#------------------------------------------------------------------------------
#$Date: 2014-02-26 11:09:30 +0100 (Wed 26 de Feb de 2014) $
#$Revision: 103177 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100874.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_8100874
loop_
_publ_author_name
'Horn, E.'
'Roy, T. G.'
'Hazari, S. K. S.'
'Dey, B. K.'
'Dey, L.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of trans-dinitrito(3,10-C-meso-3,5,7,7,10,12,14,
14-octamethyl-1,4,8,11-tetraazacyclotetradecane)cobalt(III) perchlorate, 
[Co(Me₈[14]ane)(NO₂)₂]ClO₄
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              71
_journal_page_last               72
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '[Co(Me8 [14]ane)(NO2 )2]ClO4'
_chemical_formula_sum            'C18 H40 Cl2 Co N6 O12'
_chemical_formula_weight         662.39
_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                107.88(9)
_cell_angle_beta                 100.59(9)
_cell_angle_gamma                105.98(6)
_cell_formula_units_Z            4
_cell_length_a                   8.838(6)
_cell_length_b                   10.768(8)
_cell_length_c                   7.933(9)
_cell_measurement_temperature    293
_cell_volume                     660(1)
_diffrn_ambient_temperature      293
_diffrn_orient_matrix_UB_11      0.11861
_diffrn_orient_matrix_UB_12      0.01193
_diffrn_orient_matrix_UB_13      0.04350
_diffrn_orient_matrix_UB_21      0.03158
_diffrn_orient_matrix_UB_22      0.10299
_diffrn_orient_matrix_UB_23      0.03344
_diffrn_orient_matrix_UB_31      -0.00955
_diffrn_orient_matrix_UB_32      0.01184
_diffrn_orient_matrix_UB_33      0.12721
_exptl_crystal_density_diffrn    1.665
_cod_database_code               8100874
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_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_Wyckoff_symbol
_atom_site_symmetry_multiplicity
Co 0.0000 0.5000 0.5000 0.02033(8) 1.0 Uani ? ? g 1
Cl 0.3858(2) 0.9498(2) 0.3587(2) 0.0521(4) 0.5 Uani ? ? i 2
O(1) 0.1435(2) 0.5119(2) 0.3459(2) 0.0302(4) 1.000 Uani d ? i 2
O(2) 0.233(1) 0.5912(8) 0.158(1) 0.077(3) 0.5 Uani ? ? i 2
O(2') 0.199(1) 0.5224(6) 0.103(1) 0.049(2) 0.5 Uani ? ? i 2
O(3) 0.3968(8) 0.8617(6) 0.4624(9) 0.083(2) 0.5 Uani ? ? i 2
O(4) 0.4629(6) 0.9234(7) 0.2187(7) 0.100(2) 0.5 Uani ? ? i 2
O(5) 0.2313(6) 0.9315(5) 0.2726(6) 0.071(1) 0.5 Uani ? ? i 2
O(6) 0.457(1) 1.0871(6) 0.486(1) 0.119(3) 0.5 Uani ? ? i 2
N(1) -0.1141(2) 0.2943(2) 0.3484(2) 0.0260(4) 1.000 Uani d ? i 2
N(4) -0.1756(2) 0.5248(2) 0.3259(2) 0.0244(4) 1.000 Uani d ? i 2
N(5') 0.143(1) 0.5952(9) 0.258(1) 0.060(3) 0.5 Uani ? ? i 2
N(5) 0.1054(8) 0.5366(6) 0.1966(8) 0.035(1) 0.5 Uani ? ? i 2
C(2) -0.2234(3) 0.2808(2) 0.1708(3) 0.0322(5) 1.000 Uani d ? i 2
