#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005257.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_2005257
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume                 C52
_journal_page_first             1917
_journal_page_last              1919
_publ_section_title
;
Diiodobis(nicotinamide-N^1^-acetate-O)zinc(II)
;
_chemical_formula_iupac        '[Zn I2 (C8 H8 N2 O3)2]'
_chemical_formula_sum          'C16 H16 I2 N4 O6 Zn'
_chemical_formula_weight        679.5
_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  C2/c
_cell_length_a                  14.0585(9)
_cell_length_b                  7.6504(4)
_cell_length_c                  18.655(1)
_cell_angle_alpha               90
_cell_angle_beta                93.599(6)
_cell_angle_gamma               90
_cell_volume                    2002.4(2)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   2.254
_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
I       1       .11084(1)
                        .02424(2)
                                .184401(8)
                                        .03125(9)
Zn      1       0       .23157(5)
                                .25     .0234(1)
O1      1       .0736(1)
                        .3835(2)
                                .32160(9)
                                        .0269(3)
O2      1       .1140(2)
                        .5363(3)
                                .2264(1)
                                        .0386(4)
N1      1       .1229(1)
                        .6505(2)
                                .4153(1)
                                        .0239(4)
C1      1       .1048(2)
                        .5192(3)
                                .2910(1)
                                        .0236(4)
C2      1       .1299(2)
                        .6788(3)
                                .3374(1)
                                        .0277(5)
C3      1       .1904(2)
                        .5543(3)
                                .4515(1)
                                        .0229(4)
C4      1       .1876(2)
                        .5271(3)
                                .5245(1)
                                        .0224(4)
C8      1       .2694(2)
                        .4224(3)
                                .5592(1)
                                        .0264(4)
C6      1       .0452(2)
                        .7006(3)
                                .5220(1)
                                        .0307(5)
C5      1       .1136(2)
                        .6005(3)
                                .5602(1)
                                        .0263(5)
C7      1       .0514(2)
                        .7234(3)
                                .4495(1)
                                        .0290(5)
O3      1       .3372(1)
                        .3877(3)
                                .5240(1)
                                        .0436(5)
N2      1       .2631(2)
                        .3747(3)
                                .6270(1)
                                        .0364(5)
H6      1       .012(2) .786(5) .424(2) .041(9)
H3      1       .236(2) .509(3) .431(2) .020(7)
H7      1       .308(2) .319(4) .647(2) .030(7)
H1      1       .188(2) .717(4) .330(2) .029(7)
H2      1       .082(2) .768(4) .325(2) .037(8)
H8      1       .219(3) .394(5) .647(2) .05(1)
H4      1       .112(2) .582(4) .606(2) .036(8)
H5      1       -.005(2)
                        .753(4) .543(2) .041(9)