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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101165.cif $
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#
# 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_2101165
loop_
_publ_author_name
'B\"uttner, H. G.'
'Kearley, G. J.'
'Howard, C. J.'
'Fillaux, F.'
_publ_section_title
;
 Structure of the Hofmann clathrates Ni(NH~3~)~2~Ni(CN)~4~.2C~6~D~6~
 and Zn(NH~3~)~2~Ni(CN)~4~.2C~6~H~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              431
_journal_page_last               435
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H18 N6 Ni Zn'
_chemical_formula_weight         418
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4'
_symmetry_space_group_name_H-M   'P 4/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   7.3294(3)
_cell_length_b                   7.3294(3)
_cell_length_c                   8.0722(4)
_cell_volume                     434
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.884
_[local]_cod_data_source_file    al0564.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn .00000 .00000 .00000 .0032(12)
Ni .50000 .50000 .00000 .0032(12)
N(1) .2088(10) .2076(10) .00000 .0032(12)
N(2) .00000 .00000 .2659(10) .0032(12)
C(1) .3220(14) .3237(14) .00000 .0032(12)
C(2) .00000 .50000 .3290(10) .0063(19)
C(3) .1475(10) .4304(10) .4145(7) .0081(16)
H(2) .00000 .50000 .195(2) .032(4)
H(3) .263(2) .3758(18) .3473(19) .027(4)
H(4) .116(3) .0672(16) .312(3) .038(9)
H(5) .0672(16) .116(2) .312(3) .038(9)
H(6) .00000 .134(3) .312(3) .038(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn N(1) 2.158(7)
Zn N(2) 2.146(8)
N(1) C(1) 1.188(13)
C(1) Ni 1.836(10)
N(2) H(4) 1.052(19)
C(2) C(3) 1.380(8)
C(2) H(2) 1.085(19)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(3) H(2) 120
Ni N(1) C(1) 179.2(7)
Ni N(2) H(4) 110.7(12)
Zn C(1) N(1) 179.0(9)
_cod_database_code 2101165