#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101532.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_8101532
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year      1999
_publ_section_title
;
 Crystal Structure of Carbonato[tris(2-aminoethyl)amine]cobalt(III) chloride-Dih
;
loop_
_publ_author_name
  'D\"upre, Y.'
  'Bartscherer, E.'
  'Maas, O.'
  'Sander, J.'
  'Hegetschweiler, K.'
_chemical_formula_sum  'C7 H22 Cl Co N4 O5'
_chemical_formula_weight  336.66
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
_cell_length_a  11.225(2)
_cell_length_b  14.354(3)
_cell_length_c  16.926(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2727.2(9)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.640
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0380
_refine_ls_wR_factor_obs  0.0987
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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16843(3) 0.20173(3) 0.32550(2) 0.0150(2) Uani 1 8 d . . .
Cl Cl 0.13831(8) 0.14786(6) 0.04798(5) 0.0361(3) Uani 1 8 d . . .
O1 O 0.30309(19) 0.19664(14) 0.25428(13) 0.0199(5) Uani 1 8 d . . .
O2 O 0.18558(18) 0.31589(15) 0.26776(13) 0.0234(5) Uani 1 8 d . . .
O3 O 0.3407(2) 0.32698(18) 0.18329(14) 0.0305(6) Uani 1 8 d . . .
N1 N 0.1723(2) 0.07897(18) 0.37248(14) 0.0190(6) Uani 1 8 d . . .
N2 N 0.0328(2) 0.22905(19) 0.39231(17) 0.0200(6) Uani 1 8 d . . .
N3 N 0.0672(3) 0.14530(19) 0.24343(16) 0.0209(6) Uani 1 8 d . . .
C1 C 0.2796(3) 0.2826(2) 0.23179(18) 0.0196(7) Uani 1 8 d . . .
C3 C 0.0717(3) 0.0681(2) 0.43093(19) 0.0235(7) Uani 1 8 d . . .
N4 N 0.2793(2) 0.2403(2) 0.40835(17) 0.0226(6) Uani 1 8 d . . .
C4 C 0.0570(3) 0.0421(2) 0.2554(2) 0.0273(7) Uani 1 8 d . . .
C5 C 0.1615(3) 0.0127(2) 0.3051(2) 0.0268(8) Uani 1 8 d . . .
C2 C -0.0248(3) 0.1400(2) 0.4162(2) 0.0246(7) Uani 1 8 d . . .
C6 C 0.2916(3) 0.0719(2) 0.4124(2) 0.0266(7) Uani 1 8 d . . .
C7 C 0.3103(3) 0.1599(3) 0.4596(2) 0.0312(8) Uani 1 8 d . . .
O4 O 0.2069(3) 0.4752(2) 0.11946(19) 0.0425(7) Uani 1 8 d . . .
O5 O 0.0117(3) 0.1752(2) 0.6274(2) 0.0504(9) Uani 1 8 d . . .
H1 H 0.069(9) 0.152(6) 0.677(5) 0.15(3) Uiso 1 8 d . . .
H2 H 0.103(3) 0.075(2) 0.4822(19) 0.014(8) Uiso 1 8 d . . .
H3 H -0.077(3) 0.119(2) 0.377(2) 0.024(9) Uiso 1 8 d . . .
H4 H 0.061(3) 0.012(2) 0.204(2) 0.026(9) Uiso 1 8 d . . .
H5 H 0.040(4) 0.005(3) 0.424(3) 0.051(12) Uiso 1 8 d . . .
H6 H -0.016(3) 0.029(3) 0.280(2) 0.029(9) Uiso 1 8 d . . .
H7 H -0.072(3) 0.148(3) 0.463(2) 0.032(10) Uiso 1 8 d . . .
H8 H 0.243(3) 0.015(2) 0.2708(18) 0.017(8) Uiso 1 8 d . . .
H9 H -0.018(4) 0.259(3) 0.367(2) 0.030(10) Uiso 1 8 d . . .
H10 H 0.394(3) 0.160(2) 0.4773(19) 0.024(8) Uiso 1 8 d . . .
H11 H 0.264(4) 0.159(3) 0.503(2) 0.031(10) Uiso 1 8 d . . .
H12 H 0.355(3) 0.069(2) 0.373(2) 0.026(9) Uiso 1 8 d . . .
