#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004789.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_2004789
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     808
_journal_page_last     810
_publ_section_title
;
Dichlorobis(nicotinamide-N^1^-acetate-O)zinc(II)
;
_chemical_formula_iupac     '[Zn Cl2 (C8 H8 N2 O3)2]'
_chemical_formula_sum     'C16 H16 Cl2 N4 O6 Zn'
_chemical_formula_weight     496.60
_symmetry_cell_setting    'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z+1/2'
_symmetry_space_group_name_H-M     'C 2/c'
_cell_length_a     13.7180(10)
_cell_length_b     7.4307(3)
_cell_length_c     18.4638(9)
_cell_angle_alpha     90
_cell_angle_beta     91.524(5)
_cell_angle_gamma     90
_cell_volume     1881.4(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.753
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn 1  .0000  .28976(4)  .2500  .02388(13)
Cl 1  .09251(4)  .46841(8)  .18183(3)  .0413(2)
O1 1  .08051(10)  .1275(2)  .31528(7)  .0298(3)
C1 1  .11258(13)  -.0071(3)  .28108(10)  .0287(4)
O2 1  .11736(13)  -.0212(2)  .21520(8)  .0512(5)
C3 1  .20289(13)  -.0549(2)  .44047(10)  .0246(4)
N1 1  .13582(11) -0.1520(2)  .40322(8)  .0258(3)
C4 1  .19656(12)  -.0316(2)  .51406(9)  .0224(4)
C7 1  .06056(14) -0.2294(3)  .43696(11)  .0325(4)
C8 1  .27770(13)  .0764(3)  .54986(10)  .0269(4)
C5 1  .12015(13) -0.1120(3)  .54967(10)  .0283(4)
C6 1  .05212(14) -0.2117(3)  .51026(12)  .0344(4)
C2 1  .1457(2) -0.1714(3)  .32411(10)  .0337(5)
O3 1  .34648(10)  .1224(2)  .51331(8)  .0401(4)
N2 1  .2713(2)  .1124(3)  .61971(10)  .0400(4)
H4 1  .1149(16) -0.100(3)    .5998(12)  .034(6)
H3 1  .2521(16)  -.006(3)    .4127(12)  .029(5)
H6 1  .0205(18) -0.291(3)    .4057(13)  .036(6)
H5 1  .002(2)   -0.270(4)    .5325(14)  .048(7)
H7 1  .224(2)    .087(4)    .6461(15)  .054(8)
H8 1  .314(2)    .178(4)    .6383(15)  .052(8)
H1 1  .208(2)   -0.196(4)    .3147(15)  .053(8)
H2 1  .107(2)   -0.269(4)    .3104(14)  .048(7)