#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008864.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_2008864
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1381
_journal_page_last  1383
_publ_section_title
;
Polymeric triamminetetrakis(mu-cyano)dicuprate(I)copper(II)
;
_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
  'Viktor Vr\'abel'
  'J\'an Garaj'
  'J\'ulius Siv\'y'
  'Drahom\'ir Oktavec'
_chemical_formula_moiety  'C4 H9 Cu3 N7'
_chemical_formula_sum  'C4 H9 Cu3 N7'
_chemical_formula_iupac  '[Cu3 (C1 N1)4 (N1 H3)3]'
_chemical_formula_weight  345.80
_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  9.435(6)
_cell_length_b  12.605(4)
_cell_length_c  9.481(5)
_cell_angle_alpha  90.00
_cell_angle_beta  99.82(5)
_cell_angle_gamma  90.00
_cell_volume  1111.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.067
_exptl_crystal_density_meas  2.080(10)
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.048
_refine_ls_wR_factor_obs  0.085
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cu1 0.62118(10) 0.44499(7) 0.47109(11) 0.0729(3) Uani d . 1 . Cu
  Cu2 0.53092(11) 0.05536(7) 0.37805(10) 0.0740(3) Uani d . 1 . Cu
  Cu3 0.43463(8) 0.70316(6) 0.06574(8) 0.0451(2) Uani d . 1 . Cu
  N1 0.5699(7) 0.2073(5) 0.4145(6) 0.069(2) Uani d . 1 . N
  N2 0.3823(7) 0.0359(5) 0.2128(7) 0.078(2) Uani d . 1 . N
  N3 0.5289(7) 0.6051(5) 0.2299(6) 0.066(2) Uani d . 1 . N
  N4 0.2703(6) 0.6042(5) -0.0284(6) 0.065(2) Uani d . 1 . N
  N5 0.5653(6) 0.6499(5) -0.0640(6) 0.067(2) Uani d . 1 . N
  H5A 0.539(4)  0.677(3)  -0.1510(16) 0.100 Uiso calc R 1 . H
  H5B 0.560(4)  0.5795(6) -0.069(5)  0.100 Uiso calc R 1 . H
  H5C 0.6553(10) 0.669(4)  -0.030(3)  0.100 Uiso calc R 1 . H
  N6 0.5731(10) 0.8228(8) 0.1194(11) 0.053(3) Uani d P 0.50 . N
  H6A 0.651(4)  0.7989(17) 0.178(8)  0.079 Uiso calc PR 0.50 . H
  H6B 0.531(3)  0.873(3)  0.163(9)  0.079 Uiso calc PR 0.50 . H
  H6C 0.599(7)  0.849(5)  0.0407(14) 0.079 Uiso calc PR 0.50 . H
  N66 0.3791(11) 0.8271(9) -0.0718(11) 0.060(3) Uani d P 0.50 . N
  H66A 0.353(10)  0.882(3)  -0.024(2)  0.090 Uiso calc PR 0.50 . H
  H66B 0.306(7)  0.808(3)  -0.139(6)  0.090 Uiso calc PR 0.50 . H
  H66C 0.454(3)  0.845(5)  -0.112(8)  0.090 Uiso calc PR 0.50 . H
  N8 0.3055(8) 0.7681(5) 0.1925(8) 0.084(2) Uani d . 1 . N
  H8A 0.321(5)  0.736(4)  0.278(2)  0.127 Uiso calc R 1 . H
  H8B 0.2139(8) 0.760(5)  0.152(3)  0.127 Uiso calc R 1 . H
  H8C 0.325(5)  0.8370(12) 0.204(6)  0.127 Uiso calc R 1 . H
  C1 0.5858(7) 0.2943(5) 0.4361(7) 0.053(2) Uani d . 1 . C
  C2 0.7879(7) 0.4645(5) 0.6175(8) 0.058(2) Uani d . 1 . C
  C3 0.5581(7) 0.5487(5) 0.3203(8) 0.056(2) Uani d . 1 . C
  C4 0.6771(7) -0.0484(6) 0.4433(7) 0.056(2) Uani d . 1 . C
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 0.0613(6) 0.0503(5) 0.0968(7) 0.0019(4) -0.0154(5) 0.0071(5)
  Cu2 0.0962(7) 0.0500(5) 0.0646(6) 0.0080(5) -0.0182(5) 0.0001(5)
  Cu3 0.0436(4) 0.0449(4) 0.0464(4) 0.0001(4) 0.0062(3) 0.0007(4)
  N1 0.076(4) 0.069(4) 0.059(4) 0.003(4) 0.004(3) 0.006(4)
  N2 0.081(4) 0.058(4) 0.089(5) 0.013(4) -0.004(4) -0.003(4)
  N3 0.072(4) 0.067(4) 0.057(4) -0.003(3) 0.004(3) 0.009(3)
  N4 0.058(4) 0.067(4) 0.069(4) -0.013(3) 0.011(3) 0.007(3)
  N5 0.066(4) 0.073(4) 0.063(4) -0.006(4) 0.018(3) 0.013(3)
  N6 0.039(5) 0.068(8) 0.056(6) -0.032(5) 0.021(5) -0.003(6)
  N66 0.060(7) 0.072(8) 0.055(7) -0.005(6) 0.025(5) 0.037(6)
  N8 0.093(5) 0.069(4) 0.100(5) -0.004(4) 0.041(4) 0.012(4)
  C1 0.052(4) 0.031(3) 0.070(4) -0.003(3) -0.005(3) -0.006(3)
  C2 0.057(4) 0.046(4) 0.064(4) 0.002(3) -0.010(3) 0.001(3)
  C3 0.048(4) 0.043(4) 0.068(4) -0.008(3) -0.016(3) 0.004(4)
  C4 0.052(4) 0.056(4) 0.056(4) 0.001(4) -0.006(3) -0.009(4)
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 C2 . 1.928(7) yes
  Cu1 C1 . 1.947(7) yes
  Cu1 C3 . 1.954(7) yes
  Cu1 Cu1 3_666 2.807(2) ?
  Cu2 C4 . 1.925(7) yes
  Cu2 N2 . 1.932(7) yes
  Cu2 N1 . 1.970(7) yes
  Cu2 Cu2 3_656 2.845(2) ?
  Cu3 N5 . 2.000(6) yes
  Cu3 N6 . 2.003(9) yes
  Cu3 N8 . 2.025(6) yes
  Cu3 N66 . 2.045(10) yes
  Cu3 N3 . 2.066(6) yes
  Cu3 N4 . 2.070(6) yes
  N1 C1 . 1.121(8) ?
  N2 C2 4_565 1.155(8) ?
  N3 C3 . 1.111(8) ?
  N4 C4 4_565 1.122(8) ?
  N5 H5A . 0.89 ?
  N5 H5B . 0.89 ?
  N5 H5C . 0.89 ?
  N6 H6A . 0.89 ?
  N6 H6B . 0.89 ?
  N6 H6C . 0.89 ?
  N66 H66A . 0.89 ?
  N66 H66B . 0.89 ?
  N66 H66C . 0.89 ?
  N8 H8A . 0.89 ?
  N8 H8B . 0.89 ?
  N8 H8C . 0.89 ?
  C2 N2 4_666 1.155(8) ?
  C4 N4 4_666 1.122(8) ?
_cod_database_code 2008864