#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101080.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_7101080
loop_
_publ_author_name
'P. Comba'
'Shigemasa Kuwata'
'Gerald Linti'
'Hans Pritzkow'
'Mate Tarnai'
'Hubert Wadepohl'
_publ_section_title
;
Oxidative N-dealkylation in cobalt-bispidine-H2O2 systems
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602571d
_journal_year                    2006
_chemical_formula_sum            'C22 H26 Cl3 Co N4 O16'
_chemical_formula_weight         767.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.766(2)
_cell_angle_beta                 91.005(3)
_cell_angle_gamma                109.556(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3500(15)
_cell_length_b                   13.2623(18)
_cell_length_c                   13.9803(18)
_cell_measurement_temperature    100(2)
_cell_volume                     1786.3(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.427
_cod_database_code               7101080
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
C1 C 0.7007(5) 0.2141(4) 0.1644(4) 0.0255(11) Uani 1 1 d . . .
C2 C 0.8124(5) 0.1751(5) 0.1762(4) 0.0250(11) Uani 1 1 d . . .
H2 H 0.8897 0.2237 0.1588 0.030 Uiso 1 1 calc R . .
C4 C 0.8413(4) 0.2945(4) 0.3791(4) 0.0215(10) Uani 1 1 d . . .
H4 H 0.9243 0.3618 0.3956 0.026 Uiso 1 1 calc R . .
C5 C 0.7306(5) 0.3318(4) 0.3596(4) 0.0257(11) Uani 1 1 d . . .
C6 C 0.6019(5) 0.2429(4) 0.3575(4) 0.0280(11) Uani 1 1 d . . .
H6A H 0.5987 0.2406 0.4273 0.034 Uiso 1 1 calc R . .
H6B H 0.5327 0.2669 0.3422 0.034 Uiso 1 1 calc R . .
C8 C 0.5743(4) 0.1300(4) 0.1706(4) 0.0260(11) Uani 1 1 d . . .
H8A H 0.5061 0.1591 0.1645 0.031 Uiso 1 1 calc R . .
H8B H 0.5523 0.0499 0.1116 0.031 Uiso 1 1 calc R . .
C9 C 0.7325(5) 0.3415(4) 0.2525(4) 0.0277(12) Uani 1 1 d . . .
C10 C 0.6838(5) 0.2122(4) 0.0533(4) 0.0305(12) Uani 1 1 d . . .
C11 C 0.7810(7) 0.2971(6) -0.0588(5) 0.0455(16) Uani 1 1 d . . .
H11A H 0.7652 0.2189 -0.1171 0.068 Uiso 1 1 calc R . .
H11B H 0.8617 0.3544 -0.0599 0.068 Uiso 1 1 calc R . .
H11C H 0.7119 0.3231 -0.0673 0.068 Uiso 1 1 calc R . .
C12 C 0.7599(5) 0.4560(5) 0.4494(4) 0.0301(12) Uani 1 1 d . . .
C13 C 0.6752(7) 0.5924(6) 0.5567(7) 0.077(3) Uani 1 1 d . . .
H13A H 0.5933 0.6006 0.5682 0.115 Uiso 1 1 calc R . .
H13B H 0.7261 0.6521 0.5342 0.115 Uiso 1 1 calc R . .
H13C H 0.7206 0.6042 0.6229 0.115 Uiso 1 1 calc R . .
C14 C 0.7767(5) 0.0463(4) 0.1033(4) 0.0255(11) Uani 1 1 d . . .
C15 C 0.8072(6) 0.0039(5) 0.0031(4) 0.0352(13) Uani 1 1 d . . .
H15 H 0.8579 0.0570 -0.0229 0.042 Uiso 1 1 calc R . .
C16 C 0.7618(6) -0.1186(6) -0.0590(5) 0.0401(14) Uani 1 1 d . . .
H16 H 0.7828 -0.1502 -0.1275 0.048 Uiso 1 1 calc R . .
C17 C 0.6862(6) -0.1935(5) -0.0201(4) 0.0360(13) Uani 1 1 d . . .
H17 H 0.6518 -0.2770 -0.0626 0.043 Uiso 1 1 calc R . .
C18 C 0.6612(5) -0.1459(4) 0.0813(4) 0.0302(12) Uani 1 1 d . . .
H18 H 0.6113 -0.1975 0.1091 0.036 Uiso 1 1 calc R . .
C19 C 0.8250(5) 0.2628(4) 0.4714(4) 0.0254(11) Uani 1 1 d . . .
C20 C 0.8755(5) 0.3414(5) 0.5760(4) 0.0322(12) Uani 1 1 d . . .
H20 H 0.9343 0.4196 0.5946 0.039 Uiso 1 1 calc R . .
C21 C 0.8383(6) 0.3032(5) 0.6537(5) 0.0428(15) Uani 1 1 d . . .
H21 H 0.8709 0.3560 0.7266 0.051 Uiso 1 1 calc R . .
C22 C 0.7549(6) 0.1899(6) 0.6258(5) 0.0449(15) Uani 1 1 d . . .
H22 H 0.7273 0.1641 0.6786 0.054 Uiso 1 1 calc R . .
C23 C 0.7113(6) 0.1134(5) 0.5188(5) 0.0369(13) Uani 1 1 d . . .
H23 H 0.6562 0.0335 0.4987 0.044 Uiso 1 1 calc R . .
C30 C 0.9720(4) 0.1833(5) 0.2990(4) 0.0262(11) Uani 1 1 d . . .
