#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062149.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_4062149
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C28 H31 Cl2 Fe N2 P Si'
_chemical_formula_weight         581.36
_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                101.385(8)
_cell_angle_beta                 98.601(9)
_cell_angle_gamma                96.586(10)
_cell_formula_units_Z            2
_cell_length_a                   8.807(4)
_cell_length_b                   9.436(5)
_cell_length_c                   18.571(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1479.3(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.305
_cod_database_code               4062149
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
Fe1 Fe 0.71984(4) 0.91061(4) 0.791386(18) 0.04195(16) Uani 1 1 d . . .
Cl1 Cl 0.84241(8) 1.03525(8) 0.71828(4) 0.0623(2) Uani 1 1 d . . .
Cl2 Cl 0.86299(11) 0.83184(11) 0.88187(5) 0.0852(3) Uani 1 1 d . . .
P1 P 0.38021(7) 0.79198(7) 0.70929(3) 0.03657(19) Uani 1 1 d . . .
Si1 Si 0.71265(9) 1.21208(8) 0.95684(4) 0.0477(2) Uani 1 1 d . . .
N1 N 0.5244(2) 1.0136(2) 0.82654(9) 0.0356(4) Uani 1 1 d . . .
N2 N 0.5535(2) 0.7543(2) 0.72118(10) 0.0374(4) Uani 1 1 d . . .
C1 C 0.3869(3) 0.9598(2) 0.77972(11) 0.0355(5) Uani 1 1 d . . .
C2 C 0.2546(3) 1.0273(3) 0.78174(14) 0.0465(6) Uani 1 1 d . . .
H2A H 0.1635 0.9879 0.7479 0.056 Uiso 1 1 calc R . .
C3 C 0.2613(3) 1.1528(3) 0.83462(15) 0.0529(7) Uani 1 1 d . . .
H3A H 0.1749 1.2006 0.8372 0.063 Uiso 1 1 calc R . .
C4 C 0.3987(3) 1.2072(3) 0.88401(14) 0.0485(6) Uani 1 1 d . . .
H4A H 0.4035 1.2915 0.9205 0.058 Uiso 1 1 calc R . .
C5 C 0.5303(3) 1.1388(3) 0.88043(12) 0.0388(5) Uani 1 1 d . . .
C6 C 0.3069(3) 0.8457(3) 0.62342(13) 0.0468(6) Uani 1 1 d . . .
C7 C 0.1662(4) 0.7816(4) 0.57874(14) 0.0650(8) Uani 1 1 d . . .
H7A H 0.1073 0.7039 0.5906 0.078 Uiso 1 1 calc R . .
C8 C 0.1129(5) 0.8343(5) 0.51558(18) 0.0907(13) Uani 1 1 d . . .
H8A H 0.0190 0.7905 0.4850 0.109 Uiso 1 1 calc R . .
C9 C 0.1981(5) 0.9495(5) 0.49861(17) 0.0868(13) Uani 1 1 d . . .
H9A H 0.1620 0.9838 0.4565 0.104 Uiso 1 1 calc R . .
C10 C 0.3366(5) 1.0149(5) 0.54328(19) 0.0844(11) Uani 1 1 d . . .
H10A H 0.3935 1.0941 0.5317 0.101 Uiso 1 1 calc R . .
C11 C 0.3925(4) 0.9635(4) 0.60579(16) 0.0667(8) Uani 1 1 d . . .
H11A H 0.4869 1.0076 0.6358 0.080 Uiso 1 1 calc R . .
C12 C 0.2355(3) 0.6480(3) 0.71864(13) 0.0455(6) Uani 1 1 d . . .
C13 C 0.2271(3) 0.5098(3) 0.67200(16) 0.0599(7) Uani 1 1 d . . .
H13A H 0.2863 0.4978 0.6343 0.072 Uiso 1 1 calc R . .
C14 C 0.1304(4) 0.3908(3) 0.6820(2) 0.0737(9) Uani 1 1 d . . .
H14A H 0.1270 0.2984 0.6523 0.088 Uiso 1 1 calc R . .
C15 C 0.0382(4) 0.4113(4) 0.7373(2) 0.0788(10) Uani 1 1 d . . .
H15A H -0.0270 0.3322 0.7443 0.095 Uiso 1 1 calc R . .
C16 C 0.0434(4) 0.5454(4) 0.7806(2) 0.0734(9) Uani 1 1 d . . .
H16A H -0.0201 0.5576 0.8165 0.088 Uiso 1 1 calc R . .
C17 C 0.1421(3) 0.6660(3) 0.77275(15) 0.0557(7) Uani 1 1 d . . .
