#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061856.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_4061856
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C24 H23 Fe N2 O P'
_chemical_formula_weight         442.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 96.388(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.911(5)
_cell_length_b                   8.250(5)
_cell_length_c                   21.789(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2127.8(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.381
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
H11 H 0.609(4) 0.266(7) 0.748(3) 0.078(18) Uiso 1 1 d . . .
H10 H 0.714(4) 0.085(6) 0.703(2) 0.070(15) Uiso 1 1 d . . .
H22 H 0.322(5) 0.810(7) 0.440(3) 0.06(2) Uiso 1 1 d . . .
C11 C 0.5705(4) 0.2068(7) 0.7223(3) 0.0633(14) Uani 1 1 d . . .
C10 C 0.6247(4) 0.0906(7) 0.6927(2) 0.0595(13) Uani 1 1 d . . .
H21 H 0.295(4) 0.689(6) 0.532(2) 0.054(16) Uiso 1 1 d . . .
H3 H 0.222(4) 0.699(6) 0.646(2) 0.067(14) Uiso 1 1 d . . .
C22 C 0.2601(9) 0.7666(7) 0.4437(4) 0.092(2) Uani 1 1 d . . .
H17 H 0.452(4) 0.500(5) 0.396(2) 0.044(13) Uiso 1 1 d . . .
H12 H 0.418(3) 0.304(6) 0.733(2) 0.054(13) Uiso 1 1 d . . .
H4 H 0.090(4) 0.719(6) 0.709(2) 0.053(14) Uiso 1 1 d . . .
C12 C 0.4548(4) 0.2226(6) 0.7122(2) 0.0507(11) Uani 1 1 d . . .
C21 C 0.2446(6) 0.6899(7) 0.5005(3) 0.0753(18) Uani 1 1 d . . .
C3 C 0.1952(4) 0.6136(5) 0.6627(2) 0.0429(10) Uani 1 1 d . . .
C4 C 0.1126(4) 0.6299(5) 0.7014(2) 0.0501(12) Uani 1 1 d . . .
H16 H 0.419(4) 0.356(6) 0.489(3) 0.059(16) Uiso 1 1 d . . .
C17 C 0.3907(6) 0.4409(8) 0.4010(3) 0.0703(16) Uani 1 1 d . . .
H2 H 0.296(3) 0.451(5) 0.623(2) 0.048(12) Uiso 1 1 d . . .
C9 C 0.5630(4) -0.0080(7) 0.6511(3) 0.0584(14) Uani 1 1 d . . .
H23 H 0.164(6) 0.750(9) 0.366(4) 0.13(3) Uiso 1 1 d . . .
C23 C 0.1682(7) 0.7298(8) 0.4012(4) 0.090(2) Uani 1 1 d . . .
H9 H 0.595(4) -0.078(7) 0.637(2) 0.069(17) Uiso 1 1 d . . .
C2 C 0.2364(4) 0.4627(5) 0.6505(2) 0.0404(10) Uani 1 1 d . . .
C16 C 0.3730(5) 0.3642(6) 0.4579(2) 0.0588(13) Uani 1 1 d . . .
Fe1 Fe 0.24710(6) 0.52374(8) 0.43231(3) 0.0510(3) Uani 1 1 d . . .
C7 C 0.3921(3) 0.1229(4) 0.67067(17) 0.0355(9) Uani 1 1 d . . .
C20 C 0.1423(5) 0.6082(6) 0.4918(3) 0.0686(16) Uani 1 1 d . . .
C5 C 0.0721(4) 0.4977(5) 0.7294(3) 0.0583(14) Uani 1 1 d . . .
H5 H 0.013(4) 0.501(5) 0.756(2) 0.060(14) Uiso 1 1 d . . .
H18 H 0.275(4) 0.456(7) 0.313(3) 0.079(17) Uiso 1 1 d . . .
C8 C 0.4476(4) 0.0059(5) 0.6399(2) 0.0468(11) Uani 1 1 d . . .
C18 C 0.2993(5) 0.4104(7) 0.3577(2) 0.0675(15) Uani 1 1 d . . .
