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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/10/2311080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311080
loop_
_publ_author_name
'Pierrot, M.'
'Kern, R.'
'Weiss, R.'
_publ_section_title
;
 Structure cristalline de l'acide ferrocyanhydrique, H4 (Fe (C N)6)
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              425
_journal_page_last               428
_journal_volume                  20
_journal_year                    1966
_chemical_formula_sum            'C6 H4 Fe N6'
_chemical_name_systematic        'H4 (Fe (C N)6)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.25
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.94
_cell_length_b                   11.34
_cell_length_c                   6.13
_cell_volume                     465.441
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Pierrot_ACCRA9_1966_1763.cif
_cod_data_source_block           C6H4Fe1N6
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'C6 H4 Fe1 N6'
_cod_database_code               2311080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-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
C1 C+2 0.195 -0.0792 0.2245 1 0.0
N1 N-3 0.3204 -0.1256 0.3592 1 0.0
C3 C+2 0.043 0.1357 0.1903 1 0.0
N3 N-3 0.0683 0.219 0.3021 1 0.0
H1 H+1 0.114 0.297 0.446 1 0.0
C2 C+2 -0.2027 -0.0505 0.1308 1 0.0
N2 N-3 -0.3248 -0.08 0.2119 1 0.0
Fe1 Fe+2 0 0 0 1 0.0
H2 H+1 0.558 -0.103 0.296 1 0.0
