#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012185.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_2012185
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1027
_journal_page_last  1029
_publ_section_title
;
[Ni(terpy)(H~2~O)]-trans-[Ni-\m-(CN)~2~(CN)~2~]~n~, a one-dimensional
linear tetracyanonickelate chain
;
loop_
_publ_author_name
  'Woodward, Jonathan D.'
  "Backov, R\'enal"
  'Abboud, Khalil A.'
  'Talham, Daniel R.'
_chemical_formula_moiety  'C19 H13 N7 Ni2 O'
_chemical_formula_sum  'C19 H13 N7 Ni2 O'
_chemical_formula_iupac  '[Ni2 (CN)4 (C15 H11 N3 )(H2 O)] '
_chemical_formula_weight  236.39
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  15.5712(8)
_cell_length_b  11.5546(6)
_cell_length_c  11.2428(6)
_cell_angle_alpha  90.00
_cell_angle_beta  97.0760(10)
_cell_angle_gamma  90.00
_cell_volume  2007.4(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.564
_diffrn_ambient_temperature  173(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
  Ni1  .7500  .2500  .0000  .02335(12) Uani d S 1 . . Ni
  C1  .81308(16)  .1397(2)  .0950(2)  .0315(6) Uani d . 1 . . C
  N1  .85152(17)  .0713(2)  .1529(2)  .0531(7) Uani d . 1 . . N
  C2  .66616(14)  .2547(2)  .1047(2)  .0268(5) Uani d . 1 . . C
  N2  .61120(12)  .25587(19)  .16389(19)  .0310(5) Uani d . 1 . . N
  Ni2  .5000  .25378(4)  .2500  .02138(12) Uani d S 1 . . Ni
  O1  .5000  .4305(3)  .2500  .0764(12) Uani d S 1 . . O
  H1  .451(2)  .483(3)  .224(3)  .086(12) Uiso d . 1 . . H
  N3  .5000  .0800(2)  .2500  .0240(6) Uani d S 1 . . N
  N4  .42238(12)  .21546(18)  .08575(17)  .0260(4) Uani d . 1 . . N
  C3  .38415(16)  .2909(3)  .0051(2)  .0343(6) Uani d . 1 . . C
  H3  .3951  .3712  .0171  .041 Uiso calc R 1 . . H
  C4  .32910(16)  .2558(3)  -.0951(2)  .0408(7) Uani d . 1 . . C
  H4  .3031  .3111  -.1509  .049 Uiso calc R 1 . . H
  C5  .31294(17)  .1395(3)  -.1120(2)  .0421(7) Uani d . 1 . . C
  H5  .2748  .1135  -.1791  .051 Uiso calc R 1 . . H
  C6  .35260(16)  .0610(3)  -.0307(2)  .0373(6) Uani d . 1 . . C
  H6  .3425  -.0196  -.0417  .045 Uiso calc R 1 . . H
  C7  .40754(15)  .1010(2)  .0675(2)  .0274(5) Uani d . 1 . . C
  C8  .45393(14)  .0233(2)  .1599(2)  .0260(5) Uani d . 1 . . C
  C9  .45264(16)  -.0971(2)  .1575(2)  .0330(6) Uani d . 1 . . C
  H9  .4199  -.1375  .0937  .040 Uiso calc R 1 . . H
  C10  .5000  -.1566(3)  .2500  .0374(9) Uani d S 1 . . C
  H10  .5000  -.2388  .2500  .045 Uiso calc SR 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
  Ni1  .01807(19)  .0288(2)  .0244(2)  -.00027(18)  .00744(15)  .00074(19)
  C1  .0272(12)  .0348(15)  .0331(13)  -.0014(11)  .0056(10)  -.0003(12)
  N1  .0521(15)  .0480(17)  .0575(16)  .0115(13)  .0005(13)  .0088(13)
  C2  .0221(10)  .0326(13)  .0258(11)  -.0024(11)  .0035(9)  -.0030(11)
  N2  .0231(9)  .0430(13)  .0279(10)  -.0015(10)  .0075(8)  .0015(10)
  Ni2  .01729(19)  .0258(2)  .0220(2)  .000  .00623(14)  .000
  O1  .0416(19)  .0340(19)  .146(4)  .000  -.019(2)  .000
  N3  .0180(13)  .0281(16)  .0268(14)  .000  .0058(11)  .000
  N4  .0226(9)  .0338(12)  .0228(10)  .0008(8)  .0069(8)  .0002(8)
  C3  .0319(13)  .0419(16)  .0297(13)  .0045(12)  .0067(11)  .0039(12)
  C4  .0348(13)  .059(2)  .0281(13)  .0120(14)  .0011(10)  .0066(13)
  C5  .0322(14)  .065(2)  .0274(14)  .0027(14)  -.0027(11)  -.0057(14)
  C6  .0320(13)  .0462(17)  .0335(14)  -.0039(12)  .0029(11)  -.0089(12)
  C7  .0225(11)  .0355(14)  .0252(12)  -.0005(10)  .0074(9)  -.0032(10)
  C8  .0211(11)  .0309(14)  .0272(12)  -.0009(10)  .0077(9)  -.0030(10)
  C9  .0305(12)  .0335(14)  .0356(14)  -.0048(11)  .0073(11)  -.0059(11)
  C10  .038(2)  .026(2)  .051(2)  .000  .0155(18)  .000
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
  Ni1 C2 . 1.863(2) yes
  Ni1 C2 7_655 1.863(2) ?
  Ni1 C1 7_655 1.863(3) ?
  Ni1 C1 . 1.863(3) yes
  C1 N1 . 1.145(3) yes
  C2 N2 . 1.147(3) yes
  N2 Ni2 . 2.085(2) yes
  Ni2 N3 . 2.008(3) yes
  Ni2 O1 . 2.041(3) yes
  Ni2 N2 2_655 2.085(2) ?
  Ni2 N4 . 2.125(2) yes
  Ni2 N4 2_655 2.125(2) ?
  O1 H1 . 1.00(3) ?
  N3 C8 . 1.339(3) ?
  N3 C8 2_655 1.339(3) ?
  N4 C3 . 1.342(3) ?
  N4 C7 . 1.354(3) ?
  C3 C4 . 1.389(4) ?
  C4 C5 . 1.377(4) ?
  C5 C6 . 1.378(4) ?
  C6 C7 . 1.390(3) ?
  C7 C8 . 1.490(3) ?
  C8 C9 . 1.392(4) ?
  C9 C10 . 1.382(3) ?
  C10 C9 2_655 1.382(3) ?