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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/1/53/46/1534650.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_1534650
loop_
_publ_author_name
'Liu, X.-H.'
'Kroll, P.'
'Dronskowski, R.'
_publ_section_title
;
 Crystal structure, magnetic properties, and electronic structure of Ni (N
 C N H2)4 Cl2 and Co (N C N H2)4 Cl2
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1682
_journal_page_last               1686
_journal_volume                  627
_journal_year                    2001
_chemical_formula_sum            'C4 H8 Cl2 N8 Ni'
_chemical_name_systematic        '(Ni (N C N H2)4) Cl2'
_space_group_IT_number           229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   12.5931
_cell_length_b                   12.5931
_cell_length_c                   12.5931
_cell_volume                     1997.091
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Liu_ZAACAB_2001_16.cif
_cod_data_source_block           C4H8Cl2N8Ni1
_cod_original_formula_sum        'C4 H8 Cl2 N8 Ni1'
_cod_database_code               1534650
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
z,x,y
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-y+1/2,z+1/2,x+1/2
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y+1/2,-z+1/2,x+1/2
z+1/2,y+1/2,x+1/2
y+1/2,z+1/2,-x+1/2
-z+1/2,y+1/2,-x+1/2
z+1/2,-y+1/2,-x+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
Ni1 Ni+2 0 0.5 0 1 0.0
H1 H+1 0.183 0 0.2666 1 0.0
N1 N-1 0.38499 0 0.38499 1 0.0
Cl1 Cl-1 0 0.30281 0 1 0.0
N2 N-1 0.2497 0.0252 0.2497 0.5 0.0
C1 C 0.32203 0 0.32203 1 0.0
