#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013008.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_2013008
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m537
_journal_page_last  m538
_publ_section_title
;
The new thioantimonate(V), (C~3~H~10~N)[NiSbS~4~(C~6~H~18~N~4~)]
;
loop_
_publ_author_name
  'Ralph St\"ahler'
  'Wolfgang Bensch'
_chemical_formula_moiety  'C3 H10 N + , C6 H18 N4 Ni S4 Sb - '
_chemical_formula_sum  'C9 H28 N5 Ni S4 Sb'
_chemical_formula_iupac  '(C3 H10 N) [Ni Sb S4 (C6 H18 N4)]'
_chemical_formula_weight  515.06
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.5707(15)
_cell_length_b  11.303(2)
_cell_length_c  12.605(3)
_cell_angle_alpha  63.98(3)
_cell_angle_beta  84.49(3)
_cell_angle_gamma  82.26(3)
_cell_volume  959.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.782
_diffrn_ambient_temperature  293(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
  Sb 0.742414(18) 0.688104(13) 0.664750(12) 0.02788(4) Uani d . 1 . . Sb
  S1 0.50536(7) 0.66644(5) 0.56963(5) 0.03326(11) Uani d . 1 . . S
  S2 0.74095(9) 0.48688(6) 0.83310(5) 0.04205(14) Uani d . 1 . . S
  S3 0.66770(8) 0.87578(6) 0.69651(6) 0.03942(13) Uani d . 1 . . S
  S4 1.00701(9) 0.70430(7) 0.55436(7) 0.05046(17) Uani d . 1 . . S
  Ni 0.48115(4) 0.44435(3) 0.72600(2) 0.02841(6) Uani d . 1 . . Ni
  N1 0.4546(3) 0.24846(18) 0.85448(16) 0.0336(4) Uani d . 1 . . N
  N2 0.2759(2) 0.40871(19) 0.64784(17) 0.0343(4) Uani d . 1 . . N
  H1N2 0.1987 0.4821 0.6174 0.041 Uiso calc R 1 . . H
  H2N2 0.3215 0.3884 0.5885 0.041 Uiso calc R 1 . . H
  N3 0.3009(3) 0.4915(2) 0.8435(2) 0.0454(5) Uani d . 1 . . N
  H1N3 0.3493 0.5449 0.8661 0.055 Uiso calc R 1 . . H
  H2N3 0.2000 0.5353 0.8065 0.055 Uiso calc R 1 . . H
  N4 0.6884(3) 0.34876(19) 0.65835(17) 0.0356(4) Uani d . 1 . . N
  H1N4 0.6678 0.3682 0.5830 0.043 Uiso calc R 1 . . H
  H2N4 0.7927 0.3784 0.6589 0.043 Uiso calc R 1 . . H
  N5 0.2448(3) 0.9160(2) 0.5848(2) 0.0554(6) Uani d . 1 . . N
  H1N5 0.2436 0.9855 0.5145 0.083 Uiso calc R 1 . . H
  H2N5 0.1862 0.8541 0.5822 0.083 Uiso calc R 1 . . H
  H3N5 0.3570 0.8833 0.6036 0.083 Uiso calc R 1 . . H
  C1 0.3142(3) 0.1939(2) 0.8194(2) 0.0407(5) Uani d . 1 . . C
  H1A 0.2497 0.1374 0.8900 0.049 Uiso calc R 1 . . H
  H1B 0.3713 0.1393 0.7816 0.049 Uiso calc R 1 . . H
  C2 0.1819(3) 0.2989(2) 0.7360(2) 0.0403(5) Uani d . 1 . . C
  H2C 0.1202 0.2606 0.6965 0.048 Uiso calc R 1 . . H
  H2D 0.0938 0.3317 0.7805 0.048 Uiso calc R 1 . . H
  C3 0.4072(4) 0.2608(3) 0.9662(2) 0.0495(6) Uani d . 1 . . C
  H3C 0.5111 0.2798 0.9932 0.059 Uiso calc R 1 . . H
  H3D 0.3703 0.1777 1.0264 0.059 Uiso calc R 1 . . H
  C4 0.2577(4) 0.3703(3) 0.9490(2) 0.0537(7) Uani d . 1 . . C
  H4C 0.1468 0.3432 0.9387 0.064 Uiso calc R 1 . . H
  H4D 0.2428 0.3878 1.0182 0.064 Uiso calc R 1 . . H
  C5 0.6309(3) 0.1740(2) 0.8547(2) 0.0435(6) Uani d . 1 . . C
  H5A 0.6207 0.0798 0.8979 0.052 Uiso calc R 1 . . H
  H5B 0.7145 0.1974 0.8943 0.052 Uiso calc R 1 . . H
  C6 0.7005(3) 0.2050(2) 0.7291(2) 0.0434(6) Uani d . 1 . . C
  H6A 0.8237 0.1675 0.7298 0.052 Uiso calc R 1 . . H
  H6B 0.6307 0.1659 0.6946 0.052 Uiso calc R 1 . . H
