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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007772.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007772
loop_
_publ_author_name
'Ganesh, V.'
'Seshasayee, M.'
'Aravamudan, G.'
'Heijdenrijk, D.'
'Schenk, H.'
_publ_section_title
;
 Structure of hexaaquacobalt(II) dichloride bis(hexamethylenetetramine)*
 tetrahydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              949
_journal_page_last               951
_journal_paper_doi               10.1107/S0108270189009832
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     '[Co(H2O)6]Cl2.2C6H12N4.4H2O'
_chemical_formula_sum            'C12 Cl2 Co N8 O10'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.86
_cell_angle_beta                 105.08
_cell_angle_gamma                120.13
_cell_length_a                   9.508
_cell_length_b                   9.428
_cell_length_c                   9.309
_cell_volume                     694.910
_exptl_crystal_density_diffrn    1.305
_cod_original_formula_sum        'Co Cl2 O10 N8 C12'
_cod_database_code               9007772
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
Co 0.50000 0.50000 0.50000 0.02600
Cl 0.93580 0.75960 0.18760 0.06200
O1 0.69880 0.47090 0.62070 0.04900
O2 0.34450 0.32120 0.63900 0.05100
O3 0.44280 0.30490 0.38210 0.04300
O4 0.19860 0.14550 0.14940 0.08600
O5 0.71980 0.21960 0.80330 0.04900
N1 0.67460 0.22150 0.34070 0.03600
C1 0.65020 0.05340 0.39320 0.03800
N2 0.75730 0.01660 0.33370 0.03700
C2 0.93070 0.13710 0.38550 0.03900
N3 0.96120 0.30690 0.33400 0.03700
C3 0.84950 0.33770 0.39270 0.03900
N4 0.74530 0.20200 0.11360 0.03700
C4 0.71920 0.03570 0.16990 0.04100
C5 0.91940 0.31970 0.17050 0.04100
C6 0.63890 0.23630 0.17670 0.04200