C(3) -0.3119(2) 0.3849(2) 0.2121(3) 0.0295(5) 1.000 Uani d ? i 2
C(3') -0.4485(3) 0.3452(3) 0.3007(3) 0.0402(6) 1.000 Uani d ? i 2
C(5) -0.2354(3) 0.6439(2) 0.3959(3) 0.0310(5) 1.000 Uani d ? i 2
C(5') -0.3550(3) 0.6525(3) 0.2353(4) 0.0476(7) 1.000 Uani d ? i 2
C(6) -0.0888(3) 0.7817(2) 0.4891(3) 0.0344(6) 1.000 Uani d ? i 2
C(7) 0.0249(3) 0.8111(2) 0.6793(3) 0.0300(5) 1.000 Uani d ? i 2
C(7') -0.0709(3) 0.8049(2) 0.8220(3) 0.0360(6) 1.000 Uani d ? i 2
C(7'') 0.1544(3) 0.9596(2) 0.7483(4) 0.0428(6) 1.000 Uani d ? i 2
H(1) -0.1589 0.2997 0.0920 0.039 1.0 Uiso ? ? i 2
H(2) -0.3021 0.1887 0.1114 0.039 1.0 Uiso ? ? i 2
H(3) -0.1889 0.2642 0.4121 0.031 1.0 Uiso ? ? i 2
H(4) -0.1240 0.5463 0.2383 0.029 1.0 Uiso ? ? i 2
H(5) -0.3612 0.3886 0.0976 0.035 1.0 Uiso ? ? i 2
H(7) -0.4007 0.3606 0.4262 0.048 1.0 Uiso ? ? i 2
H(8) -0.5147 0.4009 0.2957 0.048 1.0 Uiso ? ? i 2
H(9) -0.5148 0.2495 0.2351 0.048 1.0 Uiso ? ? i 2
H(13) -0.2908 0.6296 0.4840 0.037 1.0 Uiso ? ? i 2
H(15) -0.4505 0.6610 0.2692 0.057 1.0 Uiso ? ? i 2
H(16) -0.3025 0.7315 0.2098 0.057 1.0 Uiso ? ? i 2
H(17) -0.3858 0.5702 0.1280 0.057 1.0 Uiso ? ? i 2
H(21) -0.0228 0.7841 0.4074 0.041 1.0 Uiso ? ? i 2
H(22) -0.1315 0.8550 0.5038 0.041 1.0 Uiso ? ? i 2
H(25) -0.0003 0.8110 0.9324 0.043 1.0 Uiso ? ? i 2
H(26) -0.1098 0.8806 0.8488 0.043 1.0 Uiso ? ? i 2
H(27) -0.1617 0.7194 0.7727 0.043 1.0 Uiso ? ? i 2
H(31) 0.1898 0.9980 0.8800 0.051 1.0 Uiso ? ? i 2
H(32) 0.2460 0.9552 0.7034 0.051 1.0 Uiso ? ? i 2
H(33) 0.1068 1.0169 0.7041 0.051 1.0 Uiso ? ? i 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O(1) 1.922(2) . . ?
Co N(1) 2.015(3) . . ?
Co N(4) 2.014(3) . . ?
Cl O(3) 1.445(8) . . ?
Cl O(4) 1.404(6) . . ?
Cl O(5) 1.340(5) . . ?
Cl O(6) 1.392(6) . . ?
Cl O(6) 1.90(1) . . ?
O(1) N(5') 1.30(1) . . ?
O(1) N(5) 1.298(7) . . ?
O(2) O(2') 0.677(9) . . ?
O(2) N(5') 1.22(1) . . ?
O(2) N(5) 1.26(1) . . ?
O(2') N(5') 1.49(1) . . ?
O(2') N(5) 1.22(1) . . ?
O(3) O(6) 1.19(1) . . ?
N(1) C(2) 1.495(3) . . ?
N(1) C(7) 1.536(3) . . ?
N(1) H(3) 0.95 . . no
N(4) C(3) 1.517(3) . . ?
N(4) C(5) 1.509(3) . . ?
N(4) H(4) 0.95 . . no
N(5') N(5) 0.618(9) . . ?
C(2) C(3) 1.525(4) . . ?
C(2) H(1) 0.95 . . no
C(2) H(2) 0.95 . . no
C(3) C(3') 1.532(4) . . ?
C(3) H(5) 0.95 . . no
C(3') H(7) 0.95 . . no
C(3') H(8) 0.95 . . no
C(3') H(9) 0.95 . . no
C(5) C(5') 1.543(4) . . ?
C(5) C(6) 1.531(3) . . ?
C(5) H(13) 0.95 . . no
C(5') H(15) 0.95 . . no
C(5') H(16) 0.95 . . no
C(5') H(17) 0.95 . . no
C(6) C(7) 1.536(4) . . ?
C(6) H(21) 0.95 . . no
C(6) H(22) 0.95 . . no
C(7) C(7') 1.539(4) . . ?
C(7) C(7'') 1.547(3) . . ?
C(7') H(25) 0.95 . . no
C(7') H(26) 0.95 . . no
C(7') H(27) 0.95 . . no
C(7'') H(31) 0.95 . . no
C(7'') H(32) 0.95 . . no
C(7'') H(33) 0.95 . . no
