#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012374.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_2012374
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1376
_journal_page_last  1377
_publ_section_title
;
A new packing variant of
catena-poly[[aquachlorocopper(II)]-\m-pyrazine-2-carboxylato-O,N^1^:N^4^]
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Nordell, Karen J.'
  'Kass, Dana S.'
  'Smith, Mark D.'
_chemical_formula_moiety  'C5 H5 Cl Cu N2 O3'
_chemical_formula_sum  'C5 H5 Cl Cu N2 O3'
_chemical_formula_iupac  '[Cu Cl (C5 H3 N2 O2) (H2 O)]'
_chemical_formula_weight  240.10
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  18.8435(17)
_cell_length_b  6.2038(6)
_cell_length_c  13.4129(12)
_cell_angle_alpha  90
_cell_angle_beta  105.534(2)
_cell_angle_gamma  90
_cell_volume  1510.7(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.111
_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  .384384(17)  .56823(5)  .35749(2)  .02374(12) Uani d . 1 . . Cu
  Cl  .46448(4)  .83711(12)  .37073(5)  .03774(19) Uani d . 1 . . Cl
  C1  .36240(13)  .3766(4)  .53576(18)  .0221(5) Uani d . 1 . . C
  C2  .36048(14)  .3388(4)  .63671(18)  .0256(5) Uani d . 1 . . C
  H2  .3427  .2081  .6540  .031 Uiso calc R 1 . . H
  C3  .40963(14)  .6744(4)  .68166(18)  .0280(6) Uani d . 1 . . C
  H3  .4243  .7834  .7305  .034 Uiso calc R 1 . . H
  C4  .41481(14)  .7076(4)  .58210(18)  .0267(5) Uani d . 1 . . C
  H4  .4355  .8344  .5657  .032 Uiso calc R 1 . . H
  C5  .33198(14)  .2205(4)  .44837(18)  .0244(5) Uani d . 1 . . C
  N1  .39020(11)  .5583(3)  .50923(14)  .0225(4) Uani d . 1 . . N
  N2  .38405(11)  .4895(4)  .70953(14)  .0244(4) Uani d . 1 . . N
  O1  .33849(10)  .2827(3)  .36047(12)  .0293(4) Uani d . 1 . . O
  O2  .30234(10)  .0545(3)  .46599(13)  .0313(4) Uani d . 1 . . O
  O3  .27682(13)  .7284(4)  .32162(17)  .0456(5) Uani d D 1 . . O
  H3WA  .2815(18)  .835(3)  .355(2)  .042(9) Uiso d D 1 . . H
  H3WB  .2433(12)  .734(5)  .2713(16)  .045(10) Uiso d D 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  .0309(2)  .02735(18)  .01294(17)  -.00202(13)  .00588(12)  -.00023(11)
  Cl  .0434(4)  .0426(4)  .0289(4)  -.0150(3)  .0126(3)  -.0038(3)
  C1  .0256(13)  .0242(12)  .0164(11)  .0018(10)  .0055(10)  .0009(9)
  C2  .0316(14)  .0249(13)  .0207(12)  .0009(11)  .0078(11)  .0004(10)
  C3  .0327(15)  .0308(14)  .0190(12)  -.0014(11)  .0043(11)  -.0047(10)
  C4  .0325(15)  .0259(13)  .0202(13)  -.0052(11)  .0045(11)  -.0009(10)
  C5  .0268(14)  .0244(13)  .0212(13)  .0031(10)  .0052(10)  -.0022(10)
  N1  .0252(11)  .0262(11)  .0154(10)  .0012(9)  .0043(8)  .0004(8)
  N2  .0288(12)  .0300(11)  .0144(10)  .0012(9)  .0058(9)  .0005(8)
  O1  .0460(12)  .0270(9)  .0142(8)  -.0060(8)  .0071(8)  -.0034(7)
  O2  .0451(12)  .0256(10)  .0244(10)  -.0066(8)  .0114(9)  -.0024(7)
  O3  .0445(13)  .0473(13)  .0344(12)  .0165(11)  -.0079(10)  -.0171(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
  Cu O1 . 1.9762(17) y
  Cu N1 . 2.0095(19) y
  Cu N2 6_565 2.0151(19) y
  Cu Cl . 2.2245(7) y
  Cu O3 . 2.192(2) y
  C1 N1 . 1.331(3) ?
  C1 C2 . 1.384(3) ?
  C1 C5 . 1.510(3) ?
  C2 N2 . 1.339(3) ?
  C2 H2 .  .9300 ?
  C3 N2 . 1.336(3) ?
  C3 C4 . 1.380(3) ?
  C3 H3 .  .9300 ?
  C4 N1 . 1.336(3) ?
  C4 H4 .  .9300 ?
  C5 O2 . 1.224(3) ?
  C5 O1 . 1.277(3) ?
  N2 Cu 6_566 2.0151(19) ?
  O3 H3WA .  .788(10) ?
  O3 H3WB .  .792(10) ?