#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061883.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_4061883
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C24 H21 Fe O3 P'
_chemical_formula_weight         444.23
_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.
_cell_angle_beta                 105.952(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.4619(2)
_cell_length_b                   19.5101(3)
_cell_length_c                   11.1031(2)
_cell_measurement_temperature    150
_cell_volume                     1970.73(6)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.497
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061883
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
Fe Fe 0.80497(3) 0.046532(14) 0.27705(3) 0.02583(10) Uani 1 1 d . . .
P P 0.78485(5) 0.17983(2) 0.08194(4) 0.02179(12) Uani 1 1 d . . .
O1 O 1.1571(4) -0.03340(14) 0.2714(2) 0.0931(11) Uani 1 1 d . . .
O2 O 1.1661(3) -0.01070(10) 0.08080(19) 0.0632(6) Uani 1 1 d . . .
H90 H 1.1914 -0.0589 0.0781 0.150 Uiso 1 1 d . . .
O3 O 0.77907(16) 0.13615(8) -0.03010(13) 0.0293(3) Uani 1 1 d . . .
C1 C 0.9907(2) 0.09575(10) 0.26358(18) 0.0244(4) Uani 1 1 d . . .
C2 C 0.8637(2) 0.14057(10) 0.23020(17) 0.0222(4) Uani 1 1 d . . .
C3 C 0.8070(2) 0.14506(10) 0.33785(18) 0.0257(4) Uani 1 1 d . . .
H3 H 0.7260 0.1706 0.3433 0.031 Uiso 1 1 calc R . .
C4 C 0.8962(2) 0.10362(11) 0.43415(18) 0.0282(4) Uani 1 1 d . . .
H4 H 0.8834 0.0973 0.5135 0.034 Uiso 1 1 calc R . .
C5 C 1.0083(2) 0.07356(11) 0.38898(18) 0.0274(4) Uani 1 1 d . . .
H5 H 1.0813 0.0442 0.4339 0.033 Uiso 1 1 calc R . .
C6 C 0.7802(3) -0.03995(12) 0.1703(2) 0.0422(6) Uani 1 1 d . . .
H6 H 0.8442 -0.0549 0.1254 0.051 Uiso 1 1 calc R . .
C7 C 0.6570(3) 0.00424(12) 0.1254(2) 0.0407(6) Uani 1 1 d . . .
H7 H 0.6258 0.0234 0.0458 0.049 Uiso 1 1 calc R . .
C8 C 0.5913(3) 0.01352(15) 0.2232(3) 0.0507(7) Uani 1 1 d . . .
H8 H 0.5080 0.0397 0.2192 0.061 Uiso 1 1 calc R . .
C9 C 0.6724(4) -0.02351(15) 0.3286(3) 0.0543(7) Uani 1 1 d . . .
H9 H 0.6530 -0.0254 0.4063 0.065 Uiso 1 1 calc R . .
C10 C 0.7871(4) -0.05677(12) 0.2956(3) 0.0494(7) Uani 1 1 d . . .
H10 H 0.8565 -0.0853 0.3475 0.059 Uiso 1 1 calc R . .
C11 C 1.0898(2) 0.08029(12) 0.1827(2) 0.0309(4) Uani 1 1 d . . .
H11A H 1.1754 0.1098 0.2081 0.037 Uiso 1 1 calc R . .
H11B H 1.0386 0.0918 0.0968 0.037 Uiso 1 1 calc R . .
C12 C 1.1418(3) 0.00636(13) 0.1864(2) 0.0377(5) Uani 1 1 d . . .
C13 C 0.8891(2) 0.25670(10) 0.07748(18) 0.0239(4) Uani 1 1 d . . .
C14 C 0.9777(2) 0.28756(11) 0.18486(19) 0.0275(4) Uani 1 1 d . . .
H14 H 0.9835 0.2689 0.2631 0.033 Uiso 1 1 calc R . .
C15 C 1.0578(2) 0.34622(11) 0.1758(2) 0.0325(5) Uani 1 1 d . . .
H15 H 1.1162 0.3670 0.2477 0.039 Uiso 1 1 calc R . .
C16 C 1.0501(3) 0.37367(12) 0.0587(2) 0.0360(5) Uani 1 1 d . . .
H16 H 1.1046 0.4125 0.0523 0.043 Uiso 1 1 calc R . .
C17 C 0.9617(3) 0.34351(13) -0.0480(2) 0.0390(5) Uani 1 1 d . . .
H17 H 0.9563 0.3623 -0.1261 0.047 Uiso 1 1 calc R . .
C18 C 0.8809(2) 0.28540(13) -0.0395(2) 0.0339(5) Uani 1 1 d . . .
H18 H 0.8212 0.2655 -0.1117 0.041 Uiso 1 1 calc R . .
C19 C 0.6034(2) 0.20617(10) 0.08579(18) 0.0235(4) Uani 1 1 d . . .
C20 C 0.5818(2) 0.26019(10) 0.16160(19) 0.0275(4) Uani 1 1 d . . .
H20 H 0.6617 0.2854 0.2081 0.033 Uiso 1 1 calc R . .
C21 C 0.4407(3) 0.27604(11) 0.1672(2) 0.0329(5) Uani 1 1 d . . .
H21 H 0.4260 0.3117 0.2180 0.039 Uiso 1 1 calc R . .
C22 C 0.3224(2) 0.23878(12) 0.0975(2) 0.0362(5) Uani 1 1 d . . .
H22 H 0.2282 0.2492 0.1023 0.043 Uiso 1 1 calc R . .
C23 C 0.3426(2) 0.18622(12) 0.0205(2) 0.0355(5) Uani 1 1 d . . .
H23 H 0.2619 0.1619 -0.0271 0.043 Uiso 1 1 calc R . .
C24 C 0.4830(2) 0.16958(11) 0.0140(2) 0.0289(4) Uani 1 1 d . . .
H24 H 0.4966 0.1342 -0.0379 0.035 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
Fe C2 2.0260(19) . ?
Fe C3 2.036(2) . ?
Fe C10 2.038(2) . ?
Fe C6 2.038(2) . ?
Fe C9 2.041(3) . ?
Fe C1 2.044(2) . ?
Fe C7 2.045(2) . ?
Fe C8 2.048(3) . ?
Fe C4 2.050(2) . ?
Fe C5 2.052(2) . ?
P O3 1.4965(14) . ?
P C2 1.7827(19) . ?
P C13 1.803(2) . ?
P C19 1.804(2) . ?
O1 C12 1.199(3) . ?
O2 C12 1.299(3) . ?
O2 H90 0.9729(19) . ?
C1 C5 1.423(3) . ?
C1 C2 1.450(3) . ?
C1 C11 1.497(3) . ?
C2 C3 1.441(3) . ?
C3 C4 1.419(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.418(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.414(4) . ?
C6 C7 1.425(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.397(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.521(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.392(3) . ?
C13 C18 1.396(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.395(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.388(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
