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#$Date: 2015-07-11 16:59:29 +0300 (Sat, 11 Jul 2015) $
#$Revision: 145098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/36/4343656.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_4343656
loop_
_publ_author_name
'Fergusson, J.E.'
'Robinson, W.T.'
'Love, J.L.'
_publ_section_title
;
 The crystal and molecular structure of dinitrogenpentaammineosmium(II)
 chloride, (Os (N H3)5 N2)1 Cl2, and related ruthenium complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1662
_journal_page_last               1666
_journal_volume                  11
_journal_year                    1972
_chemical_formula_sum            'Cl2 H9 N7 Os'
_chemical_name_systematic        '(Os (N H3)5 N2)1 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                   13.575
_cell_length_b                   10.465
_cell_length_c                   6.873
_cell_volume                     976.395
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Fergusson_INOCAJ_1972_1727.cif
_cod_data_source_block           Cl2H9N7Os1
_cod_original_cell_volume        976.3947
_cod_chemical_formula_sum_orig   'Cl2 H9 N7 Os1'
_cod_database_code               4343656
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 0.007 0.25 0.425 1 0.0
N6 N-3 0.1087 0.045 0.189 1 0.0
H4 H+1 0.216 0.338 0.49 1 0.0
Cl1 Cl-1 0.1409 0.0004 0.6833 1 0.0
H1 H+1 0.051 0.25 0.565 1 0.0
H5 H+1 0.289 0.25 0.026 1 0.0
Os1 Os+2 0.10523 0.25 0.18327 1 0.0
N1 N 0.0043 0.25 0.0047 1 0.0
N2 N -0.056 0.25 -0.108 1 0.0
H6 H+1 0.204 0.338 -0.134 1 0.0
H2 H+1 -0.041 0.338 0.42 1 0.0
H3 H+1 0.296 0.25 0.318 1 0.0
N4 N-3 0.222 0.25 0.395 1 0.0
N5 N-3 0.212 0.25 -0.041 1 0.0