#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061884.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_4061884
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C24 H21 Fe O2 P S'
_chemical_formula_weight         460.29
_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                99.275(1)
_cell_angle_beta                 107.325(1)
_cell_angle_gamma                104.689(1)
_cell_formula_units_Z            2
_cell_length_a                   8.3270(2)
_cell_length_b                   11.6610(3)
_cell_length_c                   11.7886(2)
_cell_measurement_temperature    150
_cell_volume                     1021.73(4)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.496
_cod_database_code               4061884
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
Fe Fe 0.03777(3) 0.215876(18) 0.913767(17) 0.01604(6) Uani 1 1 d . . .
P P 0.32822(4) 0.22219(3) 0.75207(3) 0.01603(8) Uani 1 1 d . . .
S S 0.52816(5) 0.34287(4) 0.88850(3) 0.02483(9) Uani 1 1 d . . .
O1 O 0.17364(16) 0.53551(11) 0.63437(11) 0.0334(3) Uani 1 1 d . . .
O2 O -0.09991(15) 0.40507(11) 0.57860(11) 0.0314(3) Uani 1 1 d . . .
C1 C 0.02638(18) 0.29279(13) 0.76988(12) 0.0171(3) Uani 1 1 d . . .
C2 C 0.11310(17) 0.20041(12) 0.76396(12) 0.0156(3) Uani 1 1 d . . .
C3 C -0.01113(18) 0.08578(13) 0.75652(13) 0.0186(3) Uani 1 1 d . . .
H3 H 0.0095 0.0107 0.7516 0.022 Uiso 1 1 calc R . .
C4 C -0.17077(19) 0.10746(14) 0.75807(13) 0.0211(3) Uani 1 1 d . . .
H4 H -0.2727 0.0490 0.7548 0.025 Uiso 1 1 calc R . .
C5 C -0.14831(19) 0.23375(14) 0.76542(13) 0.0209(3) Uani 1 1 d . . .
H5 H -0.2337 0.2716 0.7670 0.025 Uiso 1 1 calc R . .
C6 C 0.1342(2) 0.36007(15) 1.06586(14) 0.0302(4) Uani 1 1 d . . .
H6 H 0.1587 0.4424 1.0657 0.036 Uiso 1 1 calc R . .
C7 C 0.2543(2) 0.29291(18) 1.07326(14) 0.0349(4) Uani 1 1 d . . .
H7 H 0.3718 0.3231 1.0789 0.042 Uiso 1 1 calc R . .
C8 C 0.1646(3) 0.17159(17) 1.07055(14) 0.0343(4) Uani 1 1 d . . .
H8 H 0.2125 0.1078 1.0740 0.041 Uiso 1 1 calc R . .
C9 C -0.0100(2) 0.16446(15) 1.06173(14) 0.0309(4) Uani 1 1 d . . .
H9 H -0.0977 0.0949 1.0584 0.037 Uiso 1 1 calc R . .
C10 C -0.0294(2) 0.28086(16) 1.05872(14) 0.0281(3) Uani 1 1 d . . .
H10 H -0.1318 0.3015 1.0530 0.034 Uiso 1 1 calc R . .
C11 C 0.1048(2) 0.42627(13) 0.77733(13) 0.0219(3) Uani 1 1 d . . .
H11A H 0.2330 0.4497 0.8145 0.026 Uiso 1 1 calc R . .
H11B H 0.0640 0.4744 0.8309 0.026 Uiso 1 1 calc R . .
C12 C 0.0587(2) 0.45778(13) 0.65492(14) 0.0218(3) Uani 1 1 d . . .
C13 C 0.30086(19) 0.25927(13) 0.60548(13) 0.0184(3) Uani 1 1 d . . .
C14 C 0.4481(2) 0.32610(14) 0.58360(14) 0.0229(3) Uani 1 1 d . . .
H14 H 0.5598 0.3535 0.6450 0.027 Uiso 1 1 calc R . .
C15 C 0.4279(2) 0.35153(14) 0.47043(15) 0.0274(3) Uani 1 1 d . . .
H15 H 0.5268 0.3940 0.4552 0.033 Uiso 1 1 calc R . .
C16 C 0.2611(2) 0.31393(15) 0.37966(15) 0.0300(4) Uani 1 1 d . . .
H16 H 0.2477 0.3330 0.3045 0.036 Uiso 1 1 calc R . .
C17 C 0.1142(2) 0.24791(15) 0.40090(14) 0.0286(3) Uani 1 1 d . . .
H17 H 0.0023 0.2227 0.3400 0.034 Uiso 1 1 calc R . .
C18 C 0.1338(2) 0.21936(14) 0.51304(13) 0.0235(3) Uani 1 1 d . . .
H18 H 0.0354 0.1736 0.5266 0.028 Uiso 1 1 calc R . .
C19 C 0.34973(18) 0.06960(13) 0.72895(13) 0.0190(3) Uani 1 1 d . . .
C20 C 0.33869(19) 0.00385(14) 0.61520(14) 0.0224(3) Uani 1 1 d . . .
H20 H 0.3170 0.0371 0.5477 0.027 Uiso 1 1 calc R . .
C21 C 0.3602(2) -0.11150(14) 0.60307(15) 0.0284(3) Uani 1 1 d . . .
H21 H 0.3547 -0.1546 0.5277 0.034 Uiso 1 1 calc R . .
C22 C 0.3898(2) -0.16228(14) 0.70263(16) 0.0291(3) Uani 1 1 d . . .
H22 H 0.4040 -0.2394 0.6941 0.035 Uiso 1 1 calc R . .
C23 C 0.3983(2) -0.09809(15) 0.81519(16) 0.0293(3) Uani 1 1 d . . .
H23 H 0.4160 -0.1329 0.8817 0.035 Uiso 1 1 calc R . .
C24 C 0.3803(2) 0.01788(15) 0.82894(14) 0.0255(3) Uani 1 1 d . . .
H24 H 0.3888 0.0613 0.9051 0.031 Uiso 1 1 calc R . .
H90 H -0.128(6) 0.428(4) 0.499(4) 0.162(17) Uiso 1 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
Fe C1 2.0319(13) . ?
Fe C2 2.0394(13) . ?
Fe C5 2.0421(14) . ?
Fe C6 2.0428(16) . ?
Fe C10 2.0429(15) . ?
Fe C9 2.0468(15) . ?
Fe C7 2.0514(16) . ?
Fe C8 2.0543(16) . ?
Fe C4 2.0550(15) . ?
Fe C3 2.0577(14) . ?
P C2 1.7953(14) . ?
P C13 1.8115(14) . ?
P C19 1.8185(15) . ?
P S 1.9561(5) . ?
O1 C12 1.2511(18) . ?
O2 C12 1.2782(19) . ?
O2 H90 1.00(4) . ?
C1 C5 1.424(2) . ?
C1 C2 1.4447(19) . ?
C1 C11 1.5044(19) . ?
C2 C3 1.4392(19) . ?
C3 C4 1.419(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.409(2) . ?
C6 C7 1.410(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.413(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.412(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.509(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C18 1.395(2) . ?
C13 C14 1.395(2) . ?
C14 C15 1.384(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.395(2) . ?
C19 C20 1.398(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