H13 H 0.290(4) 0.020(3) 0.447(2) 0.040(11) Uiso 1 8 d . . .
H14 H 0.149(4) -0.046(3) 0.325(2) 0.038(11) Uiso 1 8 d . . .
H15 H 0.105(4) 0.154(3) 0.199(2) 0.032(10) Uiso 1 8 d . . .
H16 H 0.251(4) 0.287(3) 0.436(2) 0.029(10) Uiso 1 8 d . . .
H17 H 0.251(4) 0.437(3) 0.137(3) 0.039(13) Uiso 1 8 d . . .
H18 H -0.003(4) 0.168(3) 0.239(2) 0.035(11) Uiso 1 8 d . . .
H19 H 0.338(4) 0.263(3) 0.387(2) 0.029(11) Uiso 1 8 d . . .
H20 H 0.050(4) 0.260(3) 0.433(2) 0.040(12) Uiso 1 8 d . . .
H21 H 0.252(4) 0.511(4) 0.102(3) 0.054(16) Uiso 1 8 d . . .
H22 H 0.045(5) 0.207(4) 0.610(3) 0.049(18) Uiso 1 8 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0117(3) 0.0144(3) 0.0187(3) 0.00057(14) 0.00120(14) 0.00041(15)
Cl 0.0346(5) 0.0421(5) 0.0317(5) 0.0100(4) 0.0029(3) 0.0049(4)
O1 0.0160(10) 0.0178(11) 0.0258(11) 0.0027(9) 0.0048(9) 0.0029(9)
O2 0.0208(11) 0.0173(11) 0.0320(13) 0.0039(9) 0.0071(9) 0.0030(9)
O3 0.0269(13) 0.0243(13) 0.0404(15) 0.0088(11) 0.0136(10) 0.0014(10)
N1 0.0175(13) 0.0187(13) 0.0207(13) 0.0018(10) 0.0024(10) 0.0021(10)
N2 0.0147(13) 0.0208(14) 0.0245(14) -0.0021(13) -0.0004(12) 0.0030(11)
N3 0.0172(15) 0.0228(14) 0.0227(14) 0.0006(11) -0.0007(11) 0.0036(12)
C1 0.0170(16) 0.0202(15) 0.0216(16) 0.0014(13) 0.0004(12) -0.0025(13)
C3 0.0233(17) 0.0243(17) 0.0230(17) 0.0019(13) 0.0066(13) -0.0020(14)
N4 0.0133(14) 0.0271(15) 0.0274(15) -0.0032(13) 0.0006(11) -0.0038(12)
C4 0.0290(19) 0.0226(17) 0.0302(18) -0.0059(14) 0.0021(15) -0.0073(15)
C5 0.035(2) 0.0158(17) 0.0296(17) -0.0031(15) 0.0018(14) -0.0001(14)
C2 0.0165(16) 0.0293(18) 0.0281(17) -0.0001(14) 0.0054(14) -0.0039(14)
C6 0.0196(16) 0.0302(18) 0.0302(17) 0.0081(15) -0.0006(14) 0.0049(15)
C7 0.0219(19) 0.043(2) 0.0283(19) 0.0031(16) -0.0087(15) -0.0014(16)
O4 0.0333(15) 0.0361(16) 0.0582(18) 0.0084(14) -0.0070(14) 0.0014(15)
O5 0.0280(16) 0.0374(17) 0.086(3) 0.0025(18) -0.0146(16) -0.0029(14)
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
Co1 O2 1.918(2) . ?
Co1 N1 1.934(3) . ?
Co1 O1 1.935(2) . ?
Co1 N2 1.937(3) . ?
Co1 N4 1.954(3) . ?
Co1 N3 1.969(3) . ?
Co1 C1 2.329(3) . ?
O1 C1 1.318(4) . ?
O2 C1 1.309(4) . ?
O3 C1 1.245(4) . ?
O3 O4 2.820(4) . ?
O3 N2 5.142(3) . ?
N1 C5 1.490(4) . ?
N1 C6 1.504(4) . ?
N1 C3 1.509(4) . ?
N2 C2 1.488(4) . ?
N3 C4 1.500(4) . ?
C3 C2 1.517(5) . ?
N4 C7 1.484(5) . ?
C4 C5 1.504(5) . ?
C6 C7 1.510(5) . ?