data_2011177
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  783
_journal_page_last  785
_publ_section_title
;
Ni(bipy)~2~Ni(CN)~4~, a new type of one-dimensional square tetracyano complex
;
loop_
_publ_author_name
  "Juraj \<Cern\'ak"
  'Abboud, Khalil A.'
_chemical_formula_moiety  'C24 H16 N8 Ni2'
_chemical_formula_sum  'C24 H16 N8 Ni2'
_chemical_formula_iupac  '[Ni2 (C N)4 (C10 H8 N2)2]'
_chemical_formula_weight  533.87
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  14.0670(10)
_cell_length_b  10.1759(7)
_cell_length_c  15.7550(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2255.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.572
_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  .0000 1.0000  .0000  .0358(2) Uani d S 1 . . Ni
  C1  -.1310(4)  .9967(4)  .0161(3)  .0487(12) Uani d . 1 . . C
  N1  -.2120(3)  .9886(4)  .0280(3)  .0705(13) Uani d . 1 . . N
  C2  .0104(3)  .8965(3)  .0977(2)  .0374(9) Uani d . 1 . . C
  N2  .0122(2)  .8285(3)  .1555(2)  .0379(8) Uani d . 1 . . N
  Ni2  .0000  .68814(6)  .2500  .02755(19) Uani d S 1 . . Ni
  N3  .1456(2)  .6696(3)  .25754(19)  .0373(7) Uani d . 1 . . N
  N4  .0246(3)  .5378(3)  .1602(2)  .0392(9) Uani d . 1 . . N
  C3  .2020(3)  .7405(5)  .3074(3)  .0560(12) Uani d . 1 . . C
  H3A  .1748  .8070  .3420  .067 Uiso calc R 1 . . H
  C4  .3003(4)  .7203(7)  .3104(4)  .0808(18) Uani d . 1 . . C
  H4A  .3399  .7714  .3464  .097 Uiso calc R 1 . . H
  C5  .3382(4)  .6218(7)  .2584(4)  .0789(18) Uani d . 1 . . C
  H5A  .4046  .6051  .2591  .095 Uiso calc R 1 . . H
  C6  .2808(4)  .5501(6)  .2071(4)  .0706(15) Uani d . 1 . . C
  H6A  .3067  .4844  .1710  .085 Uiso calc R 1 . . H
  C7  .1838(3)  .5742(4)  .2079(3)  .0475(11) Uani d . 1 . . C
  C8  .1153(3)  .4985(4)  .1559(3)  .0477(11) Uani d . 1 . . C
  C9  .1415(4)  .3923(5)  .1049(3)  .0660(15) Uani d . 1 . . C
  H9A  .2056  .3634  .1021  .079 Uiso calc R 1 . . H
  C10  .0703(5)  .3299(5)  .0581(3)  .0773(19) Uani d . 1 . . C
  H10A  .0863  .2574  .0228  .093 Uiso calc R 1 . . H
  C11  -.0191(4)  .3704(5)  .0620(3)  .0686(17) Uani d . 1 . . C
  H11A  -.0672  .3280  .0297  .082 Uiso calc R 1 . . H
  C12  -.0412(4)  .4761(5)  .1144(3)  .0548(13) Uani d . 1 . . C
  H12A  -.1053  .5052  .1175  .066 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
  Ni1  .0625(5)  .0245(3)  .0203(3)  -.0033(4)  -.0065(3)  .0036(2)
  C1  .070(3)  .037(2)  .038(3)  .002(2)  -.009(2)  .010(2)
  N1  .066(3)  .084(3)  .061(3)  .010(2)  -.005(2)  .019(2)
  C2  .062(3)  .0259(17)  .0243(17)  -.0039(19)  -.0022(19)  -.0006(14)
  N2  .060(2)  .0297(15)  .0235(15)  -.0055(15)  -.0073(15)  .0013(12)
  Ni2  .0443(4)  .0217(3)  .0167(3)  .000  .0015(3)  .000
  N3  .0479(19)  .0328(16)  .0313(17)  -.0019(13)  -.0005(16)  .0049(15)
  N4  .067(3)  .0285(16)  .0223(15)  -.0076(15)  .0136(15)  -.0003(14)
  C3  .057(3)  .056(3)  .055(3)  -.006(2)  -.011(2)  .008(2)
  C4  .061(4)  .097(5)  .085(4)  -.020(3)  -.022(3)  .025(4)
  C5  .047(3)  .107(5)  .082(4)  .004(3)  .008(3)  .024(4)
  C6  .057(3)  .075(4)  .079(4)  .007(3)  .024(3)  .013(3)
  C7  .052(3)  .041(2)  .049(3)  .006(2)  .019(2)  .008(2)
  C8  .070(3)  .034(2)  .039(2)  .000(2)  .021(2)  .0013(18)
  C9  .086(4)  .057(3)  .055(3)  .004(3)  .037(3)  -.001(3)
  C10  .133(6)  .047(3)  .052(3)  -.030(3)  .031(4)  -.022(3)
  C11  .120(6)  .050(3)  .036(2)  -.021(3)  .024(3)  -.019(2)
  C12  .089(4)  .044(3)  .031(2)  -.020(2)  .012(2)  -.006(2)
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 C1 5_575 1.860(6) ?
  Ni1 C1 . 1.860(6) yes
  Ni1 C2 . 1.871(4) yes
  Ni1 C2 5_575 1.871(4) ?
  C1 N1 . 1.159(7) ?
  C2 N2 . 1.144(5) ?
  Ni2 N2 . 2.070(3) yes
  Ni2 N3 . 2.060(4) yes
  Ni2 N3 3 2.060(4) ?
  Ni2 N2 3 2.070(3) ?
  Ni2 N4 . 2.112(3) yes
  Ni2 N4 3 2.112(3) ?
  N3 C3 . 1.330(5) ?
  N3 C7 . 1.358(5) ?
  N4 C12 . 1.332(6) ?
  N4 C8 . 1.340(5) ?
  C3 C4 . 1.399(7) ?
  C3 H3A .  .9500 ?
  C4 C5 . 1.400(9) ?
  C4 H4A .  .9500 ?
  C5 C6 . 1.355(8) ?
  C5 H5A .  .9500 ?
  C6 C7 . 1.386(7) ?
  C6 H6A .  .9500 ?
  C7 C8 . 1.481(6) ?
  C8 C9 . 1.395(6) ?
  C9 C10 . 1.396(8) ?
  C9 H9A .  .9500 ?
  C10 C11 . 1.326(8) ?
  C10 H10A .  .9500 ?
  C11 C12 . 1.390(6) ?
  C11 H11A .  .9500 ?
  C12 H12A .  .9500 ?