#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202442.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_2202442
loop_
_publ_author_name
'You, Zhong-Lu'
'Qu, Yang'
'Liu, Wei-Sheng'
'Tan, Min-Yu'
'Zhu, Hai-Liang'
_publ_section_title
;
trans-Bis{2-[3-(cyclohexylamino)propyliminomethyl]phenolato-
\k^3^O,N,N'}cobalt(III) perchlorate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1038
_journal_page_last               m1040
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (C16 H23 N2 O)2] Cl O4'
_chemical_formula_moiety         'C32 H46 Co N4 O2 1+, Cl O4 1-'
_chemical_formula_sum            'C32 H46 Cl Co N4 O6'
_chemical_formula_weight         677.11
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.143(10)
_cell_angle_beta                 94.232(9)
_cell_angle_gamma                103.217(9)
_cell_formula_units_Z            1
_cell_length_a                   8.547(5)
_cell_length_b                   9.431(6)
_cell_length_c                   10.222(6)
_cell_measurement_temperature    298(2)
_cell_volume                     793.4(8)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.417
_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               2202442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 1.0000 1.0000 0.0000 0.0385(3) Uani d S 1 . . Co
Cl1 1.0000 0.5000 0.5000 0.0832(7) Uani d SD 1 . . Cl
N1 1.0069(4) 0.8041(4) -0.0741(3) 0.0410(9) Uani d . 1 . . N
N2 0.9874(4) 0.9328(4) 0.1815(3) 0.0403(9) Uani d . 1 . . N
H2 1.0346 1.0178 0.2349 0.048 Uiso calc R 1 . . H
O1 0.7746(3) 0.9567(3) -0.0367(3) 0.0400(7) Uani d . 1 . . O
O2 1.1381(11) 0.5758(10) 0.4375(9) 0.110(3) Uiso d PD 0.50 . . O
O3 0.8632(15) 0.5495(19) 0.4658(16) 0.215(7) Uiso d PD 0.50 . . O
O4 1.0488(13) 0.4996(11) 0.6319(9) 0.122(3) Uiso d PD 0.50 . . O
O5 0.9773(14) 0.3416(11) 0.4360(10) 0.138(4) Uiso d PD 0.50 . . O
C1 0.8975(5) 0.7203(5) -0.1588(4) 0.0429(11) Uani d . 1 . . C
H1 0.9196 0.6339 -0.1969 0.051 Uiso calc R 1 . . H
C2 0.7440(5) 0.7475(5) -0.2003(4) 0.0395(11) Uani d . 1 . . C
C3 0.6405(6) 0.6461(5) -0.2984(4) 0.0543(13) Uani d . 1 . . C
H3 0.6790 0.5726 -0.3441 0.065 Uiso calc R 1 . . H
C4 0.4850(6) 0.6539(6) -0.3272(5) 0.0537(13) Uani d . 1 . . C
H4 0.4175 0.5863 -0.3922 0.064 Uiso calc R 1 . . H
C5 0.4287(6) 0.7625(5) -0.2595(5) 0.0521(13) Uani d . 1 . . C
H5 0.3223 0.7677 -0.2790 0.063 Uiso calc R 1 . . H
C6 0.5262(5) 0.8633(5) -0.1638(4) 0.0457(12) Uani d . 1 . . C
H6 0.4852 0.9358 -0.1192 0.055 Uiso calc R 1 . . H
C7 0.6869(5) 0.8585(5) -0.1322(4) 0.0384(11) Uani d . 1 . . C
C8 1.1320(6) 0.7389(5) -0.0170(5) 0.0492(12) Uani d . 1 . . C
H8A 1.2369 0.8071 -0.0110 0.059 Uiso calc R 1 . . H
H8B 1.1356 0.6498 -0.0724 0.059 Uiso calc R 1 . . H
C9 1.0909(6) 0.7040(5) 0.1203(5) 0.0553(13) Uani d . 1 . . C
H9A 0.9842 0.6385 0.1120 0.066 Uiso calc R 1 . . H
H9B 1.1670 0.6518 0.1549 0.066 Uiso calc R 1 . . H
C10 1.0934(6) 0.8353(5) 0.2193(5) 0.0529(13) Uani d . 1 . . C
H10A 1.0627 0.8003 0.3017 0.063 Uiso calc R 1 . . H
H10B 1.2037 0.8940 0.2361 0.063 Uiso calc R 1 . . H
C11 0.8212(5) 0.8976(5) 0.2272(4) 0.0453(12) Uani d . 1 . . C
H11 0.7620 0.9632 0.1885 0.054 Uiso calc R 1 . . H
