#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004902.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_2004902
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1157
_journal_page_last     1159
_publ_section_title
;
trans-Bis(O-ethyl dithiocarbonato-S,S')bis(isoquinoline)nickel(II)
;
_chemical_formula_iupac     '[Ni (C3 H5 O S2)2 (C9 H7 N)2]'
_chemical_formula_sum     'C24 H24 N2 Ni O2 S4'
_chemical_formula_weight     559.41
_symmetry_cell_setting    'orthorhombic'
_space_group_IT_number           68
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_[local]_cod_cif_authors_sg_H-M  'C c c a'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,y,-z'
'x,-y,1/2+z'
'1/2-x,y,1/2+z'
'-x,-y,-z'
'1/2-x,-y,z'
'-x,y,1/2-z'
'1/2+x,-y,1/2-z'
'1/2+x,1/2+y,z'
'x,1/2+y,-z'
'1/2+x,1/2-y,1/2+z'
'-x,1/2+y,1/2+z'
'1/2-x,1/2-y,-z'
'-x,1/2-y,z'
'1/2-x,1/2+y,1/2-z'
'x,1/2-y,1/2-z'
_cell_length_a     14.644(6)
_cell_length_b     15.644(4)
_cell_length_c     23.085(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     5288(4)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.40
_cell_measurement_temperature     296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ni  .0 .25  .11481(4) 3.09(4)
S(1) -0.11580(10)
                 .19240(10)
                           .18001(7) 4.26(8)
S(2) -0.12230(10)
                 .19290(10)
                           .05257(7) 4.55(8)
O -0.2525(4)  .1345(3)  .1262(2) 6.3(3)
N  .0649(3)  .1308(3)  .1153(2) 3.4(2)
C(1)  .0847(4)  .0877(4)  .0652(2) 4.0(3)
C(2)  .1185(4)  .0071(4)  .0644(3) 4.3(3)
C(3)  .1355(4)  -.0362(3)  .1166(3) 3.9(3)
C(4)  .1693(5) -0.1212(4)  .1202(3) 5.3(3)
C(5)  .1820(5) -0.1579(4)  .1726(4) 6.7(4)
C(6)  .1646(6) -0.1143(4)  .2234(3) 6.7(4)
C(7)  .1325(5)  -.0327(4)  .2219(3) 5.6(4)
C(8)  .1170(4)  .0069(3)  .1681(3) 3.7(3)
C(9)  .0819(4)  .0914(3)  .1643(2) 3.6(3)
C(10) -0.1686(4)  .1697(3)  .1189(3) 4.7(3)
C(11) -0.3053(7)  .1180(5)  .0777(3) 8.0(5)
C(12) -0.3956(6)  .0816(9)  .1022(3) 9.8(6)
H(1)  .0740  .1159  .0292 4.8
H(2)  .1302 -0.0204  .0285 5.2
H(3)  .1827 -0.1521  .0857 6.4
H(4)  .2030 -0.2151  .1745 8.1
H(5)  .1748 -0.1411  .2598 8.0
H(6)  .1204 -0.0025  .2571 6.7
H(7)  .0695  .1210  .1995 4.4
H(8) -0.3168  .1693  .0566 9.6
H(9) -0.2773  .0775  .0532 9.6
H(10) -0.4236  .1236  .1268 11.8
H(11) -0.4365  .0695  .0710 11.8
H(12) -0.3840  .0317  .1235 11.8