#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061997.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_4061997
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         '(C21 H30 Co N6 O2 1+), (Cl O4 1-)'
_chemical_formula_sum            'C21 H30 Cl Co N6 O6'
_chemical_formula_weight         556.89
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2c'
_symmetry_space_group_name_H-M   'P c a n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.840(3)
_cell_length_b                   14.930(1)
_cell_length_c                   31.751(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5138.6(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.440
_cod_database_code               4061997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x, y, z-1/2'
'x-1/2, -y-1/2, 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
C C 0.5350(4) 0.0496(3) 0.06214(12) 0.0629(10) Uani 1 1 d . . .
H0A H 0.5620 0.0288 0.0347 0.075 Uiso 1 1 calc R . .
H0B H 0.5421 0.1138 0.0659 0.075 Uiso 1 1 calc R . .
C1 C 0.2652(5) -0.1605(3) 0.13189(13) 0.0798(15) Uani 1 1 d . . .
H1 H 0.2985 -0.1984 0.1116 0.096 Uiso 1 1 calc R . .
C2 C 0.1909(7) -0.1965(3) 0.16272(16) 0.105(2) Uani 1 1 d . . .
H2 H 0.1747 -0.2576 0.1632 0.126 Uiso 1 1 calc R . .
C3 C 0.1407(7) -0.1408(4) 0.19297(17) 0.116(3) Uani 1 1 d . . .
H3 H 0.0915 -0.1640 0.2143 0.139 Uiso 1 1 calc R . .
C4 C 0.1642(6) -0.0516(3) 0.19101(15) 0.0910(17) Uani 1 1 d . . .
H4 H 0.1278 -0.0125 0.2101 0.109 Uiso 1 1 calc R . .
C5 C 0.2442(5) -0.0194(3) 0.15972(12) 0.0635(10) Uani 1 1 d . . .
C6 C 0.2887(5) 0.0748(3) 0.15947(11) 0.0645(10) Uani 1 1 d . . .
H6A H 0.3562 0.0810 0.1793 0.077 Uiso 1 1 calc R . .
H6B H 0.2226 0.1141 0.1685 0.077 Uiso 1 1 calc R . .
C7 C 0.2896(6) 0.2296(3) 0.06780(17) 0.0900(15) Uani 1 1 d . . .
H7A H 0.3566 0.2093 0.0505 0.135 Uiso 1 1 calc R . .
H7B H 0.3196 0.2726 0.0878 0.135 Uiso 1 1 calc R . .
H7C H 0.2278 0.2570 0.0504 0.135 Uiso 1 1 calc R . .
C8 C 0.2332(4) 0.1496(3) 0.09133(13) 0.0653(10) Uani 1 1 d . . .
H8 H 0.1694 0.1716 0.1106 0.078 Uiso 1 1 calc R . .
C9 C 0.1759(5) 0.0841(3) 0.06146(13) 0.0685(11) Uani 1 1 d . . .
C10 C 0.0524(6) 0.1032(4) 0.04181(19) 0.0983(17) Uani 1 1 d . . .
H10A H 0.0336 0.0576 0.0215 0.147 Uiso 1 1 calc R . .
H10B H 0.0548 0.1605 0.0281 0.147 Uiso 1 1 calc R . .
H10C H -0.0099 0.1037 0.0633 0.147 Uiso 1 1 calc R . .
C11 C 0.5311(6) -0.1025(4) 0.22248(14) 0.0882(16) Uani 1 1 d . . .
H11 H 0.4569 -0.1218 0.2340 0.106 Uiso 1 1 calc R . .
C12 C 0.6380(7) -0.1309(4) 0.24100(15) 0.0896(18) Uani 1 1 d . . .
H12 H 0.6360 -0.1692 0.2641 0.108 Uiso 1 1 calc R . .
C13 C 0.7468(6) -0.1022(4) 0.22505(17) 0.0950(18) Uani 1 1 d . . .
H13 H 0.8209 -0.1193 0.2375 0.114 Uiso 1 1 calc R . .
C14 C 0.7465(5) -0.0464(3) 0.18959(14) 0.0807(14) Uani 1 1 d . . .
H14 H 0.8201 -0.0269 0.1776 0.097 Uiso 1 1 calc R . .
C15 C 0.6330(5) -0.0208(3) 0.17260(13) 0.0680(12) Uani 1 1 d . . .
C16 C 0.6265(4) 0.0392(3) 0.13465(14) 0.0683(11) Uani 1 1 d . . .
H16A H 0.5803 0.0927 0.1418 0.082 Uiso 1 1 calc R . .
H16B H 0.7093 0.0574 0.1269 0.082 Uiso 1 1 calc R . .
