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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/21/1542123.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_1542123
loop_
_publ_author_name
'Hansson, M.'
'Boertin, O.'
_publ_section_title
;
 On the crystal structure of nitritopentamminechromium(III) chloride
;
_journal_name_full
'Acta Chemica Scandinavica (1-27,1973-42,1988)'
_journal_page_first              1689
_journal_page_last               1689
_journal_volume                  22
_journal_year                    1968
_chemical_formula_sum            'Cl2 Cr H15 N6 O2'
_chemical_name_systematic        '(Cr (O N O) (N H3)5 ) Cl2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3
_cell_length_b                   10.6
_cell_length_c                   7
_cell_volume                     986.860
_citation_journal_id_ASTM        ACSAA4
_cod_data_source_file            Hansson_ACSAA4_1968_1998.cif
_cod_data_source_block           H15Cl2Cr1N6O2
_cod_original_cell_volume        986.86
_cod_original_formula_sum        'H15 Cl2 Cr1 N6 O2'
_cod_database_code               1542123
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-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_occupancy
_atom_site_U_iso_or_equiv
N3 N-3 0.226 0.25 0.362 1 0.0
O2 O-2 0.32 0.25 0.66 1 0.0
O1 O-2 0.482 0.25 0.526 1 0.0
N5 N-3 0.399 0.25 0.663 1 0.0
N4 N-3 0.021 0.25 0.379 1 0.0
Cr1 Cr+3 0.107 0.25 0.175 1 0.0
N1 N-3 0.108 0.047 0.22 1 0.0
Cl1 Cl-1 0.358 0.999 0.172 1 0.0
N2 N+3 0.195 0.25 0.947 1 0.0