#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200553.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_2200553
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m359
_journal_page_last  m360
_publ_section_title
;
trans-Bis(dicyanamido-N)-trans-bis(imidazole-N')copper(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Luo, Junhua'
  'Hong, Maochun'
  'Liang, Yucang'
  'Cao, Rong'
_chemical_name_common  'C10 H8 Cu N10'
_chemical_formula_moiety  'C10 H8 Cu N10'
_chemical_formula_sum  'C10 H8 Cu N10'
_chemical_formula_iupac  '[Cu (C2 N3)2 (C3 H4 N2)2]'
_chemical_formula_weight  165.90
_symmetry_cell_setting  monoclinic
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  9.2024(11)
_cell_length_b  7.5897(9)
_cell_length_c  9.7251(11)
_cell_angle_alpha  90.00
_cell_angle_beta  101.790(2)
_cell_angle_gamma  90.00
_cell_volume  664.90(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.657
_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  .0000  .0000  .0000  .0319(3) Uani d S 1 . . Cu
  C1  -.2054(6)  .1436(8)  .4526(5)  .0332(13) Uani d . 1 . . C
  C2  -.0605(6)  .1148(8)  .2922(6)  .0343(13) Uani d . 1 . . C
  C3  .3058(6)  .0457(8)  .1766(6)  .0428(16) Uani d . 1 . . C
  H3B  .2848  -.0159  .2529  .051 Uiso calc R 1 . . H
  H4A  .4941  .2631  .0093  .051 Uiso d R 1 . . H
  H5B  .2473  .2088  -.1135  .051 Uiso d R 1 . . H
  H5A  .5176  .1209  .2341  .051 Uiso d R 1 . . H
  C4  .4225(5)  .2003(7)  .0427(6)  .0298(12) Uani d . 1 . . C
  C5  .2863(6)  .1694(8)  -.0232(6)  .0415(15) Uani d . 1 . . C
  N1  -.3095(5)  .1204(7)  .4989(5)  .0475(13) Uani d . 1 . . N
  N2  -.0856(5)  .1844(7)  .4082(5)  .0416(12) Uani d . 1 . . N
  N3  -.0271(5)  .0608(7)  .1920(5)  .0427(13) Uani d . 1 . . N
  N4  .2104(5)  .0759(6)  .0518(4)  .0311(10) Uani d . 1 . . N
  N5  .4376(6)  .1227(10)  .1686(7)  .082(2) Uani d . 1 . . N
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  .0308(5)  .0402(6)  .0271(5)  -.0043(5)  .0114(3)  -.0047(5)
  C1  .034(3)  .036(3)  .030(3)  .003(3)  .007(2)  -.004(2)
  C2  .030(3)  .033(3)  .039(3)  -.005(2)  .005(2)  .001(3)
  C3  .039(3)  .056(5)  .033(3)  -.006(3)  .005(2)  -.001(3)
  C4  .023(3)  .037(3)  .032(3)  -.009(2)  .010(2)  .002(2)
  C5  .044(3)  .046(4)  .036(3)  .004(3)  .012(3)  .005(3)
  N1  .043(3)  .055(4)  .049(3)  .007(3)  .019(2)  .003(3)
  N2  .041(3)  .053(3)  .036(3)  -.009(2)  .020(2)  -.016(2)
  N3  .038(3)  .061(4)  .032(3)  -.005(2)  .013(2)  -.010(2)
  N4  .031(2)  .036(3)  .030(2)  -.004(2)  .014(2)  .001(2)
  N5  .043(3)  .095(6)  .102(5)  -.005(4)  .000(3)  -.039(5)
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 N4 3 1.984(4) ?
  Cu N4 . 1.984(4) yes
  Cu N3 3 1.988(5) ?
  Cu N3 . 1.988(5) yes
  C1 N1 . 1.153(6) yes
  C1 N2 . 1.300(7) yes
  C2 N3 . 1.155(7) yes
  C2 N2 . 1.309(7) yes
  C3 N5 . 1.363(8) yes
  C3 N4 . 1.364(7) yes
  C3 H3B .  .9300 ?
  C4 C5 . 1.307(7) yes
  C4 N5 . 1.340(8) yes
  C4 H4A .  .9243 ?
  C5 N4 . 1.316(7) yes
  C5 H5B .  .9282 ?
  N5 H5A .  .8688 ?
_cod_database_code 2200553