  C7 0.1582(4) 0.9571(3) 0.6741(2) 0.0458(6) Uani d . 1 . . C
  H7A 0.0365 0.9941 0.6527 0.055 Uiso calc R 1 . . H
  H7B 0.2209 1.0256 0.6757 0.055 Uiso calc R 1 . . H
  C8 0.1566(4) 0.8429(3) 0.7949(3) 0.0546(7) Uani d . 1 . . C
  H8A 0.2784 0.8075 0.8170 0.066 Uiso calc R 1 . . H
  H8B 0.0968 0.7735 0.7926 0.066 Uiso calc R 1 . . H
  C9 0.0626(5) 0.8839(4) 0.8875(3) 0.0732(10) Uani d . 1 . . C
  H9A 0.0643 0.8086 0.9632 0.110 Uiso calc R 1 . . H
  H9B -0.0588 0.9175 0.8667 0.110 Uiso calc R 1 . . H
  H9C 0.1228 0.9515 0.8911 0.110 Uiso calc R 1 . . H
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
  Sb 0.02684(7) 0.02500(7) 0.03242(8) -0.00593(5) -0.00283(5) -0.01175(5)
  S1 0.0359(3) 0.0306(3) 0.0342(3) -0.0063(2) -0.0094(2) -0.0124(2)
  S2 0.0574(4) 0.0314(3) 0.0347(3) -0.0092(3) -0.0119(3) -0.0086(2)
  S3 0.0431(3) 0.0343(3) 0.0478(3) -0.0044(2) -0.0035(3) -0.0236(3)
  S4 0.0350(3) 0.0443(3) 0.0669(4) -0.0051(3) 0.0136(3) -0.0222(3)
  Ni 0.03015(14) 0.02492(13) 0.03024(14) -0.00574(10) -0.00185(11)
  -0.01107(11)
  N1 0.0397(10) 0.0288(9) 0.0316(9) -0.0091(8) -0.0022(8) -0.0107(8)
  N2 0.0328(9) 0.0335(9) 0.0380(10) -0.0033(7) -0.0045(8) -0.0161(8)
  N3 0.0497(12) 0.0418(11) 0.0533(13) -0.0079(9) 0.0037(10) -0.0286(10)
  N4 0.0349(10) 0.0368(10) 0.0364(10) -0.0048(8) -0.0002(8) -0.0168(8)
  N5 0.0561(14) 0.0413(12) 0.0570(14) -0.0014(10) 0.0110(11) -0.0140(11)
  C1 0.0445(13) 0.0332(12) 0.0484(14) -0.0152(10) -0.0007(11) -0.0183(11)
  C2 0.0333(12) 0.0431(13) 0.0512(14) -0.0117(10) 0.0000(10) -0.0248(11)
  C3 0.0708(18) 0.0461(14) 0.0300(12) -0.0207(13) 0.0038(12) -0.0121(11)
  C4 0.0690(19) 0.0578(17) 0.0445(15) -0.0209(14) 0.0175(13) -0.0315(13)
  C5 0.0455(14) 0.0281(11) 0.0473(14) -0.0008(10) -0.0117(11) -0.0063(10)
  C6 0.0407(13) 0.0329(12) 0.0564(15) 0.0035(10) -0.0029(11) -0.0208(11)
  C7 0.0493(14) 0.0362(12) 0.0507(15) -0.0046(11) -0.0056(12) -0.0169(11)
  C8 0.0427(14) 0.0486(15) 0.0565(17) -0.0048(12) -0.0064(12) -0.0072(13)
  C9 0.091(3) 0.078(2) 0.0515(18) -0.038(2) 0.0005(17) -0.0218(17)
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
  Sb S1 . 2.3467(8) y
  Sb S2 . 2.3333(12) y
  Sb S3 . 2.3150(8) y
  Sb S4 . 2.3071(10) y
  S1 Ni . 2.4359(12) y
  S2 Ni . 2.6936(9) y
  Ni N1 . 2.116(2) y
  Ni N2 . 2.0876(19) y
  Ni N3 . 2.109(2) y
  Ni N4 . 2.110(2) y
  N1 C5 . 1.478(3) n
  N1 C3 . 1.482(3) n
  N1 C1 . 1.487(3) n
  N2 C2 . 1.469(3) n
  N2 H1N2 . 0.9000 n
  N2 H2N2 . 0.9000 n
  N3 C4 . 1.480(4) n
  N3 H1N3 . 0.9000 n
  N3 H2N3 . 0.9000 n
  N4 C6 . 1.466(3) n
  N4 H1N4 . 0.9000 n
  N4 H2N4 . 0.9000 n
  N5 C7 . 1.465(3) y
  N5 H1N5 . 0.8900 n
  N5 H2N5 . 0.8900 n
  N5 H3N5 . 0.8900 n
  C1 C2 . 1.518(4) n
  C1 H1A . 0.9700 n
  C1 H1B . 0.9700 n
  C2 H2C . 0.9700 n
  C2 H2D . 0.9700 n
  C3 C4 . 1.514(4) n
  C3 H3C . 0.9700 n
  C3 H3D . 0.9700 n
  C4 H4C . 0.9700 n
  C4 H4D . 0.9700 n
  C5 C6 . 1.520(4) n
  C5 H5A . 0.9700 n
  C5 H5B . 0.9700 n
  C6 H6A . 0.9700 n
  C6 H6B . 0.9700 n
  C7 C8 . 1.504(4) n
  C7 H7A . 0.9700 n
  C7 H7B . 0.9700 n
  C8 C9 . 1.520(5) n
  C8 H8A . 0.9700 n
  C8 H8B . 0.9700 n
  C9 H9A . 0.9600 n
  C9 H9B . 0.9600 n
  C9 H9C . 0.9600 n
_cod_database_code 2013008