#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$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
loop_
_publ_author_name
'Kooijman, Huub'
'Spek, Anthony L.'
'Dani\"elle Rehorst'
'Driessen, Willem L.'
'Jan Reedijk'
_publ_section_title
;
Bis(2-aminomethylpyridine-N,N')bis(nitrato-O)copper(II)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1596
_journal_page_last               1598
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (N O3)2 (C6 H8 N2)2]'
_chemical_formula_sum            'C12 H16 Cu N6 O6'
_chemical_formula_weight         403.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.955(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5236(8)
_cell_length_b                   8.9284(7)
_cell_length_c                   9.9279(8)
_cell_measurement_temperature    150
_cell_volume                     746.32(11)
_exptl_crystal_density_diffrn    1.797
_refine_ls_R_factor_obs          .028
_refine_ls_wR_factor_obs         .078
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006639
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
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_
_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_
_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