#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006639.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_2006639
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1596
_journal_page_last  1598
_publ_section_title
;
Bis(2-aminomethylpyridine-N,N')bis(nitrato-O)copper(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Kooijman, Huub'
  'Spek, Anthony L.'
  'Dani\"elle Rehorst'
  'Driessen, Willem L.'
  'Jan Reedijk'
_chemical_formula_sum  'C12 H16 Cu N6 O6'
_chemical_formula_iupac  '[Cu (N O3)2 (C6 H8 N2)2]'
_chemical_formula_weight  403.84
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  8.5236(8)
_cell_length_b  8.9284(7)
_cell_length_c  9.9279(8)
_cell_angle_alpha  90
_cell_angle_beta  98.955(7)
_cell_angle_gamma  90
_cell_volume  746.32(11)
_cell_formula_units_Z  2
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.797
_refine_ls_R_factor_obs  .028
_refine_ls_wR_factor_obs  .078
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_occupancy
  Cu1  .00000  .00000  .00000  .01370(10)
  Uani 1.000
  O21  -.08381(18)  .25920(15)  .06761(13)  .0254(4) Uani 1.000
  O22  -.15355(17)  .32767(15)  -.14263(12)  .0233(4) Uani 1.000
  O23  -.2108(3)  .4663(2)  .02078(18)  .0435(6) Uani 1.000
  N11  .22927(17)  .05190(17)  .06774(14)  .0148(4) Uani 1.000
  N18  .05793(18)  .07128(17)  -.17664(14)  .0159(4) Uani 1.000
  N20  -.14954(18)  .35212(17)  -.01802(15)  .0180(4) Uani 1.000
  C12  .2931(2)  .14261(19)  -.01695(17)  .0165(5) Uani 1.000
  C13  .4469(2)  .1972(2)  .01613(19)  .0211(5) Uani 1.000
  C14  .5380(2)  .1535(2)  .1366(2)  .0216(5) Uani 1.000
  C15  .4736(2)  .0567(2)  .22222(18)  .0202(5) Uani 1.000
  C16  .3191(2)  .00927(19)  .18505(19)  .0180(5) Uani 1.000
  C17  .1886(2)  .1805(2)  -.14808(18)  .0187(5) Uani 1.000
  H13  .489(3)  .263(3)  -.043(3)  .0250 Uiso 1.000
  H14  .642(3)  .187(3)  .159(2)  .0260 Uiso 1.000
  H15  .531(3)  .020(3)  .298(3)  .0240 Uiso 1.000
  H16  .273(3)  -.059(3)  .241(2)  .0220 Uiso 1.000
  H171  .141(3)  .281(3)  -.139(2)  .0220 Uiso 1.000
  H172  .252(3)  .185(3)  -.227(2)  .0220 Uiso 1.000
  H181  -.018(3)  .114(3)  -.233(2)  .0190 Uiso 1.000
  H182  .084(3)  -.008(2)  -.221(3)  .0190 Uiso 1.000
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
  Cu1  .0118(2)  .0181(2)  .0116(2)  -.00150(10)
  .00290(10)
  .00100(10)
  O21  .0355(8)  .0236(7)  .0160(6)  -.0021(6)  .0005(5)  .0031(5)
  O22  .0302(7)  .0276(7)  .0120(6)  .0027(6)  .0034(5)  -.0010(5)
  O23  .0649(13)  .0354(9)  .0319(9)  .0210(9)  .0127(8)  -.0085(7)
  N11  .0134(7)  .0168(7)  .0149(7)  .0001(6)  .0040(5)  -.0009(5)
  N18  .0154(7)  .0177(8)  .0143(6)  -.0006(6)  .0017(5)  .0022(5)
  N20  .0197(7)  .0195(7)  .0155(7)  -.0026(6)  .0049(5)  -.0019(5)
  C12  .0170(8)  .0162(8)  .0171(8)  .0014(6)  .0047(6)  -.0002(6)
  C13  .0188(9)  .0207(8)  .0244(9)  -.0040(7)  .0053(7)  .0012(7)
  C14  .0148(8)  .0229(9)  .0267(9)  -.0024(7)  .0019(7)  -.0064(7)
  C15  .0176(8)  .0252(9)  .0168(8)  .0035(7)  .0000(7)  -.0043(7)
  C16  .0177(9)  .0208(9)  .0160(8)  .0013(6)  .0041(7)  -.0013(6)
  C17  .0170(8)  .0205(8)  .0189(8)  -.0030(7)  .0034(6)  .0041(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu1 O21 . . 2.5428(14) yes
  Cu1 N11 . . 2.0191(15) yes
  Cu1 N18 . . 1.9984(14) yes
  O21 N20 . . 1.256(2) yes
  O22 N20 . . 1.2514(19) yes
  O23 N20 . . 1.234(3) yes
  N11 C12 . . 1.342(2) no
  N11 C16 . . 1.345(2) no
  N18 C17 . . 1.474(2) no
  C12 C13 . . 1.389(2) no
  C12 C17 . . 1.497(2) no
  C13 C14 . . 1.377(3) no
  C14 C15 . . 1.384(3) no
  C15 C16 . . 1.378(2) no
  N18 H181 . .  .87(2) no
  N18 H182 . .  .88(2) no
  C13 H13 . .  .94(3) no
  C14 H14 . .  .93(3) no
  C15 H15 . .  .89(3) no
  C16 H16 . .  .95(2) no
  C17 H171 . .  .99(3) no
  C17 H172 . . 1.02(2) no
_cod_database_code 2006639