#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012185.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
loop_
_publ_author_name
'Woodward, Jonathan D.'
'Backov, R\'enal'
'Abboud, Khalil A.'
'Talham, Daniel R.'
_publ_section_title
;
[Ni(terpy)(H~2~O)]-trans-[Ni-\m-(CN)~2~(CN)~2~]~n~, a one-dimensional
linear tetracyanonickelate chain
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1027
_journal_page_last               1029
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni2 (CN)4 (C15 H11 N3 )(H2 O)] '
_chemical_formula_moiety         'C19 H13 N7 Ni2 O'
_chemical_formula_sum            'C19 H13 N7 Ni2 O'
_chemical_formula_weight         236.39
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5712(8)
_cell_length_b                   11.5546(6)
_cell_length_c                   11.2428(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2007.4(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.564
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012185
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'
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) ?