#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014061.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_2014061
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m212
_journal_page_last  m214
_publ_section_title
;
A heterometallic polymeric complex: [Cu~2~(N~3~)~2~(medpt)~2~{Ni(CN)~4~}]~n~
[medpt is bis(3-aminopropyl)methylamine]
;
_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
  'Ghoshal, Debajyoti'
  'Maji, Tapas Kumar'
  'Rosair, Georgina'
  'Mostafa, Golam'
_chemical_formula_moiety  'C18 H38 Cu2 N16 Ni'
_chemical_formula_sum  'C18 H38 Cu2 N16 Ni'
_chemical_formula_iupac  '[Cu2 Ni (C N)4 (N3)2 (C7 H19 N3)2]'
_chemical_formula_weight  664.43
_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  7.4094(9)
_cell_length_b  14.5472(16)
_cell_length_c  12.8512(19)
_cell_angle_alpha  90.00
_cell_angle_beta  97.757(11)
_cell_angle_gamma  90.00
_cell_volume  1372.5(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.608
_diffrn_ambient_temperature  160(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 0.43217(6) 0.99616(3) 0.34460(4) 0.01568(17) Uani d . 1 . . Cu
  N1 0.3096(5) 1.0570(3) 0.4633(3) 0.0260(9) Uani d . 1 . . N
  N2 0.1533(5) 1.0811(3) 0.4520(3) 0.0205(8) Uani d . 1 . . N
  N3 0.0026(5) 1.1055(3) 0.4455(3) 0.0291(9) Uani d . 1 . . N
  N5 0.3363(5) 0.8764(3) 0.3917(3) 0.0216(8) Uani d . 1 . . N
  H5A 0.4213 0.8538 0.4418 0.026 Uiso calc R 1 . . H
  H5B 0.2380 0.8896 0.4231 0.026 Uiso calc R 1 . . H
  N6 0.5784(5) 1.1121(2) 0.3399(3) 0.0195(8) Uani d . 1 . . N
  H6A 0.5268 1.1559 0.3756 0.023 Uiso calc R 1 . . H
  H6B 0.6907 1.1017 0.3742 0.023 Uiso calc R 1 . . H
  N7 0.5887(5) 0.9311(2) 0.2383(3) 0.0176(8) Uani d . 1 . . N
  C1 0.2837(6) 0.8011(3) 0.3173(4) 0.0272(11) Uani d . 1 . . C
  H1A 0.1803 0.8211 0.2653 0.033 Uiso calc R 1 . . H
  H1B 0.2436 0.7475 0.3556 0.033 Uiso calc R 1 . . H
  C2 0.4425(7) 0.7738(3) 0.2610(4) 0.0310(11) Uani d . 1 . . C
  H2A 0.4092 0.7173 0.2199 0.037 Uiso calc R 1 . . H
  H2B 0.5479 0.7588 0.3142 0.037 Uiso calc R 1 . . H
  C3 0.5005(7) 0.8468(3) 0.1874(4) 0.0271(11) Uani d . 1 . . C
  H3A 0.5846 0.8189 0.1451 0.032 Uiso calc R 1 . . H
  H3B 0.3938 0.8657 0.1401 0.032 Uiso calc R 1 . . H
  C4 0.7695(6) 0.9054(3) 0.2953(4) 0.0249(10) Uani d . 1 . . C
  H4A 0.8420 0.8754 0.2467 0.037 Uiso calc R 1 . . H
  H4B 0.7530 0.8630 0.3525 0.037 Uiso calc R 1 . . H
  H4C 0.8327 0.9608 0.3243 0.037 Uiso calc R 1 . . H
  C5 0.6174(6) 0.9924(3) 0.1480(3) 0.0211(9) Uani d . 1 . . C
  H5C 0.4974 1.0044 0.1062 0.025 Uiso calc R 1 . . H
  H5D 0.6921 0.9586 0.1023 0.025 Uiso calc R 1 . . H
  C6 0.7088(6) 1.0845(3) 0.1766(4) 0.0252(11) Uani d . 1 . . C
  H6C 0.8273 1.0731 0.2203 0.030 Uiso calc R 1 . . H