C17 C 0.7566(5) -0.0807(4) 0.06819(19) 0.0964(17) Uani 1 1 d . . .
H17A H 0.7920 -0.1381 0.0618 0.145 Uiso 1 1 calc R . .
H17B H 0.8082 -0.0500 0.0881 0.145 Uiso 1 1 calc R . .
H17C H 0.7504 -0.0459 0.0429 0.145 Uiso 1 1 calc R . .
C18 C 0.6280(4) -0.0938(3) 0.08707(12) 0.0634(10) Uani 1 1 d . . .
H18 H 0.6384 -0.1266 0.1136 0.076 Uiso 1 1 calc R . .
C19 C 0.5421(4) -0.1471(3) 0.06031(11) 0.0640(10) Uani 1 1 d . . .
C20 C 0.5770(6) -0.2364(4) 0.04318(17) 0.0933(16) Uani 1 1 d . . .
H20A H 0.5625 -0.2815 0.0641 0.140 Uiso 1 1 calc R . .
H20B H 0.6628 -0.2361 0.0357 0.140 Uiso 1 1 calc R . .
H20C H 0.5283 -0.2491 0.0186 0.140 Uiso 1 1 calc R . .
N1 N 0.2913(4) -0.07350(19) 0.13007(9) 0.0584(8) Uani 1 1 d . . .
N2 N 0.3313(3) 0.10191(19) 0.11666(9) 0.0568(8) Uani 1 1 d . . .
H2A H 0.3965 0.1398 0.1197 0.068 Uiso 1 1 calc R . .
N3 N 0.2406(3) 0.0141(2) 0.05404(10) 0.0594(8) Uani 1 1 d . . .
N4 N 0.4327(4) -0.1131(2) 0.05560(9) 0.0577(8) Uani 1 1 d . . .
N5 N 0.5667(4) -0.00553(19) 0.09769(11) 0.0567(8) Uani 1 1 d . . .
N6 N 0.5263(5) -0.0487(3) 0.18889(11) 0.0797(11) Uani 1 1 d . . .
O1 O 0.1915(3) -0.04570(19) 0.02587(10) 0.0769(9) Uani 1 1 d . . .
H1A H 0.2387 -0.0881 0.0230 0.115 Uiso 1 1 calc . . .
O2 O 0.3499(3) -0.15966(19) 0.03253(8) 0.0688(8) Uani 1 1 d . . .
O3 O 0.5077(3) 0.2444(2) 0.15233(12) 0.0922(11) Uani 1 1 d . . .
O4 O 0.3172(4) 0.2953(3) 0.17702(14) 0.1137(13) Uani 1 1 d . . .
O5 O 0.4513(5) 0.3934(3) 0.14570(16) 0.1218(16) Uani 1 1 d . . .
O6 O 0.5029(5) 0.3397(4) 0.21095(13) 0.1292(16) Uani 1 1 d . . .
Co Co 0.38997(5) -0.00695(3) 0.085425(14) 0.0509(2) Uani 1 1 d . . .
Cl Cl 0.44371(12) 0.31478(7) 0.17347(4) 0.0735(4) 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
C N5 1.438(5) . ?
C Co 1.931(4) . ?
C1 N1 1.330(5) . ?
C1 C2 1.377(6) . ?
C2 C3 1.383(7) . ?
C3 C4 1.356(7) . ?
C4 C5 1.404(6) . ?
C5 N1 1.342(5) . ?
C5 C6 1.486(6) . ?
C6 N2 1.492(5) . ?
C7 C8 1.537(6) . ?
C8 C9 1.497(6) . ?
C8 N2 1.512(5) . ?
C9 N3 1.280(5) . ?
C9 C10 1.504(7) . ?
C11 N6 1.335(6) . ?
C11 C12 1.368(8) . ?
C12 C13 1.353(8) . ?
C13 C14 1.401(7) . ?
C14 C15 1.397(6) . ?
C15 N6 1.334(7) . ?
C15 C16 1.503(6) . ?
C16 N5 1.498(5) . ?
C17 C18 1.531(6) . ?
C18 C19 1.490(6) . ?
C18 N5 1.514(5) . ?
C19 N4 1.299(6) . ?
C19 C20 1.489(6) . ?
N1 Co 2.035(3) . ?
N2 Co 2.007(3) . ?
N3 O1 1.371(4) . ?
N3 Co 1.927(4) . ?
N4 O2 1.351(4) . ?
N4 Co 1.903(3) . ?
N5 Co 1.955(4) . ?
O3 Cl 1.427(3) . ?
O4 Cl 1.406(4) . ?
O5 Cl 1.470(4) . ?
O6 Cl 1.402(4) . ?
