data_2011816
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  260
_journal_page_last  261
_publ_section_title
;
Poly[copper(II)-\m~3~-squarato-\m-pyrazine]
;
loop_
_publ_author_name
  'N\"ather, Christian'
  'Je\&s, Inke'
_chemical_formula_moiety  'C8 H4 Cu N2 O4'
_chemical_formula_sum  'C8 H4 Cu N2 O4'
_chemical_formula_iupac  '[Cu(C4 O4 )(C4 H4 N2 )]'
_chemical_formula_weight  255.67
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  7.3003(4)
_cell_length_b  6.8114(4)
_cell_length_c  15.6135(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  776.39(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.187
_diffrn_ambient_temperature  293(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
  Cu  .06517(5)  .7500  .67554(2)  .01391(14) Uani d S 1 . . Cu
  C1  .6368(5)  .7500  .5845(2)  .0189(6) Uani d S 1 . . C
  C2  .5129(5)  .7500  .5073(2)  .0185(6) Uani d S 1 . . C
  C3  .3560(4)  .7500  .56712(19)  .0148(5) Uani d S 1 . . C
  C4  .4743(4)  .7500  .6393(2)  .0154(5) Uani d S 1 . . C
  O1  .8044(4)  .7500  .59402(19)  .0321(6) Uani d S 1 . . O
  O2  .5348(4)  .7500  .42983(18)  .0337(7) Uani d S 1 . . O
  O3  .1824(3)  .7500  .56144(14)  .0167(4) Uani d S 1 . . O
  O4  .4280(3)  .7500  .71845(15)  .0206(5) Uani d S 1 . . O
  N  .0832(3)  .4538(3)  .67893(12)  .0168(4) Uani d . 1 . . N
  C5  .0377(4)  .3515(4)  .60956(15)  .0262(5) Uani d . 1 . . C
  H5  .0050  .4181  .5599  .031 Uiso calc R 1 . . H
  C6  .1291(4)  .3522(3)  .74890(15)  .0218(4) Uani d . 1 . . C
  H6  .1616  .4192  .7985  .026 Uiso calc R 1 . . H
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
  Cu  .0177(2)  .0113(2)  .0127(2)  .000  .00232(12)  .000
  C1  .0159(14)  .0216(14)  .0192(13)  .000  -.0001(11)  .000
  C2  .0182(14)  .0211(14)  .0163(13)  .000  .0008(10)  .000
  C3  .0137(13)  .0159(12)  .0148(12)  .000  -.0007(9)  .000
  C4  .0166(13)  .0142(12)  .0154(13)  .000  -.0025(10)  .000
  O1  .0149(12)  .0520(18)  .0295(13)  .000  -.0032(10)  .000
  O2  .0315(15)  .054(2)  .0156(11)  .000  .0023(10)  .000
  O3  .0139(10)  .0232(10)  .0130(9)  .000  .0004(7)  .000
  O4  .0204(11)  .0285(12)  .0131(10)  .000  -.0036(8)  .000
  N  .0227(10)  .0107(8)  .0170(8)  .0001(7)  .0009(6)  .0007(6)
  C5  .0481(16)  .0154(10)  .0150(9)  .0006(10)  -.0051(9)  .0021(8)
  C6  .0336(12)  .0160(10)  .0157(8)  -.0006(9)  -.0059(8)  -.0005(8)
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
  Cu O4 6_557 1.935(2) y
  Cu O3 . 1.976(2) y
  Cu N 7_575 2.022(2) y
  Cu N . 2.022(2) y
  Cu O1 1_455 2.290(3) y
  C1 O1 . 1.233(4) n
  C1 C4 . 1.464(5) n
  C1 C2 . 1.507(5) n
  C2 O2 . 1.220(4) n
  C2 C3 . 1.478(4) n
  C3 O3 . 1.271(4) n
  C3 C4 . 1.420(4) n
  C4 O4 . 1.280(4) n
  O1 Cu 1_655 2.290(3) n
  O4 Cu 6_657 1.935(2) n
  N C5 . 1.330(3) n
  N C6 . 1.336(3) n
  C5 C5 7_565 1.383(5) n
  C6 C6 7_565 1.392(4) n