  H6D 0.7339 1.1152 0.1113 0.030 Uiso calc R 1 . . H
  C7 0.5975(7) 1.1485(3) 0.2352(4) 0.0258(11) Uani d . 1 . . C
  H7A 0.6573 1.2094 0.2426 0.031 Uiso calc R 1 . . H
  H7B 0.4752 1.1566 0.1946 0.031 Uiso calc R 1 . . H
  Ni1 0.0000 1.0000 0.0000 0.0149(2) Uani d S 1 . . Ni
  C8 0.1286(6) 1.0183(3) 0.1337(3) 0.0163(9) Uani d . 1 . . C
  C9 0.0012(6) 0.8734(3) 0.0260(3) 0.0199(10) Uani d . 1 . . C
  N8 0.2088(5) 1.0268(3) 0.2157(3) 0.0229(9) Uani d . 1 . . N
  N9 0.0029(6) 0.7950(3) 0.0431(4) 0.0317(10) 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
  Cu1 0.0149(3) 0.0135(3) 0.0195(3) -0.0014(2) 0.00556(19) -0.0023(2)
  N1 0.017(2) 0.031(2) 0.032(2) -0.0036(18) 0.0095(17) -0.0108(19)
  N2 0.024(2) 0.0160(18) 0.023(2) -0.0029(16) 0.0077(15) -0.0043(16)
  N3 0.023(2) 0.028(2) 0.037(2) 0.0065(17) 0.0046(17) 0.001(2)
  N5 0.0216(19) 0.0207(19) 0.023(2) -0.0041(16) 0.0069(15) 0.0043(17)
  N6 0.0191(19) 0.0145(18) 0.025(2) -0.0023(15) 0.0043(15) -0.0035(16)
  N7 0.0189(18) 0.0112(17) 0.0230(19) 0.0020(14) 0.0043(15) -0.0029(15)
  C1 0.024(2) 0.018(2) 0.038(3) -0.0068(19) -0.001(2) 0.001(2)
  C2 0.032(3) 0.016(2) 0.045(3) -0.004(2) 0.003(2) -0.006(2)
  C3 0.033(3) 0.021(2) 0.027(2) -0.002(2) 0.002(2) -0.010(2)
  C4 0.024(2) 0.022(2) 0.029(2) 0.0070(19) 0.0042(19) 0.000(2)
  C5 0.022(2) 0.023(2) 0.019(2) 0.0033(19) 0.0084(17) 0.001(2)
  C6 0.023(2) 0.023(2) 0.032(3) -0.0020(19) 0.014(2) 0.005(2)
  C7 0.029(3) 0.014(2) 0.036(3) 0.0020(19) 0.012(2) 0.005(2)
  Ni1 0.0156(4) 0.0120(4) 0.0175(4) 0.0005(3) 0.0035(3) -0.0001(3)
  C8 0.017(2) 0.012(2) 0.021(2) 0.0011(16) 0.0061(17) -0.0001(17)
  C9 0.020(2) 0.020(2) 0.021(2) -0.0027(18) 0.0065(19) -0.0001(18)
  N8 0.0184(19) 0.022(2) 0.029(2) 0.0021(15) 0.0046(17) -0.0023(17)
  N9 0.040(2) 0.020(2) 0.035(2) -0.0052(18) 0.0035(19) 0.0040(19)
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 N5 . 2.006(4) yes
  Cu1 N6 . 2.009(4) yes
  Cu1 N1 . 2.075(4) yes
  Cu1 N7 . 2.130(3) yes
  Cu1 N8 . 2.222(4) yes
  Cu1 N1 3_676 3.013(4) yes
  N1 N2 . 1.200(5) ?
  N2 N3 . 1.164(5) ?
  N5 C1 . 1.470(6) ?
  N6 C7 . 1.470(6) ?
  N7 C4 . 1.485(6) ?
  N7 C3 . 1.498(6) ?
  N7 C5 . 1.500(5) ?
  C1 C2 . 1.516(7) ?
  C2 C3 . 1.522(7) ?
  C5 C6 . 1.524(6) ?
  C6 C7 . 1.511(6) ?
  N5 H5A . 0.90 ?
  N5 H5B . 0.90 ?
  N6 H6B . 0.90 ?
  N6 H6A . 0.90 ?
  C1 H1A . 0.99 ?
  C1 H1B . 0.99 ?
  C2 H2A . 0.99 ?
  C2 H2B . 0.99 ?
  C3 H3A . 0.97 ?
  C3 H3B . 0.97 ?
  C4 H4A . 0.98 ?
  C4 H4B . 0.98 ?
  C4 H4C . 0.98 ?
  C5 H5C . 0.99 ?
  C5 H5D . 0.99 ?
  C6 H6C . 0.99 ?
  C6 H6D . 0.99 ?
  C7 H7A . 0.99 ?
  C7 H7B . 0.99 ?
  Ni1 C8 3_575 1.868(4) ?
  Ni1 C8 . 1.868(4) yes
  Ni1 C9 3_575 1.871(5) ?
  Ni1 C9 . 1.871(5) yes
  C8 N8 . 1.145(6) ?
  C9 N9 . 1.162(6) ?
_cod_database_code 2014061