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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/2/10/63/2106335.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_2106335
loop_
_publ_author_name
'Heger, G.'
'Deiseroth, H.J.'
'Schulz, H.'
_publ_section_title
;
 Combined X-ray and neutron diffraction study of K2 (Pt (CN)4 X0.3 .3H2 O
 with X= Br, Cl (KCP) between 31 K and room temperature
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              725
_journal_page_last               731
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'C4 Br0.3 D5.78 K2 N4 O2.89 Pt'
_chemical_name_systematic        'K2 (Pt (C N)4) Br0.3 (D2 O)2.89'
_space_group_IT_number           99
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.897
_cell_length_b                   9.897
_cell_length_c                   5.784
_cell_volume                     566.546
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Heger_ACBCAR_1978_1442.cif
_cod_data_source_block           C4D5.78Br0.3K2N4O2.89Pt1
_cod_original_cell_volume        566.5463
_cod_original_formula_sum        'C4 D5.78 Br0.3 K2 N4 O2.89 Pt1'
_cod_database_code               2106335
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z
-y,-x,z
x,-y,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
O3 O-2 0.5 0.5 0.385 0.39 0.0
N2 N-3 0.2254 0.2254 0.491 1 0.0
O2 O-2 0.3395 0.3395 -0.064 0.85 0.0
D1 D+1 0.4263 0 0.7 1 0.0
Pt1 Pt+2 0 0 0 1 0.0
Br1 Br-1 0.5 0.5 0.503 0.6 0.0
O1 O-2 0.5 0 0.595 1 0.0
N1 N-3 0.3184 0 0.009 1 0.0
C2 C+2 0.1428 0.1428 0.499 1 0.0
K1 K+1 0.1936 0.5 0.258 1 0.0
D2 D+1 0.402 0.363 0.837 0.46 0.0
D4 D+1 0.472 0.472 0.269 0.1 0.0
Pt2 Pt+2 0 0 0.5 1 0.0
D3 D+1 0.292 0.286 0.844 0.45 0.0
D5 D+1 0.452 0.452 0.542 0.18 0.0
C1 C+2 0.2015 0 0.006 1 0.0