C1 C 0.1956(3) 0.3278(4) 0.67823(17) 0.0330(9) Uani 1 1 d . . .
C24 C 0.0931(6) 0.6323(7) 0.4300(3) 0.0787(18) Uani 1 1 d . . .
H20 H 0.116(4) 0.550(6) 0.525(3) 0.078(17) Uiso 1 1 d . . .
C6 C 0.1137(4) 0.3468(5) 0.7179(2) 0.0484(11) Uani 1 1 d . . .
C15 C 0.2692(4) 0.2834(5) 0.4483(2) 0.0499(12) Uani 1 1 d . . .
H8 H 0.403(4) -0.066(5) 0.610(2) 0.052(12) Uiso 1 1 d . . .
P1 P 0.24130(8) 0.12518(11) 0.66339(5) 0.0345(3) Uani 1 1 d . . .
H24 H 0.028(6) 0.567(8) 0.410(3) 0.12(3) Uiso 1 1 d . . .
H6 H 0.089(3) 0.261(5) 0.7353(17) 0.030(10) Uiso 1 1 d . . .
N2 N 0.2559(3) 0.1769(4) 0.54831(15) 0.0412(8) Uani 1 1 d . . .
C19 C 0.2235(5) 0.3127(6) 0.3861(2) 0.0583(13) Uani 1 1 d . . .
C14 C 0.2126(4) 0.1889(5) 0.4922(2) 0.0424(10) Uani 1 1 d . . .
O1 O 0.1905(3) 0.0082(3) 0.70293(14) 0.0461(8) Uani 1 1 d . . .
N1 N 0.2020(3) 0.0828(4) 0.58866(15) 0.0411(8) Uani 1 1 d . . .
H19 H 0.153(4) 0.297(6) 0.373(2) 0.067(18) Uiso 1 1 d . . .
H14 H 0.144(4) 0.136(5) 0.477(2) 0.058(13) Uiso 1 1 d . . .
C13 C 0.0918(4) 0.0117(6) 0.5707(3) 0.0517(12) Uani 1 1 d . . .
H13A H 0.031(4) 0.106(6) 0.553(2) 0.069(15) Uiso 1 1 d . . .
H13B H 0.069(4) -0.036(7) 0.607(3) 0.076(17) Uiso 1 1 d . . .
H13C H 0.092(4) -0.059(6) 0.533(3) 0.071(16) 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
C11 C10 1.359(7) . ?
C11 C12 1.378(7) . ?
C10 C9 1.369(8) . ?
C22 C23 1.387(11) . ?
C22 C21 1.420(9) . ?
C22 Fe1 2.022(7) . ?
C12 C7 1.380(6) . ?
C21 C20 1.387(8) . ?
C21 Fe1 2.025(6) . ?
C3 C4 1.372(6) . ?
C3 C2 1.375(6) . ?
C4 C5 1.364(6) . ?
C17 C18 1.383(9) . ?
C17 C16 1.427(7) . ?
C17 Fe1 2.029(6) . ?
C9 C8 1.374(7) . ?
C23 C24 1.402(9) . ?
C23 Fe1 2.022(6) . ?
C2 C1 1.380(5) . ?
C16 C15 1.401(7) . ?
C16 Fe1 2.026(5) . ?
Fe1 C19 2.016(5) . ?
Fe1 C20 2.021(5) . ?
Fe1 C15 2.025(5) . ?
Fe1 C24 2.037(6) . ?
Fe1 C18 2.032(5) . ?
C7 C8 1.385(6) . ?
C7 P1 1.786(4) . ?
C20 C24 1.420(9) . ?
C5 C6 1.374(6) . ?
C18 C19 1.403(8) . ?
C1 C6 1.381(5) . ?
C1 P1 1.799(4) . ?
C15 C19 1.424(7) . ?
C15 C14 1.456(6) . ?
P1 O1 1.468(3) . ?
P1 N1 1.680(3) . ?
N2 C14 1.276(5) . ?
N2 N1 1.383(5) . ?
N1 C13 1.450(6) . ?
