#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200437.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_2200437
loop_
_publ_author_name
'Fontaine, Fr\'ed\'eric-Georges'
_publ_section_title
;
cis-Bis(2,2-bipyridine)dichloronickel(II) methanol solvate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m270
_journal_page_last               m271
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni Cl2 (C10 H8 N2)2], C1 H4 O1'
_chemical_formula_moiety         'C20 H16 Cl2 N4 Ni1, C1 H4 O1'
_chemical_formula_sum            'C21 H20 Cl2 N4 Ni O'
_chemical_formula_weight         474.020
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.455(3)
_cell_length_b                   13.830(4)
_cell_length_c                   28.548(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4128(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.526
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -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_group
_atom_site_type_symbol
Ni .14225(6) .39332(5) .38102(2) .0470(2) Uani d . 1 . Ni
Cl1 .28217(11) .26123(7) .36335(4) .0605(3) Uani d . 1 . Cl
Cl2 .29823(10) .47056(8) .43132(4) .0577(3) Uani d . 1 . Cl
N1 .2053(3) .4614(2) .32013(12) .0471(9) Uani d . 1 . N
N2 .0161(3) .3383(2) .33035(13) .0501(9) Uani d . 1 . N
C1 .3009(4) .5259(3) .31710(18) .0573(12) Uani d . 1 . C
H1 .3350 .5512 .3446 .069 Uiso calc R 1 . H
C2 .3506(4) .5561(3) .27465(19) .0651(14) Uani d . 1 . C
H2 .4182 .5998 .2737 .078 Uiso calc R 1 . H
C3 .2991(5) .5209(3) .23441(19) .0650(14) Uani d . 1 . C
H3 .3321 .5399 .2056 .078 Uiso calc R 1 . H
C4 .1980(4) .4573(3) .23634(17) .0584(12) Uani d . 1 . C
H4 .1599 .4343 .2091 .070 Uiso calc R 1 . H
C5 .1548(4) .4286(3) .27983(17) .0485(11) Uani d . 1 . C
C6 .0469(4) .3582(3) .28575(17) .0490(11) Uani d . 1 . C
C7 -.0171(4) .3162(3) .24814(18) .0579(12) Uani d . 1 . C
H7 .0078 .3294 .2175 .069 Uiso calc R 1 . H
C8 -.1182(4) .2547(3) .2571(2) .0669(14) Uani d . 1 . C
H8 -.1625 .2257 .2325 .080 Uiso calc R 1 . H
C9 -.1520(4) .2370(3) .30239(18) .0655(14) Uani d . 1 . C
H9 -.2209 .1968 .3091 .079 Uiso calc R 1 . H
C10 -.0836(4) .2789(3) .33783(18) .0599(13) Uani d . 1 . C
H10 -.1073 .2656 .3686 .072 Uiso calc R 1 . H
N3 .0100(3) .4972(2) .40138(12) .0476(9) Uani d . 1 . N
N4 .0490(3) .3248(2) .43582(12) .0473(9) Uani d . 1 . N
C11 -.0042(4) .5849(3) .38084(16) .0526(11) Uani d . 1 . C
H11 .0460 .6004 .3550 .063 Uiso calc R 1 . H
C12 -.0910(4) .6517(3) .39726(18) .0613(14) Uani d . 1 . C
H12 -.0989 .7116 .3827 .074 Uiso calc R 1 . H
C13 -.1652(4) .6296(3) .43496(18) .0641(14) Uani d . 1 . C
H13 -.2248 .6740 .4460 .077 Uiso calc R 1 . H
C14 -.1515(4) .5405(3) .45685(17) .0566(12) Uani d . 1 . C
H14 -.2004 .5246 .4830 .068 Uiso calc R 1 . H
C15 -.0625(4) .4757(3) .43855(15) .0459(10) Uani d . 1 . C
C16 -.0420(4) .3774(3) .45807(15) .0472(11) Uani d . 1 . C
C17 -.1105(4) .3419(3) .49582(16) .0570(12) Uani d . 1 . C
H17 -.1710 .3802 .5108 .068 Uiso calc R 1 . H
C18 -.0872(4) .2482(4) .51086(17) .0638(14) Uani d . 1 . C
H18 -.1318 .2226 .5362 .077 Uiso calc R 1 . H
C19 .0029(5) .1934(3) .48768(17) .0632(14) Uani d . 1 . C
