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#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000153.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_2000153
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2664
_journal_page_last  2666
loop_
_publ_author_name
 'Peterkova, J.'
 'Podlahova, J.'
 'Loub, J.'
 'Micka, Z.'
_chemical_formula_moiety  'C2 H15 N1 Ni1 O7,O4 S1,H2 O1'
_chemical_formula_sum  'C2 H17 N1 Ni1 O12 S1'
_chemical_formula_weight  337.9
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  5.7260(10)
_cell_length_b  12.302(2)
_cell_length_c  17.010(2)
_cell_angle_alpha  90
_cell_angle_beta  97.920(10)
_cell_angle_gamma  90
_cell_volume  1198.0(10)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.8720(10)
_exptl_crystal_density_meas  1.88(2)
_exptl_crystal_F_000  704
_exptl_absorpt_coefficient_mu  1.83
_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 .09863(7) .25064(5) .55346(3) .0160(10)
 N .3726(4) .3813(2) .32200(10)   .0260(10)
 C1 .1597(5) .4400(2) .33850(10)    .0270(10)
 C2 .0575(4) .3928(2) .40870(10)    .0210(10)
 O1 .1831(3) .32990(10)    .45390(10)    .0260(10)
 O2 -.1484(3) .42420(10)  .41630(10)     .0290(10)
 S .36200(10)   .06489(5) .34097(3) .0180(10)
 O3 .1117(3) .04660(10)    .34820(10)    .0280(10)
 O4 .3786(3) .15450(10)    .28400(10)    .0290(10)
 O5 .4639(3) -.03450(10)  .31200(10)     .0350(10)
 O6 .4894(3) .0943(2) .41860(10)    .0370(10)
 O7 -.0541(3) .1258(2) .48470(10)     .0310(10)
 O8 .0412(3) .17080(10)    .65460(10)    .0230(10)
 O9 .4182(3) .17260(10)    .55940(10)    .0220(10)
 O10 .2777(3) .36970(10)  .62190(10)     .0250(10)
 O11 -.2154(3) .33250(10)   .55270(10)   .0250(10)
 O12 -.1574(4) .2187(2) .26500(10)   .0460(10)
 H7A -.2031 .1228 .4669 ?
 H7B .0271 .0826 .4524 ?
 H8A -.0426 .1974 .6830 ?
 H8B -.0229 .0972 .6498 ?
 H9A .4425 .1212 .5986 ?
 H9B .4342 .1313 .5166 ?
 H10A .2903 .3648 .6700 ?
 H10B .2260 .4375 .6156 ?
 H11A -.3387 .2983 .5503 ?
 H11B -.2501 .3676 .5075 ?
 H12A -.0888 .1677 .2800 ?
 H12B -.3002 .1940 .2585 ?
 HN1 .4976 .3760 .3608 ?
 HN2 .4287 .4047 .2791 ?
 HN3 .3635 .3059 .3140 ?
 HC1A .2085 .5267 .3508 ?
 HC1B .0233 .4364 .2868 ?