#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061197.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_4061197
loop_
_publ_author_name
'Xiubo Tang'
'Biao Wu'
'Wenjuan Zhang'
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C17 H16 Br2 Cl4 Co N2 O2'
_chemical_formula_weight         640.87
_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                102.23(3)
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                94.28(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1368(16)
_cell_length_b                   8.9650(18)
_cell_length_c                   16.349(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1146.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.857
_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               4061197
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
Co Co 0.78547(6) 0.21334(7) 0.21289(4) 0.03191(18) Uani 1 1 d . . .
Br1 Br 0.67390(9) 0.31345(8) 0.46358(4) 0.0620(2) Uani 1 1 d . . .
Br2 Br 0.64804(7) 0.64733(6) 0.20738(3) 0.05250(19) Uani 1 1 d . . .
Cl1 Cl 0.90224(15) 0.33527(15) 0.12653(9) 0.0486(3) Uani 1 1 d . . .
Cl2 Cl 0.95585(15) 0.14934(16) 0.31568(8) 0.0487(3) Uani 1 1 d . . .
N1 N 0.5516(4) 0.0998(4) 0.1656(2) 0.0284(7) Uani 1 1 d . . .
N2 N 0.6287(4) 0.3583(4) 0.2785(2) 0.0308(7) Uani 1 1 d . . .
O1 O 0.8164(4) -0.0287(4) 0.1152(2) 0.0402(7) Uani 1 1 d . . .
O2 O 0.6476(4) -0.2319(3) 0.03279(19) 0.0358(7) Uani 1 1 d . . .
C1 C 0.5224(5) -0.0315(5) 0.1072(3) 0.0293(8) Uani 1 1 d . . .
C2 C 0.3612(5) -0.0987(5) 0.0717(3) 0.0367(9) Uani 1 1 d . . .
H2A H 0.3435 -0.1899 0.0304 0.044 Uiso 1 1 calc R . .
C3 C 0.2285(5) -0.0277(6) 0.0987(3) 0.0431(11) Uani 1 1 d . . .
H3A H 0.1194 -0.0693 0.0755 0.052 Uiso 1 1 calc R . .
C4 C 0.2599(5) 0.1070(6) 0.1612(3) 0.0391(10) Uani 1 1 d . . .
H4A H 0.1719 0.1552 0.1816 0.047 Uiso 1 1 calc R . .
C5 C 0.4235(5) 0.1691(5) 0.1931(3) 0.0291(8) Uani 1 1 d . . .
C6 C 0.4718(5) 0.3139(5) 0.2591(3) 0.0318(8) Uani 1 1 d . . .
C7 C 0.3380(6) 0.3931(7) 0.2980(4) 0.0521(13) Uani 1 1 d . . .
H7A H 0.3872 0.4842 0.3392 0.078 Uiso 1 1 calc R . .
H7B H 0.2797 0.3257 0.3253 0.078 Uiso 1 1 calc R . .
H7C H 0.2610 0.4203 0.2547 0.078 Uiso 1 1 calc R . .
C8 C 0.6921(5) 0.4940(5) 0.3417(3) 0.0338(9) Uani 1 1 d . . .
C9 C 0.7365(6) 0.4911(6) 0.4264(3) 0.0428(11) Uani 1 1 d . . .
C10 C 0.8172(7) 0.6194(7) 0.4857(3) 0.0566(14) Uani 1 1 d . . .
H10A H 0.8491 0.6141 0.5419 0.068 Uiso 1 1 calc R . .
C11 C 0.8494(8) 0.7534(7) 0.4612(4) 0.0618(16) Uani 1 1 d . . .
H11A H 0.9051 0.8392 0.5005 0.074 Uiso 1 1 calc R . .
C12 C 0.7998(7) 0.7616(6) 0.3787(4) 0.0538(13) Uani 1 1 d . . .
H12A H 0.8188 0.8540 0.3625 0.065 Uiso 1 1 calc R . .
C13 C 0.7217(6) 0.6329(6) 0.3194(3) 0.0405(10) Uani 1 1 d . . .
C14 C 0.6791(5) -0.0966(5) 0.0856(3) 0.0310(8) Uani 1 1 d . . .
C15 C 0.7947(6) -0.3081(5) 0.0138(3) 0.0397(10) Uani 1 1 d . . .
H15A H 0.8631 -0.3180 0.0657 0.048 Uiso 1 1 calc R . .
H15B H 0.8615 -0.2495 -0.0155 0.048 Uiso 1 1 calc R . .
C16 C 0.7309(7) -0.4633(6) -0.0415(4) 0.0521(13) Uani 1 1 d . . .
H16A H 0.8237 -0.5180 -0.0557 0.078 Uiso 1 1 calc R . .
H16B H 0.6634 -0.4516 -0.0925 0.078 Uiso 1 1 calc R . .
H16C H 0.6650 -0.5198 -0.0117 0.078 Uiso 1 1 calc R . .
C17 C 0.7948(11) 0.1445(11) 0.6662(6) 0.099(3) Uani 1 1 d . . .
H17B H 0.8621 0.0601 0.6686 0.119 Uiso 1 1 calc R . .
H17A H 0.8236 0.1904 0.6208 0.119 Uiso 1 1 calc R . .
Cl3 Cl 0.5916(4) 0.0712(5) 0.6402(3) 0.1723(17) Uani 1 1 d . . .
Cl4 Cl 0.8489(4) 0.2767(3) 0.7583(2) 0.1209(9) 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
Co N1 2.050(3) . ?
Co N2 2.126(3) . ?
Co Cl2 2.2193(15) . ?
Co Cl1 2.2316(15) . ?
Br1 C9 1.883(5) . ?
Br2 C13 1.877(5) . ?
N1 C1 1.330(5) . ?
N1 C5 1.337(5) . ?
N2 C6 1.282(5) . ?
N2 C8 1.426(5) . ?
O1 C14 1.212(5) . ?
O2 C14 1.315(5) . ?
O2 C15 1.461(5) . ?
C1 C2 1.390(6) . ?
C1 C14 1.499(5) . ?
C2 C3 1.374(6) . ?
C3 C4 1.386(7) . ?
C4 C5 1.385(6) . ?
C5 C6 1.487(6) . ?
C6 C7 1.489(6) . ?
C8 C13 1.383(7) . ?
C8 C9 1.386(6) . ?
C9 C10 1.388(7) . ?
C10 C11 1.364(9) . ?
C11 C12 1.369(8) . ?
C12 C13 1.383(7) . ?
C15 C16 1.499(6) . ?
C17 Cl4 1.686(10) . ?
C17 Cl3 1.691(10) . ?
