#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013063.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_2013063
loop_
_publ_author_name
'Shen, Liang'
'Jing, Zhi Min'
_publ_section_title
;
catena-Poly[tris(ethylenediamine-\k^2^N)nickel(II)
[[trithiocyanato-\k^3^N-sodium(I)]-\m-aqua-\k^2^O:O]]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m591
_journal_page_last               m592
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni (C2 H8 N2)3] [Na (N C S)3 (H2 O)]'
_chemical_formula_moiety         'C6 H24 N6 Ni 2+ , C3 H2 N3 Na O S3 2-'
_chemical_formula_sum            'C9 H26 N9 Na Ni O S3'
_chemical_formula_weight         454.27
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   11.5880(10)
_cell_length_b                   11.5880(10)
_cell_length_c                   17.177(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1997.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.511
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2013063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni 0.6667 0.3333 0.37758(3) 0.0361(3) Uani d S 1 . . Ni
Na 1.0000 0.0000 0.37356(10) 0.0324(4) Uani d S 1 . . Na
S 0.52065(11) -0.13980(11) 0.36888(5) 0.0669(4) Uani d . 1 . . S
O1 1.0000 0.0000 0.2500 0.086(2) Uani d S 1 . . O
O2 1.0000 0.0000 0.5000 0.0611(16) Uani d S 1 . . O
N1 0.8306(3) 0.3599(3) 0.30894(14) 0.0475(7) Uani d . 1 . . N
H1A 0.8067 0.3456 0.2585 0.057 Uiso calc R 1 . . H
H1B 0.8984 0.4441 0.3139 0.057 Uiso calc R 1 . . H
N2 0.7250(3) 0.2179(3) 0.44568(14) 0.0489(7) Uani d . 1 . . N
H2A 0.7226 0.2348 0.4966 0.059 Uiso calc R 1 . . H
H2B 0.6693 0.1305 0.4373 0.059 Uiso calc R 1 . . H
N3 0.7892(5) -0.0666(5) 0.3746(3) 0.1108(16) Uani d . 1 . . N
C1 0.8732(4) 0.2664(4) 0.33454(19) 0.0604(10) Uani d . 1 . . C
H1C 0.9646 0.2983 0.3187 0.072 Uiso calc R 1 . . H
H1D 0.8172 0.1798 0.3110 0.072 Uiso calc R 1 . . H
C2 0.8622(4) 0.2550(4) 0.4223(2) 0.0602(10) Uani d . 1 . . C
H2C 0.8826 0.1878 0.4401 0.072 Uiso calc R 1 . . H
H2D 0.9254 0.3394 0.4459 0.072 Uiso calc R 1 . . H
C3 0.6769(5) -0.0970(4) 0.3715(2) 0.0666(11) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni 0.0398(3) 0.0398(3) 0.0285(3) 0.01992(15) 0.000 0.000
Na 0.0272(6) 0.0272(6) 0.0427(10) 0.0136(3) 0.000 0.000
S 0.0730(7) 0.0755(7) 0.0499(5) 0.0355(6) -0.0101(4) 0.0023(5)
O1 0.102(4) 0.102(4) 0.053(4) 0.0509(19) 0.000 0.000
O2 0.067(2) 0.067(2) 0.050(3) 0.0333(12) 0.000 0.000
N1 0.0514(17) 0.0565(18) 0.0376(12) 0.0292(14) 0.0049(12) 0.0044(12)
N2 0.0569(17) 0.0529(16) 0.0374(12) 0.0279(15) -0.0007(12) 0.0035(12)
N3 0.074(3) 0.081(3) 0.179(5) 0.039(2) 0.007(3) 0.005(3)
C1 0.074(3) 0.081(3) 0.0471(18) 0.054(2) 0.0100(18) 0.0084(18)
C2 0.067(2) 0.081(3) 0.0505(19) 0.050(2) -0.0030(17) 0.0057(18)
C3 0.075(3) 0.044(2) 0.081(3) 0.030(2) 0.005(2) -0.0004(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni N1 . 2.123(3) yes
Ni N2 . 2.125(3) yes
Na O1 . 2.1224(18) yes
Na O2 . 2.1719(18) yes
Na N3 . 2.163(5) yes
S C3 . 1.621(5) ?
N1 C1 . 1.465(4) ?
N2 C2 . 1.480(5) ?
N3 C3 . 1.167(5) ?
C1 C2 . 1.514(5) ?
N1 H1A . 0.90 ?
N1 H1B . 0.90 ?
N2 H2A . 0.90 ?
N2 H2B . 0.90 ?
C1 H1C . 0.97 ?
C1 H1D . 0.97 ?
C2 H2C . 0.97 ?
C2 H2D . 0.97 ?