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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/66/2106658.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2106658
loop_
_publ_author_name
'Bonapace, J.A.P.'
'Mandel, N.S.'
_publ_section_title
;
 Trans-dichlorotetraamminecobalt(III) bisulfate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2540
_journal_page_last               2542
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'Cl2 Co H13 N4 O4 S'
_chemical_name_systematic        'Co Cl2 (N H3)4 H S O4'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.815
_cell_length_b                   18.639
_cell_length_c                   5.934
_cell_volume                     974.973
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Bonapace_ACBCAR_1975_88.cif
_cod_data_source_block           H13Cl2Co1N4O4S1
_cod_original_cell_volume        974.9727
_cod_original_formula_sum        'H13 Cl2 Co1 N4 O4 S1'
_cod_database_code               2106658
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H7 H+1 0.038 0.261 0.315 1 0.0
N2 N-3 0.0741 0.4186 -0.03 1 0.0
H12 H+1 0.362 0.31 0.448 0.5 0.0
N3 N-3 0.0194 0.3118 0.2833 1 0.0
Cl2 Cl-1 0.2171 0.4329 0.4255 1 0.0
O1 O-2 0.1416 0.0308 0.2905 1 0.0
H14 H+1 0.29 0.288 0.473 0.5 0.0
Cl1 Cl-1 0.1824 0.2689 -0.1308 1 0.0
O2 O-2 0.3371 0.1161 0.3661 1 0.0
H8 H+1 -0.062 0.314 0.179 1 0.0
H2 H+1 0.361 0.437 -0.059 1 0.0
H3 H+1 0.421 0.36 -0.105 1 0.0
O3 O-2 0.0763 0.152 0.3951 1 0.0
H13 H+1 0.427 0.302 0.318 0.5 0.0
H11 H+1 0.261 0.247 0.371 0.5 0.0
O4 O-2 0.1773 0.0737 0.6706 1 0.0
H6 H+1 0.024 0.392 -0.145 1 0.0
H1 H+1 0.46 0.398 0.123 1 0.0
H10 H+1 0.403 0.268 0.232 0.5 0.0
H15 H+1 0.312 0.239 0.264 0.5 0.0
N1 N-3 0.3837 0.3926 0.0088 1 0.0
Co1 Co+3 0.2 0.3523 0.144 1 0.0
H16 H+1 0.25 0.035 0.7 1 0.0
S1 S+6 0.184 0.0944 0.4145 1 0.0
H5 H+1 0.008 0.441 0.067 1 0.0
H4 H+1 0.14 0.454 -0.094 1 0.0
H9 H+1 -0.004 0.336 0.412 1 0.0
N4 N-3 0.3243 0.2857 0.3248 1 0.0