H19 .0186 .1299 .4968 .076 Uiso calc R 1 . H
C20 .0697(4) .2334(3) .45087(16) .0557(12) Uani d . 1 . C
H20 .1313 .1962 .4358 .067 Uiso calc R 1 . H
O1 .5478(3) .3869(3) .36236(13) .0820(11) Uani d . 1 . O
H1A .4736 .3835 .3716 .123 Uiso calc R 1 . H
C21 .6168(5) .4483(5) .3914(2) .110(2) Uani d . 1 . C
H21A .5642 .5023 .4001 .165 Uiso calc R 1 . H
H21B .6912 .4711 .3751 .165 Uiso calc R 1 . H
H21C .6425 .4139 .4190 .165 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
Ni .0391(4) .0358(3) .0661(5) -.0005(3) .0029(4) .0016(4)
Cl1 .0551(7) .0446(6) .0817(8) .0097(5) .0058(6) .0002(6)
Cl2 .0476(6) .0519(6) .0737(8) -.0042(6) -.0020(6) -.0024(6)
N1 .0394(19) .0383(18) .063(2) .0000(17) .0034(18) .0029(18)
N2 .041(2) .043(2) .066(3) -.0018(17) .0044(19) .0034(19)
C1 .043(2) .042(2) .087(4) -.005(2) .005(3) .006(3)
C2 .049(3) .042(2) .105(4) -.002(2) .014(3) .018(3)
C3 .062(3) .054(3) .079(4) .006(3) .010(3) .014(3)
C4 .054(3) .052(3) .070(3) .002(2) .004(3) .008(3)
C5 .040(2) .039(2) .066(3) .008(2) .003(2) .008(2)
C6 .038(2) .039(2) .070(3) .0038(19) -.002(2) .001(2)
C7 .057(3) .052(3) .065(3) .007(2) -.007(3) .003(3)
C8 .063(3) .049(3) .089(4) -.008(3) -.009(3) -.010(3)
C9 .054(3) .057(3) .085(4) -.016(3) -.007(3) -.004(3)
C10 .047(3) .059(3) .074(3) -.015(2) .003(3) .000(3)
N3 .0374(19) .0407(19) .065(2) -.0018(15) -.0017(18) -.0010(18)
N4 .040(2) .0401(19) .062(2) -.0041(16) -.0027(18) .0038(18)
C11 .044(2) .045(2) .069(3) .004(2) .000(2) .004(2)
C12 .054(3) .040(2) .090(4) .006(2) -.006(3) -.005(3)
C13 .049(3) .051(3) .092(4) .007(2) .004(3) -.013(3)
C14 .038(2) .058(3) .074(3) .001(2) .001(2) -.007(3)
C15 .034(2) .044(2) .060(3) -.005(2) .000(2) -.002(2)
C16 .037(2) .050(3) .055(3) -.005(2) .000(2) .001(2)
C17 .044(3) .058(3) .069(3) -.006(2) .006(2) .002(3)
C18 .055(3) .068(3) .068(4) -.016(3) .004(3) .009(3)
C19 .062(3) .050(3) .077(4) -.011(3) -.005(3) .015(3)
C20 .052(3) .044(2) .071(3) .001(2) -.004(3) .008(2)
O1 .057(2) .090(3) .098(3) -.018(2) .002(2) .001(2)
C21 .075(4) .148(6) .107(5) -.039(4) .001(4) -.028(5)
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
Ni N4 . 2.073(3) y
Ni N3 . 2.077(3) y
Ni N1 . 2.084(3) y
Ni N2 . 2.100(4) y
Ni Cl1 . 2.3940(13) y
Ni Cl2 . 2.4213(13) y
N1 C1 . 1.342(5) n
N1 C5 . 1.344(5) n
N2 C6 . 1.342(5) n
N2 C10 . 1.344(5) n
C1 C2 . 1.384(6) n
C1 H1 . .9300 ?
C2 C3 . 1.359(6) n
C2 H2 . .9300 ?
C3 C4 . 1.376(6) n
C3 H3 . .9300 ?
C4 C5 . 1.380(6) n
C4 H4 . .9300 ?
C5 C6 . 1.500(5) n
C6 C7 . 1.392(6) n
C7 C8 . 1.380(6) n
C7 H7 . .9300 ?
C8 C9 . 1.364(6) n
C8 H8 . .9300 ?
C9 C10 . 1.368(6) n
C9 H9 . .9300 ?
C10 H10 . .9300 ?
N3 C15 . 1.338(5) n
N3 C11 . 1.356(5) n
N4 C20 . 1.351(5) n
N4 C16 . 1.357(5) n
C11 C12 . 1.377(5) n
C11 H11 . .9300 ?
C12 C13 . 1.361(6) n
C12 H12 . .9300 ?
C13 C14 . 1.389(6) n
C13 H13 . .9300 ?
C14 C15 . 1.394(5) n
C14 H14 . .9300 ?
C15 C16 . 1.484(5) n
C16 C17 . 1.384(5) n
C17 C18 . 1.387(6) n
C17 H17 . .9300 ?
C18 C19 . 1.378(6) n
C18 H18 . .9300 ?
C19 C20 . 1.378(6) n
C19 H19 . .9300 ?
C20 H20 . .9300 ?
O1 C21 . 1.388(5) n
O1 H1A . .8200 ?
C21 H21A . .9600 ?
C21 H21B . .9600 ?
C21 H21C . .9600 ?