H30A H 0.9747 0.1113 0.2415 0.039 Uiso 1 1 calc R . .
H30B H 0.9922 0.1834 0.3675 0.039 Uiso 1 1 calc R . .
H30C H 1.0343 0.2534 0.2960 0.039 Uiso 1 1 calc R . .
Cl1 Cl 0.25358(12) 0.06709(12) 0.31964(11) 0.0345(4) Uani 1 1 d D . .
Cl2 Cl 0.12661(14) 0.39431(13) 0.11080(14) 0.0481(4) Uani 1 1 d D . .
Co1 Co 0.70600(6) 0.05197(6) 0.29286(5) 0.0226(2) Uani 1 1 d . . .
N1 N 0.7450(4) 0.1496(4) 0.4438(3) 0.0267(10) Uani 1 1 d . . .
N2 N 0.7062(4) -0.0276(4) 0.1417(3) 0.0255(9) Uani 1 1 d . . .
N3 N 0.8419(3) 0.1859(3) 0.2870(3) 0.0193(8) Uani 1 1 d . . .
N7 N 0.5859(4) 0.1242(4) 0.2736(4) 0.0257(10) Uani 1 1 d . . .
O1 O 0.5911(4) 0.1494(3) -0.0127(3) 0.0387(10) Uani 1 1 d . . .
O2 O 0.7874(4) 0.2893(3) 0.0423(3) 0.0361(9) Uani 1 1 d . . .
O3 O 0.8630(3) 0.5284(3) 0.4923(3) 0.0304(8) Uani 1 1 d . . .
O4 O 0.6539(4) 0.4736(4) 0.4742(4) 0.0595(15) Uani 1 1 d . . .
O5 O 0.8549(3) 0.4194(3) 0.2597(3) 0.0285(8) Uani 1 1 d . . .
H5 H 0.8666 0.4144 0.1990 0.043 Uiso 1 1 calc R . .
O6 O 0.6370(4) 0.3775(3) 0.2304(3) 0.0385(10) Uani 1 1 d . . .
H6 H 0.6638 0.4520 0.2580 0.058 Uiso 1 1 calc R . .
Cl3 Cl 0.54191(15) -0.09500(13) 0.29615(13) 0.0452(4) Uani 1 1 d . . .
O8 O 0.8192(4) -0.0236(3) 0.3148(3) 0.0324(9) Uani 1 1 d . . .
O9 O 0.3497(4) 0.1007(5) 0.4044(4) 0.0672(16) Uani 1 1 d D . .
O10 O 0.2876(8) -0.0047(5) 0.2271(4) 0.117(3) Uani 1 1 d D . .
O11 O 0.2520(8) 0.1640(4) 0.3061(4) 0.110(3) Uani 1 1 d D . .
O12 O 0.1403(5) 0.0029(9) 0.3355(7) 0.218(8) Uani 1 1 d D . .
O13 O 0.1446(7) 0.4012(8) 0.2180(6) 0.141(4) Uani 1 1 d D . .
O14 O 0.0499(4) 0.4608(3) 0.1167(3) 0.0442(10) Uani 1 1 d D . .
O15 O 0.0582(6) 0.2729(4) 0.0493(7) 0.123(3) Uani 1 1 d D . .
O16 O 0.2420(6) 0.4405(6) 0.0894(8) 0.167(5) Uani 1 1 d D . .
O17 O 0.9442(5) 0.8939(5) 0.1604(5) 0.0693(15) Uani 1 1 d . . .
H7 H 0.523(6) 0.079(6) 0.279(5) 0.034(17) Uiso 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
C1 C8 1.523(7) . ?
C1 C9 1.550(7) . ?
C1 C10 1.550(8) . ?
C1 C2 1.550(7) . ?
C2 C14 1.497(7) . ?
C2 N3 1.518(6) . ?
C2 H2 1.0000 . ?
C4 N3 1.498(6) . ?
C4 C19 1.507(7) . ?
C4 C5 1.552(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.530(7) . ?
C5 C12 1.533(7) . ?
C5 C9 1.554(8) . ?
C6 N7 1.484(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 N7 1.478(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O6 1.397(6) . ?
C9 O5 1.399(6) . ?
C10 O1 1.188(6) . ?
C10 O2 1.334(7) . ?
C11 O2 1.459(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O3 1.187(6) . ?
C12 O4 1.326(7) . ?
C13 O4 1.464(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N2 1.342(7) . ?
C14 C15 1.383(8) . ?
C15 C16 1.395(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(8) . ?
C17 H17 0.9500 . ?
C18 N2 1.348(7) . ?
C18 H18 0.9500 . ?
C19 N1 1.355(7) . ?
C19 C20 1.377(8) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(9) . ?
C22 H22 0.9500 . ?
C23 N1 1.332(7) . ?
C23 H23 0.9500 . ?
C30 N3 1.496(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl1 O12 1.362(5) . ?
Cl1 O11 1.378(4) . ?
Cl1 O9 1.413(4) . ?
Cl1 O10 1.414(5) . ?
Cl2 O16 1.344(5) . ?
Cl2 O15 1.399(5) . ?
Cl2 O14 1.415(4) . ?
Cl2 O13 1.470(6) . ?
Co1 N1 1.925(4) . ?
Co1 N2 1.945(4) . ?
Co1 N3 1.956(4) . ?
Co1 O8 1.961(4) . ?
Co1 N7 1.979(4) . ?
Co1 Cl3 2.2169(17) . ?
N7 H7 0.79(7) . ?
O5 H5 0.8400 . ?
O6 H6 0.8400 . ?
