#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006258.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_2006258
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 701
_journal_page_last 703
_publ_section_title
;
Tris(ethylenediamine-N,N')zinc(II) Dinitrate
;
loop_
_publ_author_name
 'Neill, Debbie'
 'Riley, Mark J.'
 'Kennard, Colin H. L.'
_chemical_formula_sum 'C6 H24 N8 O6 Zn'
_chemical_formula_iupac '[Zn(C2 H8 N2)3] (N O3)2'
_chemical_formula_weight 369.70
_symmetry_cell_setting 'Hexagonal'
_symmetry_space_group_name_H-M 'P 63 22'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 'y, -x+y, z+1/2'
 '-y, -x, -z+1/2'
 '-x+y, -x, z'
 'x-y, -y, -z'
 '-x, -y, z+1/2'
 'x, x-y, -z+1/2'
 '-x+y, y, -z+1/2'
 'x-y, x, z+1/2'
 '-y, x-y, z'
 'y, x, -z'
 '-x, -x+y, -z'
_cell_length_a 8.9289(6)
_cell_length_b 8.9289(6)
_cell_length_c 11.3327(7)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_volume 782.46(9)
_cell_formula_units_Z 2
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.56
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .0246
_refine_ls_wR_factor_obs  .0584
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Zn1  .3333  .6667  .7500  .0323(2) Uani d S 1 . Zn
 N1  .5502(3)  .8622(3)  .8542(2)  .0456(5) Uani d . 1 . N
 H11  .561(4) .959(5) .848(2) .054(8) Uiso d . 1 . H
 H12  .538(4) .842(4) .934(3) .070(9) Uiso d . 1 . H
 C2  .7077(3)  .8646(5)  .8147(3)  .0574(6) Uani d . 1 . C
 H21  .798(5) .966(4) .829(2) .062(9) Uiso d . 1 . H
 H22  .696(6) .760(5) .851(3) .105(14) Uiso d . 1 . H
 N2  .6667  .3333  .8903(3)  .0476(7) Uani d S 1 . N
 O3  .6877(3)  .4800(3)  .8927(2)  .0757(6) Uani d . 1 . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Zn1  .0251(2)  .0251(2)  .0467(3)  .01256(11)  .000  .000
 N1  .0352(10)  .0334(10)  .0617(12)  .0121(8)  -.0042(9)  -.0073(9)
 C2  .0300(10)  .0428(13)  .0912(15)  .0120(13)  -.0117(10)  -.009(2)
 N2  .0503(11)  .0503(11)  .0423(14)  .0251(6)  .000  .000
 O3  .084(2)  .0511(11)  .0959(13)  .0364(11)  -.0076(11)  -.0005(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Zn1 N1 8_556 2.193(2) ?
 Zn1 N1 10_665 2.193(2) ?
 Zn1 N1 . 2.193(2) y
 Zn1 N1 3_666 2.193(2) ?
 Zn1 N1 7_566 2.193(2) ?
 Zn1 N1 4_565 2.193(2) ?
 N1 C2 . 1.465(3) y
 N1 H11 .  .82(4) ?
 N1 H12 .  .92(3) ?
 C2 C2 7_566 1.479(6) y
 C2 H21 .  .88(3) ?
 C2 H22 .  .98(4) ?
 N2 O3 4_665 1.227(2) ?
 N2 O3 10_655 1.227(2) ?
 N2 O3 . 1.227(2) y