#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/23/2012382.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_2012382
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1388
_journal_page_last  1390
_publ_section_title
;
catena-Poly[[(acetonitrile-N)dichlorocopper(II)]-\m-2,5-dimethylpyrazine-N:N']
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'N\"ather, Christian'
  'Greve, Jan'
_chemical_formula_moiety  'C8 H11 Cl2 Cu N3'
_chemical_formula_sum  'C8 H11 Cl2 Cu N3'
_chemical_formula_iupac  '[Cu Cl2 (C6 H8 N2) (C2 H3 N)]'
_chemical_formula_weight  283.64
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.653(2)
_cell_length_b  7.3533(12)
_cell_length_c  13.443(2)
_cell_angle_alpha  90
_cell_angle_beta  106.190(12)
_cell_angle_gamma  90
_cell_volume  1106.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.703
_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  .73261(3)  .71726(5)  .48792(2)  .02628(11) Uani d . 1 . . Cu
  Cl1  .72904(7)  .59965(11)  .64217(6)  .0410(2) Uani d . 1 . . Cl
  Cl2  .75918(7)  .88033(11)  .35349(6)  .0423(2) Uani d . 1 . . Cl
  N1  .59361(19)  .8873(3)  .49430(16)  .0260(5) Uani d . 1 . . N
  C1  .6161(2) 1.0527(4)  .5397(2)  .0264(6) Uani d . 1 . . C
  C2  .4796(2)  .8372(4)  .4560(2)  .0279(6) Uani d . 1 . . C
  H2  .4633  .7235  .4250  .033 Uiso calc R 1 . . H
  N2  .89359(19)  .5888(3)  .49796(17)  .0265(5) Uani d . 1 . . N
  C3  .7414(2) 1.1131(4)  .5843(2)  .0368(7) Uani d . 1 . . C
  H3A  .7799 1.0357  .6413  .055 Uiso calc R 1 . . H
  H3B  .7421 1.2363  .6082  .055 Uiso calc R 1 . . H
  H3C  .7832 1.1065  .5321  .055 Uiso calc R 1 . . H
  C4  .8976(2)  .4497(4)  .4342(2)  .0300(6) Uani d . 1 . . C
  H4  .8267  .4120  .3873  .036 Uiso calc R 1 . . H
  C5  .9972(2)  .6406(4)  .5650(2)  .0278(6) Uani d . 1 . . C
  C6  .9991(3)  .7970(5)  .6356(3)  .0478(8) Uani d . 1 . . C
  H6A  .9851  .9077  .5962  .072 Uiso calc R 1 . . H
  H6B 1.0756  .8031  .6862  .072 Uiso calc R 1 . . H
  H6C  .9377  .7813  .6699  .072 Uiso calc R 1 . . H
  N3  .6138(2)  .4894(4)  .38692(19)  .0400(6) Uani d . 1 . . N
  C7  .5697(3)  .3725(4)  .3344(2)  .0336(7) Uani d . 1 . . C
  C8  .5158(3)  .2221(4)  .2678(2)  .0425(7) Uani d . 1 . . C
  H8A  .5638  .1150  .2880  .064 Uiso calc R 1 . . H
  H8B  .5110  .2517  .1972  .064 Uiso calc R 1 . . H
  H8C  .4370  .2002  .2743  .064 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
  Cu1  .02129(17)  .02640(17)  .03379(18)  .00768(16)  .01206(12)  .00112(16)
  Cl1  .0475(5)  .0413(4)  .0403(4)  .0119(4)  .0220(4)  .0075(3)
  Cl2  .0407(4)  .0456(5)  .0471(4)  .0092(4)  .0228(4)  .0135(4)
  N1  .0235(12)  .0248(12)  .0319(12)  .0064(10)  .0116(10)  .0026(10)
  C1  .0262(14)  .0234(14)  .0323(14)  .0049(12)  .0125(12)  .0012(11)
  C2  .0258(14)  .0226(13)  .0371(15)  .0043(11)  .0120(12)  -.0016(11)
  N2  .0221(12)  .0277(12)  .0316(11)  .0064(10)  .0105(10)  .0016(10)
  C3  .0277(15)  .0314(16)  .0515(18)  .0042(13)  .0113(14)  -.0062(14)
  C4  .0221(14)  .0344(16)  .0336(14)  .0024(12)  .0081(12)  -.0058(13)
  C5  .0217(14)  .0281(14)  .0341(15)  .0010(12)  .0085(12)  -.0021(12)
  C6  .0276(16)  .050(2)  .063(2)  .0022(16)  .0074(15)  -.0252(18)
  N3  .0321(14)  .0418(16)  .0468(16)  -.0017(12)  .0124(13)  -.0026(13)
  C7  .0252(15)  .0374(17)  .0404(16)  .0062(14)  .0128(13)  .0050(15)
  C8  .0381(16)  .0420(18)  .0475(16)  .0002(15)  .0117(14)  -.0037(16)
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 N1 . 2.067(2) y
  Cu1 N2 . 2.071(2) y
  Cu1 Cl1 . 2.2577(9) y
  Cu1 Cl2 . 2.2608(8) y
  Cu1 N3 . 2.349(3) y
  N1 C2 . 1.336(3) n
  N1 C1 . 1.354(3) n
  C1 C2 3_676 1.392(4) n
  C1 C3 . 1.483(4) ?
  C2 C1 3_676 1.392(4) n
  C2 H2 .  .9300 n
  N2 C4 . 1.343(3) n
  N2 C5 . 1.345(3) n
  C3 H3A .  .9600 n
  C3 H3B .  .9600 n
  C3 H3C .  .9600 n
  C4 C5 3_766 1.392(4) n
  C4 H4 .  .9300 ?
  C5 C4 3_766 1.392(4) n
  C5 C6 . 1.487(4) n
  C6 H6A .  .9600 n
  C6 H6B .  .9600 n
  C6 H6C .  .9600 n
  N3 C7 . 1.140(4) n
  C7 C8 . 1.451(4) n
  C8 H8A .  .9600 n
  C8 H8B .  .9600 n
  C8 H8C .  .9600 n
_cod_database_code 2012382