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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/1/52/96/1529629.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_1529629
loop_
_publ_author_name
'Bernal, I.'
_publ_section_title
;
 ... Spontaneous resolution ... III(1). The structures and absolute
 configuration of (cis-alpha-(triethylenetetraamine)Co(NO2)2)Cl H2O (I),
 ((cis-bis-ethylenediamine Co(NO)2)2)Cl (II) and of K(trans-Co(NH3)2
 (NO2)4) (III)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              99
_journal_page_last               110
_journal_volume                  96
_journal_year                    1985
_chemical_formula_sum            'Co H6 K N6 O8'
_chemical_name_systematic        'K Co (N H3)2 (N O2)4'
_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                   11.275
_cell_length_b                   12.806
_cell_length_c                   6.696
_cell_volume                     966.820
_citation_journal_id_ASTM        ICHAA3
_cod_data_source_file            Bernal_ICHAA3_1985_1034.cif
_cod_data_source_block           H6Co1K1N6O8
_cod_original_cell_volume        966.8196
_cod_original_formula_sum        'H6 Co1 K1 N6 O8'
_cod_database_code               1529629
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
H3 H+1 0.0511 -0.1774 -0.1246 1 0.0
H1 H+1 0.1014 -0.2893 -0.0698 1 0.0
O6 O-2 -0.0547 -0.2415 -0.6465 1 0.0
N2 N-3 -0.1982 -0.3744 -0.4334 1 0.0
N5 N+3 -0.0191 -0.2277 -0.4774 1 0.0
O5 O-2 0.0473 -0.156 -0.4461 1 0.0
O4 O-2 -0.2514 -0.1601 -0.3469 1 0.0
O7 O-2 0.01 -0.4814 -0.4605 1 0.0
N1 N-3 0.0306 -0.2464 -0.0762 1 0.0
N6 N+3 0.0289 -0.422 -0.3205 1 0.0
O8 O-2 0.1204 -0.4327 -0.2254 1 0.0
O2 O-2 -0.0838 -0.43 0.0881 1 0.0
O1 O-2 -0.2577 -0.3971 -0.0217 1 0.0
Co1 Co+3 -0.0835 -0.3102 -0.2572 1 0.0
H4 H+1 -0.1872 -0.3483 -0.5682 1 0.0
O3 O-2 -0.2045 -0.159 -0.0361 1 0.0
K1 K+1 -0.3645 0.0235 -0.1866 1 0.0
H2 H+1 -0.0041 -0.2408 0.056 1 0.0
H6 H+1 -0.1876 -0.4496 -0.4323 1 0.0
H5 H+1 -0.2776 -0.3575 -0.3879 1 0.0
N4 N+3 -0.1923 -0.1966 -0.2062 1 0.0
N3 N+3 -0.1497 -0.3899 -0.0371 1 0.0
