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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/1/53/10/1531063.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_1531063
loop_
_publ_author_name
'Akashi, H.'
'Nishiura, M.'
'Shibahara, T.'
'Mori, M.'
_publ_section_title
;
 Effect of outer sphere anions on the structure and color of
 nitrosylpentaamminechromium complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              290
_journal_page_last               295
_journal_volume                  331
_journal_year                    2002
_chemical_formula_sum            'Cl2 Cr H12 N6 O5'
_chemical_name_systematic        '(Cr (N O) (N H3)5) Cl (Cl O4)'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6986
_cell_length_b                   7.6986
_cell_length_c                   9.9566
_cell_volume                     590.112
_citation_journal_id_ASTM        ICHAA3
_cod_data_source_file            Akashi_ICHAA3_2002_289.cif
_cod_data_source_block           Cl2Cr1H12N6O5
_cod_original_cell_volume        590.1122
_cod_original_formula_sum        'Cl2 Cr1 H12 N6 O5'
_cod_database_code               1531063
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x,z
-x+1/2,-y+1/2,z
y,-x+1/2,z
x+1/2,-y,-z
y+1/2,x+1/2,-z
-x,y+1/2,-z
-y,-x,-z
-x,-y,-z
y-1/2,-x,-z
x-1/2,y-1/2,-z
-y,x-1/2,-z
-x-1/2,y,z
-y-1/2,-x-1/2,z
x,-y-1/2,z
y,x,z
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
O4 O-2 0.75 0.25 0.368 0.4 0.0
H2 H+1 0.0335 0.0335 0.7146 1 0.0
O1 O-2 0.25 0.25 0.1072 1 0.0
N2 N-3 0.25 0.25 0.6019 1 0.0
O3 O-2 0.61 0.11 0.5 0.4 0.0
Cl2 Cl-1 0.25 0.75 0 1 0.0
Cr1 Cr+3 0.25 0.25 0.8167 1 0.0
O2 O-2 0.75 0.378 0.587 0.4 0.0
H1 H+1 0.0963 -0.0447 0.8507 1 0.0
N1 N+1 0.25 0.25 0.989 1 0.0
Cl1 Cl+7 0.75 0.25 0.5 1 0.0
N3 N-3 0.057 0.057 0.806 1 0.0