C12 0.7255(6) 0.7406(5) 0.1780(4) 0.0503(13) Uani d . 1 . . C
H12A 0.7275 0.7201 0.0832 0.060 Uiso calc R 1 . . H
H12B 0.7734 0.6712 0.2204 0.060 Uiso calc R 1 . . H
C13 0.5524(6) 0.7248(6) 0.2110(5) 0.0615(15) Uani d . 1 . . C
H13A 0.5042 0.7925 0.1662 0.074 Uiso calc R 1 . . H
H13B 0.4901 0.6259 0.1798 0.074 Uiso calc R 1 . . H
C14 0.5469(6) 0.7565(7) 0.3587(5) 0.0689(16) Uani d . 1 . . C
H14A 0.5842 0.6820 0.4022 0.083 Uiso calc R 1 . . H
H14B 0.4361 0.7512 0.3769 0.083 Uiso calc R 1 . . H
C15 0.6509(7) 0.9069(6) 0.4151(5) 0.0694(16) Uani d . 1 . . C
H15A 0.6031 0.9821 0.3829 0.083 Uiso calc R 1 . . H
H15B 0.6537 0.9183 0.5108 0.083 Uiso calc R 1 . . H
C16 0.8209(6) 0.9276(6) 0.3768(4) 0.0556(14) Uani d . 1 . . C
H16A 0.8740 0.8614 0.4191 0.067 Uiso calc R 1 . . H
H16B 0.8812 1.0274 0.4076 0.067 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0395(5) 0.0310(5) 0.0443(5) 0.0068(4) 0.0056(4) 0.0042(4)
Cl1 0.0609(13) 0.124(2) 0.0680(14) 0.0309(13) 0.0058(11) 0.0085(14)
N1 0.047(2) 0.032(2) 0.044(2) 0.0118(18) 0.0086(18) -0.0021(18)
N2 0.037(2) 0.032(2) 0.051(2) 0.0068(16) 0.0035(17) 0.0085(18)
O1 0.0393(17) 0.0310(16) 0.0473(17) 0.0065(13) 0.0009(13) 0.0014(14)
C1 0.051(3) 0.030(2) 0.049(3) 0.012(2) 0.010(2) 0.002(2)
C2 0.039(3) 0.034(2) 0.042(3) 0.002(2) 0.008(2) 0.005(2)
C3 0.069(4) 0.041(3) 0.047(3) 0.006(3) -0.001(3) 0.000(2)
C4 0.054(3) 0.052(3) 0.047(3) 0.000(3) -0.004(2) 0.003(3)
C5 0.043(3) 0.056(3) 0.057(3) 0.010(3) 0.002(2) 0.010(3)
C6 0.039(3) 0.042(3) 0.054(3) 0.010(2) 0.001(2) 0.000(2)
C7 0.042(3) 0.034(3) 0.038(2) 0.005(2) 0.007(2) 0.008(2)
C8 0.049(3) 0.035(3) 0.064(3) 0.010(2) 0.008(2) 0.002(2)
C9 0.053(3) 0.041(3) 0.074(3) 0.011(2) 0.004(3) 0.021(3)
C10 0.053(3) 0.044(3) 0.061(3) 0.005(2) 0.006(2) 0.020(3)
C11 0.046(3) 0.047(3) 0.046(3) 0.013(2) 0.012(2) 0.009(2)
C12 0.051(3) 0.049(3) 0.048(3) 0.004(2) 0.011(2) 0.009(2)
C13 0.052(3) 0.058(3) 0.069(3) 0.000(3) 0.007(3) 0.015(3)
C14 0.058(3) 0.080(4) 0.072(4) 0.011(3) 0.025(3) 0.022(3)
C15 0.081(4) 0.078(4) 0.055(3) 0.024(3) 0.022(3) 0.015(3)
C16 0.067(3) 0.051(3) 0.046(3) 0.009(3) 0.009(2) 0.003(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 2_775 1.876(3) ?
Co1 O1 . 1.876(3) ?
Co1 N1 . 1.936(4) ?
Co1 N1 2_775 1.936(4) ?
Co1 N2 . 2.026(3) ?
Co1 N2 2_775 2.026(4) ?
Cl1 O4 . 1.383(9) ?
Cl1 O3 . 1.390(12) ?
Cl1 O2 . 1.462(8) ?
Cl1 O5 . 1.529(10) ?
N1 C1 . 1.283(5) ?
N1 C8 . 1.465(6) ?
N2 C10 . 1.490(6) ?
N2 C11 . 1.503(5) ?
N2 H2 . 0.910 ?
O1 C7 . 1.324(5) ?
C1 C2 . 1.436(6) ?
C1 H1 . 0.930 ?
C2 C7 . 1.395(6) ?
C2 C3 . 1.407(6) ?
C3 C4 . 1.360(7) ?
C3 H3 . 0.930 ?
C4 C5 . 1.372(7) ?
C4 H4 . 0.930 ?
C5 C6 . 1.369(6) ?
C5 H5 . 0.930 ?
C6 C7 . 1.400(6) ?
C6 H6 . 0.930 ?
C8 C9 . 1.522(6) ?
C8 H8A . 0.970 ?
C8 H8B . 0.970 ?
C9 C10 . 1.508(7) ?
C9 H9A . 0.970 ?
C9 H9B . 0.970 ?
C10 H10A . 0.970 ?
C10 H10B . 0.970 ?
C11 C16 . 1.525(6) ?
C11 C12 . 1.530(6) ?
C11 H11 . 0.980 ?
C12 C13 . 1.519(6) ?
C12 H12A . 0.970 ?
C12 H12B . 0.970 ?
C13 C14 . 1.514(7) ?
C13 H13A . 0.970 ?
C13 H13B . 0.970 ?
C14 C15 . 1.519(7) ?
C14 H14A . 0.970 ?
C14 H14B . 0.970 ?
C15 C16 . 1.508(7) ?
C15 H15A . 0.970 ?
C15 H15B . 0.970 ?
C16 H16A . 0.970 ?
C16 H16B . 0.970 ?