#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061194.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_4061194
loop_
_publ_author_name
'Xiubo Tang'
'Biao Wu'
'Wenjuan Zhang'
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C17 H16 Cl6 Fe N2 O2'
_chemical_formula_weight         548.87
_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                100.49(3)
_cell_angle_beta                 98.71(3)
_cell_angle_gamma                94.71(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1888(16)
_cell_length_b                   8.9943(18)
_cell_length_c                   16.108(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1145.8(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.591
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061194
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 0.79050(4) 0.20530(4) 0.21219(2) 0.03519(14) Uani 1 1 d . . .
N1 N 0.5491(2) 0.0931(2) 0.16679(12) 0.0297(4) Uani 1 1 d . . .
N2 N 0.6269(2) 0.3500(2) 0.27729(13) 0.0326(4) Uani 1 1 d . . .
Cl1 Cl 0.90325(9) 0.33330(9) 0.12264(5) 0.0520(2) Uani 1 1 d . . .
Cl2 Cl 0.95644(9) 0.14280(9) 0.32248(5) 0.0520(2) Uani 1 1 d . . .
Cl3 Cl 0.65164(12) 0.63300(9) 0.20733(5) 0.0568(2) Uani 1 1 d . . .
Cl4 Cl 0.68363(15) 0.31924(12) 0.46190(6) 0.0713(3) Uani 1 1 d . . .
O1 O 0.8108(2) -0.0367(2) 0.11739(13) 0.0428(4) Uani 1 1 d . . .
O2 O 0.6413(2) -0.2338(2) 0.03370(11) 0.0366(4) Uani 1 1 d . . .
C1 C 0.5185(3) -0.0367(3) 0.10904(15) 0.0314(5) Uani 1 1 d . . .
C2 C 0.3590(3) -0.1037(3) 0.07362(18) 0.0399(5) Uani 1 1 d . . .
H2A H 0.3406 -0.1932 0.0326 0.048 Uiso 1 1 calc R . .
C3 C 0.2276(3) -0.0327(3) 0.1014(2) 0.0456(6) Uani 1 1 d . . .
H3A H 0.1187 -0.0742 0.0787 0.055 Uiso 1 1 calc R . .
C4 C 0.2583(3) 0.0999(3) 0.16295(19) 0.0416(6) Uani 1 1 d . . .
H4A H 0.1709 0.1471 0.1828 0.050 Uiso 1 1 calc R . .
C5 C 0.4218(3) 0.1611(3) 0.19452(16) 0.0321(5) Uani 1 1 d . . .
C6 C 0.4712(3) 0.3042(3) 0.25988(16) 0.0338(5) Uani 1 1 d . . .
C7 C 0.3389(4) 0.3813(4) 0.2996(2) 0.0556(8) Uani 1 1 d . . .
H7A H 0.3887 0.4713 0.3402 0.083 Uiso 1 1 calc R . .
H7B H 0.2824 0.3134 0.3283 0.083 Uiso 1 1 calc R . .
H7C H 0.2606 0.4087 0.2558 0.083 Uiso 1 1 calc R . .
C8 C 0.6898(3) 0.4857(3) 0.33850(15) 0.0360(5) Uani 1 1 d . . .
C9 C 0.7191(3) 0.6230(3) 0.31278(17) 0.0413(6) Uani 1 1 d . . .
C10 C 0.7961(4) 0.7529(4) 0.3702(2) 0.0576(8) Uani 1 1 d . . .
H10A H 0.8131 0.8446 0.3521 0.069 Uiso 1 1 calc R . .
C11 C 0.8470(5) 0.7434(5) 0.4545(2) 0.0675(10) Uani 1 1 d . . .
H11A H 0.9034 0.8285 0.4930 0.081 Uiso 1 1 calc R . .
C12 C 0.8159(5) 0.6108(5) 0.4823(2) 0.0613(9) Uani 1 1 d . . .
H12A H 0.8490 0.6064 0.5396 0.074 Uiso 1 1 calc R . .
C13 C 0.7351(4) 0.4834(4) 0.42527(17) 0.0472(6) Uani 1 1 d . . .
C14 C 0.6736(3) -0.1015(3) 0.08753(15) 0.0325(5) Uani 1 1 d . . .
C15 C 0.7864(3) -0.3105(3) 0.01391(17) 0.0395(5) Uani 1 1 d . . .
H15A H 0.8524 -0.3274 0.0659 0.047 Uiso 1 1 calc R . .
H15B H 0.8557 -0.2491 -0.0138 0.047 Uiso 1 1 calc R . .
C16 C 0.7197(4) -0.4593(3) -0.0449(2) 0.0544(8) Uani 1 1 d . . .
H16A H 0.8106 -0.5138 -0.0597 0.082 Uiso 1 1 calc R . .
H16B H 0.6545 -0.4407 -0.0960 0.082 Uiso 1 1 calc R . .
H16C H 0.6513 -0.5187 -0.0167 0.082 Uiso 1 1 calc R . .
C17 C 0.7853(7) 0.1503(7) 0.6608(4) 0.1021(18) Uani 1 1 d . . .
H17A H 0.8043 0.1961 0.6126 0.123 Uiso 1 1 calc R . .
H17B H 0.8537 0.0673 0.6618 0.123 Uiso 1 1 calc R . .
Cl5 Cl 0.5833(3) 0.0778(4) 0.64484(19) 0.1813(11) Uani 1 1 d . . .
Cl6 Cl 0.8497(3) 0.2851(2) 0.75433(14) 0.1452(8) 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 N1 2.104(2) . ?
Fe N2 2.192(2) . ?
Fe Cl2 2.2532(10) . ?
Fe Cl1 2.2566(10) . ?
N1 C1 1.333(3) . ?
N1 C5 1.345(3) . ?
N2 C6 1.279(3) . ?
N2 C8 1.426(3) . ?
Cl3 C9 1.726(3) . ?
Cl4 C13 1.731(3) . ?
O1 C14 1.209(3) . ?
O2 C14 1.319(3) . ?
O2 C15 1.469(3) . ?
C1 C2 1.383(3) . ?
C1 C14 1.502(3) . ?
C2 C3 1.386(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.387(3) . ?
C5 C6 1.490(4) . ?
C6 C7 1.496(3) . ?
C8 C9 1.386(4) . ?
C8 C13 1.395(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.380(5) . ?
C11 C12 1.367(6) . ?
C12 C13 1.379(5) . ?
C15 C16 1.500(4) . ?
C17 Cl5 1.691(6) . ?
C17 Cl6 1.735(7) . ?
