#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063116.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_4063116
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498955
_journal_year                    2004
_chemical_formula_sum            'C38 H52 Fe N2 Si2'
_chemical_formula_weight         648.85
_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                75.39(8)
_cell_angle_beta                 73.74(7)
_cell_angle_gamma                66.10(5)
_cell_formula_units_Z            1
_cell_length_a                   9.152(5)
_cell_length_b                   9.982(8)
_cell_length_c                   10.990(10)
_cell_measurement_temperature    173(2)
_cell_volume                     870.1(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.238
_cod_database_code               4063116
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 0.0020(3) 0.0416(2) -0.0261(2) 0.0388(6) Uani 0.50 1 d P . .
Si Si -0.3246(2) 0.16019(19) 0.17117(15) 0.0290(5) Uani 1 1 d . . .
N N -0.1193(6) 0.1299(6) 0.1208(5) 0.0335(13) Uani 1 1 d . . .
C1 C -0.0246(7) 0.2072(7) 0.1284(5) 0.0274(13) Uani 1 1 d . . .
C2 C 0.0424(8) 0.2820(7) 0.0226(6) 0.0309(14) Uani 1 1 d . . .
H2 H 0.1073 0.3281 0.0372 0.037 Uiso 1 1 calc R . .
C3 C 0.0146(8) 0.1891(7) 0.2602(6) 0.0312(14) Uani 1 1 d . . .
C4 C 0.1350(9) 0.2611(9) 0.2543(6) 0.0436(17) Uani 1 1 d . . .
H4C H 0.2366 0.2172 0.1947 0.065 Uiso 1 1 calc R . .
H4B H 0.1577 0.2445 0.3400 0.065 Uiso 1 1 calc R . .
H4A H 0.0882 0.3679 0.2246 0.065 Uiso 1 1 calc R . .
C5 C 0.0891(10) 0.0234(8) 0.3093(7) 0.0475(19) Uani 1 1 d . . .
H5C H 0.1886 -0.0219 0.2483 0.071 Uiso 1 1 calc R . .
H5B H 0.0106 -0.0239 0.3182 0.071 Uiso 1 1 calc R . .
H5A H 0.1159 0.0096 0.3930 0.071 Uiso 1 1 calc R . .
C6 C -0.1409(8) 0.2615(9) 0.3538(6) 0.0388(16) Uani 1 1 d . . .
H6C H -0.2215 0.2176 0.3598 0.058 Uiso 1 1 calc R . .
H6B H -0.1851 0.3683 0.3230 0.058 Uiso 1 1 calc R . .
H6A H -0.1159 0.2449 0.4386 0.058 Uiso 1 1 calc R . .
C7 C -0.4505(9) 0.3607(8) 0.1713(7) 0.0407(16) Uani 1 1 d . . .
H7C H -0.4198 0.4176 0.0882 0.061 Uiso 1 1 calc R . .
H7B H -0.4319 0.3951 0.2396 0.061 Uiso 1 1 calc R . .
H7A H -0.5662 0.3748 0.1862 0.061 Uiso 1 1 calc R . .
C8 C -0.3751(9) 0.0946(8) 0.0484(6) 0.0393(16) Uani 1 1 d . . .
H8C H -0.3098 -0.0109 0.0469 0.059 Uiso 1 1 calc R . .
H8B H -0.3507 0.1517 -0.0363 0.059 Uiso 1 1 calc R . .
H8A H -0.4913 0.1088 0.0704 0.059 Uiso 1 1 calc R . .
C9 C -0.3864(9) 0.0551(8) 0.3310(6) 0.0416(17) Uani 1 1 d . . .
H9C H -0.3211 -0.0509 0.3328 0.062 Uiso 1 1 calc R . .
H9B H -0.5022 0.0701 0.3452 0.062 Uiso 1 1 calc R . .
H9A H -0.3684 0.0909 0.3987 0.062 Uiso 1 1 calc R . .
C10 C 0.0303(7) 0.3028(7) -0.1103(6) 0.0280(13) Uani 1 1 d . . .
C11 C -0.1108(8) 0.3191(7) -0.1449(6) 0.0313(14) Uani 1 1 d . . .
H11 H -0.2026 0.3138 -0.0797 0.038 Uiso 1 1 calc R . .
C12 C -0.1219(8) 0.3433(7) -0.2751(6) 0.0330(14) Uani 1 1 d . . .
H12 H -0.2200 0.3525 -0.2957 0.040 Uiso 1 1 calc R . .
C13 C 0.0063(8) 0.3534(7) -0.3710(6) 0.0319(14) Uani 1 1 d . . .
H13 H -0.0031 0.3697 -0.4579 0.038 Uiso 1 1 calc R . .
C14 C 0.1535(8) 0.3398(7) -0.3426(6) 0.0296(13) Uani 1 1 d . . .
C15 C 0.2876(9) 0.3507(7) -0.4404(6) 0.0375(16) Uani 1 1 d . . .
H15 H 0.2775 0.3700 -0.5275 0.045 Uiso 1 1 calc R . .
C16 C 0.4299(8) 0.3346(8) -0.4142(7) 0.0395(16) Uani 1 1 d . . .
H16 H 0.5187 0.3423 -0.4819 0.047 Uiso 1 1 calc R . .
C17 C 0.4453(9) 0.3065(8) -0.2865(7) 0.0425(17) Uani 1 1 d . . .
H17 H 0.5457 0.2935 -0.2674 0.051 Uiso 1 1 calc R . .
C18 C 0.3171(8) 0.2976(8) -0.1884(6) 0.0347(15) Uani 1 1 d . . .
H18 H 0.3297 0.2799 -0.1022 0.042 Uiso 1 1 calc R . .
C19 C 0.1669(7) 0.3141(6) -0.2126(6) 0.0278(13) Uani 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 N 1.881(6) . ?
Fe N 1.987(6) 2 ?
Si N 1.724(6) . ?
Si C7 1.861(7) . ?
Si C8 1.871(7) . ?
Si C9 1.871(7) . ?
N C1 1.403(8) . ?
C1 C2 1.349(8) . ?
C1 C3 1.538(8) . ?
C2 C10 1.452(9) . ?
C3 C4 1.521(10) . ?
C3 C6 1.525(9) . ?
C3 C5 1.528(10) . ?
C10 C11 1.383(9) . ?
C10 C19 1.450(8) . ?
C11 C12 1.415(9) . ?
C12 C13 1.359(9) . ?
C13 C14 1.413(9) . ?
C14 C15 1.408(9) . ?
C14 C19 1.418(8) . ?
C15 C16 1.351(10) . ?
C16 C17 1.396(10) . ?
C17 C18 1.369(10) . ?
C18 C19 1.409(9) . ?
