#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011371.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_2011371
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e380
_journal_page_last  e381
_publ_section_title
;
catena-Poly[[bis(nitrato)(pyrimidine)copper(II)]-\m-pyrimidine-N:N']
;
loop_
_publ_author_name
  'Riggio, Ivonne'
  'Albada, Gerard A. van'
  'Mutikainen, Ilpo'
  'Turpeinen, Urho'
  'Reedijk, Jan'
_chemical_formula_sum  'C8 H8 Cu N6 O6'
_chemical_formula_iupac  '[Cu (N O3)2 (C4 H4 N2)2]'
_chemical_formula_weight  347.74
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y, z'
  '-x+1/2, y, z+1/2'
_cell_length_a  9.987(2)
_cell_length_b  8.451(2)
_cell_length_c  14.233(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1201.3(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.923
_diffrn_ambient_temperature  193(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu1  .37947(4)  .69514(5)  .99719(6)  .01549(18) Uani d . 1 . . Cu
  N11  .4215(4)  .9034(4)  .9321(3)  .0187(8) Uani d . 1 . . N
  C12  .3432(5) 1.0296(5)  .9422(4)  .0254(10) Uani d . 1 . . C
  H12A  .2676 1.0186  .9821  .031 Uiso calc R 1 . . H
  N13  .3609(5) 1.1698(5)  .9015(4)  .0302(11) Uani d . 1 . . N
  C14  .4682(5) 1.1841(5)  .8477(4)  .0260(11) Uani d . 1 . . C
  H14A  .4855 1.2831  .8186  .031 Uiso calc R 1 . . H
  C15  .5547(5) 1.0624(6)  .8326(4)  .0263(10) Uani d . 1 . . C
  H15A  .6309 1.0751  .7934  .032 Uiso calc R 1 . . H
  C16  .5281(5)  .9192(5)  .8765(3)  .0211(9) Uani d . 1 . . C
  H16A  .5862  .8317  .8667  .025 Uiso calc R 1 . . H
  N21  .2914(3)  .4958(4) 1.0463(3)  .0167(7) Uani d . 1 . . N
  C22  .1673(4)  .4613(5) 1.0180(3)  .0160(9) Uani d . 1 . . C
  H22A  .1281  .5282  .9720  .019 Uiso calc R 1 . . H
  N23  .0944(4)  .3410(5) 1.0492(3)  .0172(7) Uani d . 1 . . N
  C24  .1526(5)  .2442(5) 1.1116(3)  .0202(9) Uani d . 1 . . C
  H24A  .1034  .1567 1.1354  .024 Uiso calc R 1 . . H
  C25  .2806(5)  .2680(5) 1.1420(4)  .0250(10) Uani d . 1 . . C
  H25A  .3218  .1970 1.1849  .030 Uiso calc R 1 . . H
  C26  .3483(5)  .3988(6) 1.1084(4)  .0221(10) Uani d . 1 . . C
  H26A  .4366  .4198 1.1298  .027 Uiso calc R 1 . . H
  N1  .3498(4)  .5863(4)  .8156(3)  .0199(8) Uani d . 1 . . N
  O11  .4396(3)  .5845(4)  .8815(2)  .0208(7) Uani d . 1 . . O
  O12  .2377(3)  .6370(4)  .8349(3)  .0307(8) Uani d . 1 . . O
  O13  .3831(3)  .5384(5)  .7379(3)  .0321(9) Uani d . 1 . . O
  N2  .2054(4)  .8363(4) 1.1238(3)  .0212(8) Uani d . 1 . . N
  O21  .3322(4)  .8058(3) 1.1147(3)  .0213(7) Uani d . 1 . . O
  O22  .1315(3)  .8058(4) 1.0571(3)  .0284(10) Uani d . 1 . . O
  O23  .1673(4)  .8979(4) 1.1965(2)  .0292(8) 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
  Cu1  .0148(3)  .0127(3)  .0190(3)  -.00081(16)  .0008(2)  -.0009(3)
  N11  .0159(17)  .0147(16)  .025(2)  -.0034(15)  -.0001(16)  .0017(16)
  C12  .024(2)  .021(2)  .031(3)  .0037(19)  .005(2)  .002(2)
  N13  .033(3)  .0196(19)  .038(3)  .0035(17)  .005(2)  .005(2)
  C14  .032(3)  .017(2)  .029(3)  -.0041(18)  -.002(2)  .0048(18)
  C15  .024(2)  .030(3)  .026(2)  -.009(2)  .0039(19)  .007(2)
  C16  .021(2)  .019(2)  .023(2)  -.0029(18)  .001(2)  .0007(18)
  N21  .0158(16)  .0145(15)  .0198(16)  .0004(13)  .0035(15)  -.0009(16)
  C22  .0128(18)  .017(2)  .019(2)  -.0004(16)  -.0015(15)  .0014(16)
  N23  .0147(16)  .0183(17)  .019(2)  -.0007(15)  -.0001(16)  -.0003(18)
  C24  .023(2)  .012(2)  .026(2)  -.0004(19)  .0033(19)  .006(2)
  C25  .025(2)  .021(2)  .029(3)  .005(2)  -.001(2)  .009(2)
  C26  .0142(18)  .027(2)  .025(2)  .0006(18)  -.0044(19)  .001(2)
  N1  .0235(18)  .0108(18)  .025(2)  -.0009(15)  .0005(17)  .0017(17)
  O11  .0208(15)  .0185(15)  .0230(17)  .0018(12)  -.0033(13)  -.0060(13)
  O12  .0198(17)  .039(2)  .0335(18)  .0022(16)  .0010(15)  .0107(17)
  O13  .042(2)  .033(2)  .0215(18)  .0011(15)  .0015(14)  -.0079(17)
  N2  .0239(19)  .0143(16)  .026(2)  .0010(16)  .0042(17)  .0040(16)
  O21  .0192(17)  .0228(18)  .0220(17)  .0026(11)  .0023(15)  -.0069(13)
  O22  .023(2)  .031(2)  .031(2)  -.0001(12)  -.0038(15)  -.0002(16)
  O23  .0351(19)  .0238(17)  .029(2)  .0092(15)  .0119(16)  -.0001(15)
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
  Cu1 O21 . 1.973(3) yes
  Cu1 O11 . 1.987(3) yes
  Cu1 N21 . 2.025(4) yes
  Cu1 N11 . 2.033(4) yes
  Cu1 N23 3_565 2.291(4) yes
  N11 C12 . 1.330(6) no
  N11 C16 . 1.334(6) no
  C12 N13 . 1.330(7) no
  C12 H12A .  .9500 no
  N13 C14 . 1.322(7) no
  C14 C15 . 1.360(7) no
  C14 H14A .  .9500 no
  C15 C16 . 1.388(6) no
  C15 H15A .  .9500 no
  C16 H16A .  .9500 no
  N21 C26 . 1.332(6) no
  N21 C22 . 1.336(6) no
  C22 N23 . 1.326(5) no
  C22 H22A .  .9500 no
  N23 C24 . 1.341(6) no
  N23 Cu1 3_465 2.291(4) no
  C24 C25 . 1.364(7) no
  C24 H24A .  .9500 no
  C25 C26 . 1.381(7) no
  C25 H25A .  .9500 no
  C26 H26A .  .9500 no
  N1 O13 . 1.224(6) no
  N1 O12 . 1.229(5) no
  N1 O11 . 1.298(5) no
  N2 O23 . 1.219(5) no
  N2 O22 . 1.229(6) no
  N2 O21 . 1.299(5) no
_cod_database_code 2011371