#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101532.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
loop_
_publ_author_name
'Düpre, Y.'
'Bartscherer, E.'
'Maas, O.'
'Sander, J.'
'Hegetschweiler, K.'
_publ_section_title
;
Crystal structure of carbonato[tris(2-aminoethyl)amine]cobalt(III) 
chloride dihydrate, [Co(tren)CO₃]Cl · 2 H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              405
_journal_page_last               405
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C7 H22 Cl Co N4 O5'
_chemical_formula_weight         336.66
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.225(2)
_cell_length_b                   14.354(3)
_cell_length_c                   16.926(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2727.2(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.640
_refine_ls_R_factor_obs          0.0380
_refine_ls_wR_factor_obs         0.0987
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               8101532
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'
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_
_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) . ?
