#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101163.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_2101163
loop_
_publ_author_name
'Büttner, H. G.'
'Kearley, G. J.'
'Howard, C. J.'
'Fillaux, F.'
_publ_section_title
;
 Structure of the Hofmann clathrates Ni(NH₃)₂Ni(CN)₄.2C₆D₆
 and Zn(NH₃)₂Ni(CN)₄.2C₆H₆
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              431
_journal_page_last               435
_journal_paper_doi               10.1107/S0108768193013539
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H6 N6 Ni2,2(C6 D6)'
_chemical_formula_sum            'C16 H6 D12 N6 Ni2'
_chemical_formula_weight         423
_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                   7.2358(6)
_cell_length_b                   7.2358(6)
_cell_length_c                   8.3104(8)
_cell_volume                     435.11(7)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.884
_cod_data_source_file            al0564.cif
_cod_data_source_block           al0564a
_cod_original_cell_volume        435
_cod_database_code               2101163
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni(1) .00000 .00000 .00000 .0217(14)
Ni(2) .50000 .50000 .00000 .0217(14)
N(1) .2080(12) .2032(13) .0000 .0217(14)
N(2) .0000 .0000 .2493(17) .0217(14)
C(1) .318(2) .3219(18) .00000 .0217(14)
C(2) .00000 .500000 .3400(18) .061(4)
C(3) .1431(16) .4302(17) .4200(12) .075(5)
D(2) .00000 .50000 .2094(16) .062(4)
D(3) .260(2) .3733(18) .3547(18) .098(5)
H(4) .116(4) .067(2) .300(4) .102(14)
H(5) .067(2) .116(4) .300(4) .102(14)
H(6) .00000 .134(4) .300(4) .102(14)
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) D(2) 120
Ni(1) N(1) C(1) 177.1(10)
Ni(1) N(2) H(4) 113.46(17)
Ni(2) C(1) N(1) 177.0(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni(1) N(1) 2.104(9)
Ni(1) N(2) 2.072(14)
N(1) C(1) 1.169(16)
C(1) Ni(2) 1.844(14)
N(2) H(4) 1.06(3)
C(2) C(3) 1.330(13)
C(2) D(2) 1.09(2)
