#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012385.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_2012385
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1395
_journal_page_last  1397
_publ_section_title
;
Poly[[aquacopper(I)-\m-bromo]-\m-(5-methylpyrazine-2-carboxylato)-N^4^:O,N^1^-
[diaquacopper(II)]-\m-(5-methylpyrazine-2-carboxylato)-O,N^1^:N^4^-
[aquacopper(I)]-\m-bromo]
;
loop_
_publ_author_name
  'N\"ather, Christian'
  'Wriedt, Mario'
  'Je\&s, Inke'
_chemical_formula_moiety  'C12 H18 Br2 Cu3 N4 O8'
_chemical_formula_sum  'C12 H18 Br2 Cu3 N4 O8'
_chemical_formula_iupac  '[Cu3 Br2 (C6 H5 N2 O2)2 (H2 O)4]'
_chemical_formula_weight  696.74
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.1796(18)
_cell_length_b  23.238(3)
_cell_length_c  6.5358(16)
_cell_angle_alpha  90.00
_cell_angle_beta  113.069(18)
_cell_angle_gamma  90.00
_cell_volume  1003.2(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.307
_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
  Cu1 1.0000  .5000  .5000  .02693(13) Uani d S 1 . . Cu
  Cu2  .28020(6)  .296630(18)  .18925(7)  .03403(11) Uani d . 1 . . Cu
  Br1  .16266(5)  .293378(13)  .50207(5)  .02957(9) Uani d . 1 . . Br
  N1  .8228(3)  .43139(10)  .4021(4)  .0214(5) Uani d . 1 . . N
  C1  .6942(4)  .42812(12)  .5065(5)  .0231(6) Uani d . 1 . . C
  C2  .5475(4)  .38661(13)  .4483(5)  .0260(6) Uani d . 1 . . C
  H2  .4574  .3858  .5189  .031 Uiso calc R 1 . . H
  N2  .5295(3)  .34678(10)  .2917(4)  .0252(5) Uani d . 1 . . N
  C3  .6626(4)  .34869(12)  .1928(5)  .0240(6) Uani d . 1 . . C
  C4  .8096(4)  .39216(12)  .2504(5)  .0228(6) Uani d . 1 . . C
  H4  .9001  .3934  .1804  .027 Uiso calc R 1 . . H
  C5  .7219(4)  .47425(13)  .6773(5)  .0263(6) Uani d . 1 . . C
  O1  .8495(3)  .51316(9)  .6879(4)  .0306(5) Uani d . 1 . . O
  O2  .6219(3)  .47215(10)  .7946(4)  .0358(5) Uani d . 1 . . O
  C6  .6532(5)  .30433(16)  .0263(6)  .0390(8) Uani d . 1 . . C
  H6A  .7800  .3031  .0093  .058 Uiso calc PR  .69 . . H
  H6B  .5467  .3137  -.1138  .058 Uiso calc PR  .69 . . H
  H6C  .6269  .2674  .0755  .058 Uiso calc PR  .69 . . H
  H6D  .5224  .2864  -.0286  .058 Uiso calc PR  .31 . . H
  H6E  .7557  .2758  .0945  .058 Uiso calc PR  .31 . . H
  H6F  .6755  .3221  -.0949  .058 Uiso calc PR  .31 . . H
  O3 1.2587(3)  .45098(10)  .8430(4)  .0341(5) Uani d . 1 . . O
  H1O3 1.2845  .4731  .9484  .051 Uiso d R 1 . . H
  H2O3 1.3663  .4442  .8316  .051 Uiso d R 1 . . H
  O4  .0654(3)  .35517(10)  -.0804(4)  .0378(5) Uani d . 1 . . O
  H1O4  .1121  .3844  -.1126  .057 Uiso d R 1 . . H
  H2O4  .0507  .3325  -.1818  .057 Uiso d 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
  Cu1  .0259(3)  .0249(2)  .0381(3)  -.0093(2)  .0213(2)  -.0094(2)
  Cu2  .0313(2)  .0337(2)  .0364(2)  -.01061(17)  .01265(17)  -.00484(17)
  Br1  .03620(17)  .02869(16)  .02826(15)  .00700(13)  .01742(13)  .00549(12)
  N1  .0191(11)  .0227(12)  .0245(12)  -.0025(9)  .0108(9)  -.0009(9)
  C1  .0216(13)  .0233(14)  .0262(14)  .0015(11)  .0114(11)  .0013(11)
  C2  .0225(13)  .0284(15)  .0303(15)  -.0049(12)  .0140(12)  -.0019(12)
  N2  .0222(12)  .0250(12)  .0291(13)  -.0052(10)  .0108(10)  -.0008(10)
  C3  .0198(13)  .0238(14)  .0262(14)  -.0010(11)  .0069(11)  -.0020(12)
  C4  .0200(13)  .0257(14)  .0246(14)  -.0003(11)  .0106(11)  -.0008(12)
  C5  .0226(14)  .0293(15)  .0292(15)  -.0011(12)  .0127(12)  -.0021(12)
  O1  .0287(10)  .0312(12)  .0398(13)  -.0100(9)  .0220(9)  -.0137(9)
  O2  .0336(12)  .0426(13)  .0432(13)  -.0111(10)  .0279(10)  -.0121(11)
  C6  .0369(18)  .045(2)  .0389(18)  -.0148(15)  .0188(15)  -.0183(15)
  O3  .0326(12)  .0353(12)  .0391(13)  -.0052(10)  .0189(10)  -.0061(10)
  O4  .0449(13)  .0324(12)  .0409(13)  -.0012(10)  .0222(11)  .0020(10)
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 O1 . 1.9517(19) y
  Cu1 N1 . 1.983(2) y
  Cu1 O3 . 2.552(3) n
  Cu2 N2 . 2.018(2) y
  Cu2 O4 . 2.281(2) y
  Cu2 Br1 4_565 2.4030(6) y
  Cu2 Br1 . 2.5000(7) y
  N1 C4 . 1.323(3) n
  N1 C1 . 1.348(3) n
  C1 C2 . 1.368(4) n
  C1 C5 . 1.503(4) n
  C2 N2 . 1.348(4) n
  C2 H2 .  .9300 n
  N2 C3 . 1.348(4) n
  C3 C4 . 1.402(4) n
  C3 C6 . 1.481(4) n
  C4 H4 .  .9300 n
  C5 O2 . 1.240(3) n
  C5 O1 . 1.269(4) n
  C6 H6A .  .9600 n
  C6 H6B .  .9600 n
  C6 H6C .  .9600 n
  C6 H6D .  .9600 n
  C6 H6E .  .9600 n
  C6 H6F .  .9600 n
  O3 H1O3 .  .8200 n
  O3 H2O3 .  .8199 n
  O4 H1O4 .  .8201 n
  O4 H2O4 .  .8199 n