#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061881.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_4061881
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C24 H20 Fe N P'
_chemical_formula_weight         409.23
_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                100.2220(1)
_cell_angle_beta                 111.7990(1)
_cell_angle_gamma                96.6800(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0732(2)
_cell_length_b                   10.4864(2)
_cell_length_c                   11.3251(2)
_cell_measurement_temperature    150
_cell_volume                     964.82(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.409
_cod_database_code               4061881
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 0.92047(2) 0.567392(18) 0.259014(17) 0.01762(7) Uani 1 1 d . . .
P P 0.95160(4) 0.86128(3) 0.16912(3) 0.01937(8) Uani 1 1 d . . .
N N 1.43854(18) 0.53246(14) 0.29906(16) 0.0380(3) Uani 1 1 d . . .
C1 C 1.13419(16) 0.69698(13) 0.32018(13) 0.0202(3) Uani 1 1 d . . .
C2 C 1.00166(17) 0.76607(13) 0.29292(13) 0.0200(3) Uani 1 1 d . . .
C3 C 0.92214(18) 0.74044(14) 0.37695(13) 0.0235(3) Uani 1 1 d . . .
H3 H 0.8322 0.7728 0.3803 0.028 Uiso 1 1 calc R . .
C4 C 1.00417(18) 0.65716(14) 0.45434(13) 0.0253(3) Uani 1 1 d . . .
H4 H 0.9764 0.6252 0.5164 0.030 Uiso 1 1 calc R . .
C5 C 1.13588(17) 0.63102(14) 0.42075(13) 0.0237(3) Uani 1 1 d . . .
H5 H 1.2099 0.5801 0.4576 0.028 Uiso 1 1 calc R . .
C6 C 0.90114(18) 0.42230(14) 0.10399(14) 0.0254(3) Uani 1 1 d . . .
H6 H 0.9816 0.4107 0.0731 0.030 Uiso 1 1 calc R . .
C7 C 0.78233(18) 0.50090(14) 0.06274(13) 0.0251(3) Uani 1 1 d . . .
H7 H 0.7713 0.5496 -0.0001 0.030 Uiso 1 1 calc R . .
C8 C 0.68340(17) 0.49180(15) 0.13455(14) 0.0260(3) Uani 1 1 d . . .
H8 H 0.5965 0.5336 0.1271 0.031 Uiso 1 1 calc R . .
C9 C 0.74077(18) 0.40759(14) 0.21957(14) 0.0267(3) Uani 1 1 d . . .
H9 H 0.6978 0.3846 0.2775 0.032 Uiso 1 1 calc R . .
C10 C 0.87479(18) 0.36461(14) 0.20094(14) 0.0258(3) Uani 1 1 d . . .
H10 H 0.9350 0.3085 0.2445 0.031 Uiso 1 1 calc R . .
C11 C 1.25495(17) 0.70675(14) 0.25866(14) 0.0242(3) Uani 1 1 d . . .
H11A H 1.1972 0.6962 0.1652 0.029 Uiso 1 1 calc R . .
H11B H 1.3235 0.7943 0.2942 0.029 Uiso 1 1 calc R . .
C12 C 1.35711(18) 0.60805(15) 0.28032(14) 0.0262(3) Uani 1 1 d . . .
C13 C 1.10344(16) 1.01430(13) 0.25758(13) 0.0205(3) Uani 1 1 d . . .
C14 C 1.21212(18) 1.03804(15) 0.38793(14) 0.0273(3) Uani 1 1 d . . .
H14 H 1.2065 0.9759 0.4362 0.033 Uiso 1 1 calc R . .
C15 C 1.3288(2) 1.15408(16) 0.44626(16) 0.0332(3) Uani 1 1 d . . .
H15 H 1.4004 1.1690 0.5334 0.040 Uiso 1 1 calc R . .
C16 C 1.33948(19) 1.24758(15) 0.37590(17) 0.0330(3) Uani 1 1 d . . .
H16 H 1.4177 1.3250 0.4154 0.040 Uiso 1 1 calc R . .
C17 C 1.23250(19) 1.22464(15) 0.24621(16) 0.0313(3) Uani 1 1 d . . .
H17 H 1.2391 1.2870 0.1984 0.038 Uiso 1 1 calc R . .
C18 C 1.11569(18) 1.10926(14) 0.18732(15) 0.0251(3) Uani 1 1 d . . .
H18 H 1.0447 1.0948 0.1001 0.030 Uiso 1 1 calc R . .
C19 C 0.76773(17) 0.91066(13) 0.17736(13) 0.0217(3) Uani 1 1 d . . .
C20 C 0.77049(18) 1.01585(15) 0.27307(15) 0.0273(3) Uani 1 1 d . . .
H20 H 0.8691 1.0646 0.3366 0.033 Uiso 1 1 calc R . .
C21 C 0.6268(2) 1.04829(16) 0.27424(16) 0.0325(3) Uani 1 1 d . . .
H21 H 0.6295 1.1189 0.3382 0.039 Uiso 1 1 calc R . .
C22 C 0.4797(2) 0.97564(17) 0.18038(18) 0.0352(4) Uani 1 1 d . . .
H22 H 0.3836 0.9972 0.1815 0.042 Uiso 1 1 calc R . .
C23 C 0.4752(2) 0.87114(17) 0.08497(18) 0.0373(4) Uani 1 1 d . . .
H23 H 0.3761 0.8221 0.0223 0.045 Uiso 1 1 calc R . .
C24 C 0.61862(18) 0.83921(15) 0.08256(15) 0.0294(3) Uani 1 1 d . . .
H24 H 0.6151 0.7697 0.0173 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 C1 2.0351(13) . ?
Fe C7 2.0434(14) . ?
Fe C2 2.0445(13) . ?
Fe C6 2.0468(14) . ?
Fe C3 2.0482(13) . ?
Fe C8 2.0487(14) . ?
Fe C4 2.0501(13) . ?
Fe C10 2.0548(14) . ?
Fe C9 2.0552(14) . ?
Fe C5 2.0553(14) . ?
P C2 1.8161(14) . ?
P C19 1.8328(14) . ?
P C13 1.8348(14) . ?
N C12 1.140(2) . ?
C1 C5 1.4300(19) . ?
C1 C2 1.4396(19) . ?
C1 C11 1.5042(19) . ?
C2 C3 1.4332(19) . ?
C3 C4 1.422(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.423(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.423(2) . ?
C6 C7 1.424(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.423(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.418(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.461(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.395(2) . ?
C13 C18 1.3993(19) . ?
C14 C15 1.391(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.393(2) . ?
C19 C24 1.394(2) . ?
C20 C21 1.390(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
