13P 1.832(6) . ?
P1 C7P 1.831(6) . ?
P1 C1P 1.842(6) . ?
C1P C6P 1.362(8) . ?
C1P C2P 1.388(7) . ?
C2P C3P 1.385(8) . ?
C3P C4P 1.377(9) . ?
C4P C5P 1.372(9) . ?
C5P C6P 1.385(8) . ?
C7P C8P 1.384(7) . ?
C7P C12P 1.392(8) . ?
C8P C9P 1.374(8) . ?
C9P C10P 1.364(9) . ?
C10P C11P 1.382(9) . ?
C11P C12P 1.370(9) . ?
C13P C18P 1.373(8) . ?
C13P C14P 1.385(8) . ?
C14P C15P 1.374(9) . ?
C15P C16P 1.378(11) . ?
C16P C17P 1.375(10) . ?
C17P C18P 1.393(9) . ?
