#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011380.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_2011380
loop_
_publ_author_name
'Schur, Michael'
'Bensch, Wolfgang'
_publ_section_title
;
[Ni(C~2~H~8~N~2~)~3~]~2~.SbS~4~.NO~3~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1107
_journal_page_last               1108
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni(C2 H8 N2 )3 ]2 (SbS4 )(NO 3) '
_chemical_formula_moiety         '2C6 H24 N6 Ni 2+ , SbS4 3- , NO3 - '
_chemical_formula_sum            'C12 H48 N13 Ni2 O3 S4 Sb'
_chemical_formula_weight         790.04
_chemical_name_common
;
tris(ethylenediamine)-nickel(II)tetrathioantimonate nitrate
;
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.276(2)
_cell_length_b                   10.276(2)
_cell_length_c                   30.249(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3194.3(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.643
_[local]_cod_chemical_formula_sum_orig 'C12 H48 N13  Ni2 O3 S4 Sb'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
Sb1 .0000 .0000 .0000 .02445(15) Uani d S 1 . . Sb
S1 .15240(13) -.10100(14) .04498(4) .0378(3) Uani d . 1 . . S
Ni1 .0000 .5000 .04330(2) .0340(2) Uani d S 1 . . Ni
N1 -.1145(5) .4011(4) .09060(10) .0460(10) Uani d . 1 . . N
H1A -.1199 .3162 .0836 .055 Uiso calc R 1 . . H
H1B -.0780 .4081 .1175 .055 Uiso calc R 1 . . H
N2 .0970(4) .5949(4) -.00990(10) .0388(9) Uani d . 1 . . N
H2A .0682 .6773 -.0124 .047 Uiso calc R 1 . . H
H2B .1832 .5971 -.0047 .047 Uiso calc R 1 . . H
N3 .1542(5) .3612(4) .0489(2) .0545(13) Uani d . 1 . . N
H3A .1213 .2803 .0512 .065 Uiso calc R 1 . . H
H3B .2052 .3644 .0247 .065 Uiso calc R 1 . . H
C1 -.2462(7) .4601(6) .0909(2) .0584(17) Uani d . 1 . . C
H1C -.2918 .4363 .1178 .070 Uiso calc R 1 . . H
H1D -.2963 .4290 .0659 .070 Uiso calc R 1 . . H
C2 .0705(5) .5227(5) -.05099(14) .0427(15) Uani d . 1 . . C
H2C .1281 .4482 -.0531 .051 Uiso calc R 1 . . H
H2D .0861 .5784 -.0763 .051 Uiso calc R 1 . . H
C3 .2306(7) .3929(6) .0884(2) .0589(17) Uani d . 1 . . C
H3C .3153 .3517 .0868 .071 Uiso calc R 1 . . H
H3D .1864 .3612 .1146 .071 Uiso calc R 1 . . H
N4 .5000 .5000 .0000 .054(2) Uani d S 1 . . N
O1 .489(8) .390(2) .0130(9) .090(9) Uani d P .375 . . O
O2 .403(5) .431(7) -.003(2) .100(10) Uani d P .375 . . O
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
Sb1 .02461(18) .02461(18) .0241(2) .000 .000 .000
S1 .0341(6) .0396(7) .0397(7) -.0026(6) -.0100(5) .0116(6)
Ni1 .0502(5) .0236(4) .0282(4) .0027(8) .000 .000
N1 .076(4) .031(2) .032(2) -.003(3) .003(2) -.0019(18)
N2 .048(2) .032(2) .037(2) -.002(2) -.0032(19) .0030(18)
N3 .076(3) .037(2) .051(3) .017(3) -.011(3) -.005(2)
C1 .075(4) .060(4) .040(3) -.006(4) .011(3) -.001(3)
C2 .059(3) .035(4) .033(2) .010(3) .006(2) -.001(2)
C3 .073(4) .055(4) .049(4) .012(4) -.014(3) .002(3)
N4 .056(3) .056(3) .049(4) .000 .000 .000
O1 .12(2) .048(10) .105(12) -.026(18) -.025(19) .016(8)
O2 .06(2) .10(2) .14(2) -.034(15) .027(18) -.07(2)
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
Sb1 S1 2 2.320(2) y
Sb1 S1 3 2.320(2) y
Sb1 S1 4 2.320(2) y
Sb1 S1 . 2.320(2) y
Ni1 N1 2_565 2.113(4) y
Ni1 N1 . 2.113(4) y
Ni1 N2 . 2.129(4) y
Ni1 N2 2_565 2.129(4) y
Ni1 N3 . 2.139(5) y
Ni1 N3 2_565 2.139(5) n
N1 C1 . 1.483(7) n
N2 C2 . 1.473(6) n
N3 C3 . 1.467(7) n
C1 C3 2_565 1.521(9) n
C2 C2 2_565 1.522(11) n
C3 C1 2_565 1.521(9) n
N4 O1 2_665 1.199(19) n
N4 O1 . 1.199(19) n
N4 O1 4_655 1.199(19) n
N4 O1 3_565 1.199(19) n
N4 O2 2_665 1.225(18) n
N4 O2 4_655 1.225(18) n
N4 O2 . 1.225(18) n
N4 O2 3_565 1.225(18) n
O1 O2 4_655 .88(3) n
O1 O2 . 1.09(3) n
O1 O1 4_655 1.79(3) n
O1 O1 3_565 1.79(3) n
O2 O1 3_565 .88(3) n
O2 O2 4_655 1.74(3) n
O2 O2 3_565 1.74(3) n