#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061195.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_4061195
loop_
_publ_author_name
'Xiubo Tang'
'Biao Wu'
'Wenjuan Zhang'
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C17 H16 Br2 Cl4 Fe N2 O2'
_chemical_formula_weight         637.79
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.26(3)
_cell_angle_beta                 98.51(3)
_cell_angle_gamma                94.46(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1968(16)
_cell_length_b                   8.9615(18)
_cell_length_c                   16.470(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1161.7(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.823
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4061195
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 0.79297(6) 0.21402(6) 0.21188(3) 0.03477(16) Uani 1 1 d . . .
Br1 Br 0.67355(7) 0.31272(7) 0.46222(3) 0.06670(18) Uani 1 1 d . . .
Br2 Br 0.64857(6) 0.64912(6) 0.20827(3) 0.05561(16) Uani 1 1 d . . .
Cl1 Cl 0.90246(13) 0.33785(13) 0.12333(7) 0.0526(3) Uani 1 1 d . . .
Cl2 Cl 0.95969(13) 0.15099(14) 0.31741(6) 0.0523(3) Uani 1 1 d . . .
N1 N 0.5518(3) 0.1014(3) 0.16588(16) 0.0276(6) Uani 1 1 d . . .
N2 N 0.6280(4) 0.3592(4) 0.27834(17) 0.0321(7) Uani 1 1 d . . .
O1 O 0.8142(3) -0.0293(3) 0.11456(16) 0.0410(6) Uani 1 1 d . . .
O2 O 0.6455(3) -0.2323(3) 0.03307(15) 0.0360(6) Uani 1 1 d . . .
C1 C 0.5214(4) -0.0302(4) 0.1075(2) 0.0313(8) Uani 1 1 d . . .
C2 C 0.3641(5) -0.0979(4) 0.0721(2) 0.0378(9) Uani 1 1 d . . .
H2A H 0.3466 -0.1891 0.0310 0.045 Uiso 1 1 calc R . .
C3 C 0.2305(5) -0.0255(5) 0.0998(3) 0.0445(10) Uani 1 1 d . . .
H3A H 0.1219 -0.0670 0.0766 0.053 Uiso 1 1 calc R . .
C4 C 0.2623(5) 0.1081(5) 0.1619(2) 0.0419(9) Uani 1 1 d . . .
H4A H 0.1753 0.1561 0.1824 0.050 Uiso 1 1 calc R . .
C5 C 0.4251(4) 0.1702(4) 0.1934(2) 0.0305(8) Uani 1 1 d . . .
C6 C 0.4725(4) 0.3146(4) 0.2596(2) 0.0335(8) Uani 1 1 d . . .
C7 C 0.3402(5) 0.3943(5) 0.2984(3) 0.0522(12) Uani 1 1 d . . .
H7A H 0.3898 0.4851 0.3396 0.078 Uiso 1 1 calc R . .
H7B H 0.2813 0.3268 0.3250 0.078 Uiso 1 1 calc R . .
H7C H 0.2642 0.4224 0.2554 0.078 Uiso 1 1 calc R . .
C8 C 0.6909(4) 0.4947(4) 0.3416(2) 0.0344(8) Uani 1 1 d . . .
C9 C 0.7345(5) 0.4909(5) 0.4258(2) 0.0452(10) Uani 1 1 d . . .
C10 C 0.8141(6) 0.6189(6) 0.4854(3) 0.0553(12) Uani 1 1 d . . .
H10A H 0.8450 0.6136 0.5413 0.066 Uiso 1 1 calc R . .
C11 C 0.8464(6) 0.7515(6) 0.4610(3) 0.0663(15) Uani 1 1 d . . .
H11A H 0.9026 0.8367 0.5006 0.080 Uiso 1 1 calc R . .
C12 C 0.7979(6) 0.7639(5) 0.3788(3) 0.0567(12) Uani 1 1 d . . .
H12A H 0.8167 0.8570 0.3635 0.068 Uiso 1 1 calc R . .
C13 C 0.7202(5) 0.6332(5) 0.3195(2) 0.0401(9) Uani 1 1 d . . .
C14 C 0.6774(4) -0.0971(4) 0.0855(2) 0.0321(8) Uani 1 1 d . . .
C15 C 0.7910(4) -0.3103(4) 0.0133(2) 0.0395(9) Uani 1 1 d . . .
H15A H 0.8584 -0.3227 0.0645 0.047 Uiso 1 1 calc R . .
H15B H 0.8587 -0.2508 -0.0148 0.047 Uiso 1 1 calc R . .
C16 C 0.7269(6) -0.4631(5) -0.0430(3) 0.0547(12) Uani 1 1 d . . .
H16A H 0.8185 -0.5179 -0.0574 0.082 Uiso 1 1 calc R . .
H16B H 0.6605 -0.4493 -0.0934 0.082 Uiso 1 1 calc R . .
H16C H 0.6603 -0.5208 -0.0144 0.082 Uiso 1 1 calc R . .
C17 C 0.7960(8) 0.1501(9) 0.6651(5) 0.110(2) Uani 1 1 d . . .
H17B H 0.8648 0.0666 0.6645 0.132 Uiso 1 1 calc R . .
H17A H 0.8217 0.2015 0.6216 0.132 Uiso 1 1 calc R . .
Cl3 Cl 0.5958(3) 0.0736(4) 0.6392(2) 0.1808(13) Uani 1 1 d . . .
Cl4 Cl 0.8497(3) 0.2746(3) 0.75810(14) 0.1300(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 2.103(3) . ?
Fe N2 2.197(3) . ?
Fe Cl2 2.2453(13) . ?
Fe Cl1 2.2548(13) . ?
Br1 C9 1.879(5) . ?
Br2 C13 1.878(4) . ?
N1 C1 1.334(4) . ?
N1 C5 1.336(4) . ?
N2 C6 1.278(5) . ?
N2 C8 1.425(4) . ?
O1 C14 1.212(4) . ?
O2 C14 1.312(4) . ?
O2 C15 1.472(4) . ?
C1 C2 1.369(5) . ?
C1 C14 1.514(5) . ?
C2 C3 1.400(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.487(5) . ?
C6 C7 1.492(5) . ?
C8 C13 1.380(6) . ?
C8 C9 1.387(5) . ?
C9 C10 1.386(6) . ?
C10 C11 1.352(7) . ?
C11 C12 1.384(7) . ?
C12 C13 1.395(6) . ?
C15 C16 1.488(5) . ?
C17 Cl4 1.669(8) . ?
C17 Cl3 1.684(7) . ?
