#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002061.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_2002061
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 87
_journal_page_last 89
loop_
_publ_author_name
'Anderson, I.H.'
'Blake, A.J.'
'Heath, G.A.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C22 H25 N1 Ni1 S4'
_chemical_formula_weight 490.4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21 1'
_symmetry_space_group_name_Hall 'P 2y1'
_cell_length_a 11.415(5)
_cell_length_b 11.185(5)
_cell_length_c 9.075(4)
_cell_angle_alpha  90
_cell_angle_beta 96.93(3)
_cell_angle_gamma  90
_cell_volume 1150
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn 1.416
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 512
_exptl_absorpt_coefficient_mu 1.204
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .34869(8) .2500 .27258(10) .0415(5)
S(1) .19336(17) .2750(2)   .1000(2)   .0490(12)
S(2) .42064(17) .3669(3)   .1090(2)   .0502(12)
S(3) .51438(16) .2658(2)   .4040(2)   .0489(12)
S(4) .25178(18) .1449(3) .4058(2)   .0502(12)
C(1) .2812(6) .3701(8) .0111(8) .042(4)
N(1) .2479(6) .4316(7) -.1077(7) .044(4)
C(2) .3282(7) .5172(10) -.1724(10) .056(6)
C(21) .4316(8) .4520(10) -.2308(11) .067(6)
C(22) .3654(9) .6168(10) -.0691(11) .069(6)
C(3) .1247(7) .4235(9) -.1825(9) .051(5)
C(31) .1251(9) .3687(14) -.3363(11) .077(7)
C(32) .0618(8) .5391(12) -.1844(13) .078(7)
C(1S) .5318(7) .1776(8) .5542(8) .044(5)
C(2S) .4476(7) .1097(8) .6117(8) .044(5)
C(3S) .3294(7) .0940(8) .5643(8) .045(4)
C(11P) .2584(5) .0250(5) .6622(6) .044(5)
C(12P) .2808(5) .0399(5) .8156(6) .059(6)
C(13P) .2170(5) -.0259(5) .9094(6) .069(7)
C(14P) .1308(5) -.1065(5) .8498(6) .064(6)
C(15P) .1084(5) -.1213(5) .6963(6) .067(6)
C(16P) .1722(5) -.0556(5) .6025(6) .058(6)
C(21P) .6547(5) .1775(4) .6301(6) .042(5)
C(22P) .7079(5) .2832(4) .6855(6) .054(5)
C(23P) .8233(5) .2814(4) .7564(6) .072(7)
C(24P) .8855(5) .1738(4) .7721(6) .074(7)
C(25P) .8322(5) .0681(4) .7167(6) .074(7)
C(26P) .7168(5) .0699(4) .6457(6) .057(6)
H(2) .2788 .5587 -.2679 ?
H(21A) .4876 .5163 -.2769 ?
H(21B) .3981 .3890 -.3158 ?
H(21C) .4820 .4048 -.1406 ?
H(22A) .4230 .6763 -.1203 ?
H(22B) .4117 .5810 .0321 ?
H(22C) .2885 .6654 -.1438 ?
H(3) .0753 .3648 -.1184 ?
H(31A) .0357 .3628 -.3903 ?
H(31B) .1633 .2802 -.3258 ?
H(31C) .1767 .4241 -.4016 ?
H(32A) -.0267 .5278 -.2398 ?
H(32B) .1078 .6048 -.2430 ?
H(32C) .0579 .5688 -.0719 ?
H(2S) .4797 .0605 .7108 ?
H(12P) .3476 .1023 .8618 ?
H(13P) .2344 -.0144 1.0282 ?
H(14P) .0814 -.1574 .9224 ?
H(15P) .0416 -.1837 .6502 ?
H(16P) .1548 -.0670 .4837 ?
H(22P) .6598 .3664 .6734 ?
H(23P) .8645 .3632 .7993 ?
H(24P) .9748 .1724 .8270 ?
H(25P) .8804 -.0151 .7288 ?
H(26P) .6756 -.0119 .6028 ?