H17A H 0.1452 0.7574 0.8034 0.067 Uiso 1 1 calc R . .
C18 C 0.5920(3) 0.6105(3) 0.69293(12) 0.0410(5) Uani 1 1 d . . .
C19 C 0.5851(3) 0.5060(3) 0.73782(14) 0.0495(6) Uani 1 1 d . . .
C20 C 0.6220(4) 0.3672(3) 0.70946(19) 0.0669(8) Uani 1 1 d . . .
H20A H 0.6168 0.2964 0.7378 0.080 Uiso 1 1 calc R . .
C21 C 0.6656(4) 0.3336(3) 0.6409(2) 0.0740(9) Uani 1 1 d . . .
H21A H 0.6891 0.2409 0.6231 0.089 Uiso 1 1 calc R . .
C22 C 0.6743(4) 0.4368(4) 0.59873(16) 0.0676(8) Uani 1 1 d . . .
H22A H 0.7043 0.4130 0.5524 0.081 Uiso 1 1 calc R . .
C23 C 0.6388(3) 0.5783(3) 0.62362(14) 0.0503(6) Uani 1 1 d . . .
C24 C 0.6529(4) 0.6905(4) 0.57674(15) 0.0682(8) Uani 1 1 d . . .
H24A H 0.6243 0.7800 0.6018 0.102 Uiso 1 1 calc R . .
H24B H 0.5852 0.6552 0.5294 0.102 Uiso 1 1 calc R . .
H24C H 0.7582 0.7081 0.5691 0.102 Uiso 1 1 calc R . .
C25 C 0.5412(4) 0.5376(3) 0.81394(15) 0.0644(8) Uani 1 1 d . . .
H25A H 0.5441 0.4525 0.8349 0.097 Uiso 1 1 calc R . .
H25B H 0.4383 0.5631 0.8099 0.097 Uiso 1 1 calc R . .
H25C H 0.6132 0.6175 0.8457 0.097 Uiso 1 1 calc R . .
C26 C 0.6822(4) 1.3953(4) 1.01027(17) 0.0792(10) Uani 1 1 d . . .
H26A H 0.7707 1.4351 1.0489 0.119 Uiso 1 1 calc R . .
H26B H 0.5909 1.3835 1.0323 0.119 Uiso 1 1 calc R . .
H26C H 0.6696 1.4606 0.9769 0.119 Uiso 1 1 calc R . .
C27 C 0.7191(4) 1.0820(4) 1.02019(16) 0.0712(9) Uani 1 1 d . . .
H27A H 0.8081 1.1142 1.0593 0.107 Uiso 1 1 calc R . .
H27B H 0.7262 0.9865 0.9924 0.107 Uiso 1 1 calc R . .
H27C H 0.6265 1.0782 1.0416 0.107 Uiso 1 1 calc R . .
C28 C 0.8948(4) 1.2409(4) 0.91849(18) 0.0741(9) Uani 1 1 d . . .
H28A H 0.9807 1.2773 0.9588 0.111 Uiso 1 1 calc R . .
H28B H 0.8855 1.3106 0.8873 0.111 Uiso 1 1 calc R . .
H28C H 0.9118 1.1499 0.8896 0.111 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
Fe1 N2 2.048(2) . ?
Fe1 N1 2.192(2) . ?
Fe1 Cl2 2.2451(11) . ?
Fe1 Cl1 2.2737(10) . ?
P1 N2 1.600(2) . ?
P1 C12 1.806(3) . ?
P1 C6 1.818(3) . ?
P1 C1 1.833(2) . ?
Si1 C27 1.860(3) . ?
Si1 C28 1.863(3) . ?
Si1 C26 1.885(3) . ?
Si1 C5 1.936(3) . ?
N1 C1 1.360(3) . ?
N1 C5 1.379(3) . ?
N2 C18 1.452(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.371(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.394(4) . ?
C6 C7 1.383(4) . ?
C6 C11 1.391(4) . ?
C7 C8 1.401(5) . ?
C8 C9 1.365(6) . ?
C9 C10 1.371(6) . ?
C10 C11 1.390(4) . ?
C12 C17 1.389(4) . ?
C12 C13 1.403(4) . ?
C13 C14 1.390(5) . ?
C14 C15 1.400(5) . ?
C15 C16 1.351(5) . ?
C16 C17 1.396(4) . ?
C18 C23 1.397(3) . ?
C18 C19 1.413(4) . ?
C19 C20 1.405(4) . ?
C19 C25 1.503(4) . ?
C20 C21 1.373(4) . ?
C21 C22 1.367(5) . ?
C22 C23 1.411(4) . ?
C23 C24 1.503(4) . ?
