#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202385.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_2202385
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m950
_journal_page_last  m952
_publ_section_title
;
[N,N'-Ethylenebis(salicylideneiminato)]nickel(II) dimethylformamide solvate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Lutz, Martin'
_chemical_formula_moiety  'C16 H14 N2 Ni O2 , C3 H7 N O'
_chemical_formula_sum  'C19 H21 N3 Ni O3'
_chemical_formula_iupac  '[Ni (C16 H14 N2 O2)] , C3 H7 N O'
_chemical_formula_weight  398.10
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  13.3866(2)
_cell_length_b  6.66900(10)
_cell_length_c  22.7332(4)
_cell_angle_alpha  90
_cell_angle_beta  118.0383(7)
_cell_angle_gamma  90
_cell_volume  1791.31(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.476
_diffrn_ambient_temperature  150(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 0.530497(15) 0.74371(2) 0.522475(9) 0.02046(8) Uani d . 1 . . Ni
  O1 0.68607(9) 0.76480(14) 0.56822(6) 0.0259(2) Uani d . 1 . . O
  O2 0.54460(9) 0.69921(17) 0.60638(5) 0.0269(2) Uani d . 1 . . O
  N1 0.52056(11) 0.77947(17) 0.43927(6) 0.0224(3) Uani d . 1 . . N
  N2 0.37450(11) 0.73126(16) 0.47902(7) 0.0218(3) Uani d . 1 . . N
  C1 0.75651(13) 0.7720(2) 0.54287(9) 0.0254(3) Uani d . 1 . . C
  C2 0.72154(14) 0.7834(2) 0.47386(9) 0.0261(3) Uani d . 1 . . C
  C3 0.80395(16) 0.7889(2) 0.45134(10) 0.0347(4) Uani d . 1 . . C
  H3 0.7802 0.7968 0.4049 0.042 Uiso calc R 1 . . H
  C4 0.91710(17) 0.7831(3) 0.49536(11) 0.0443(5) Uani d . 1 . . C
  H4 0.9715 0.7864 0.4797 0.053 Uiso calc R 1 . . H
  C5 0.95167(16) 0.7723(3) 0.56366(11) 0.0430(5) Uani d . 1 . . C
  H5 1.0302 0.7680 0.5943 0.052 Uiso calc R 1 . . H
  C6 0.87408(15) 0.7677(2) 0.58747(10) 0.0346(4) Uani d . 1 . . C
  H6 0.8997 0.7617 0.6341 0.042 Uiso calc R 1 . . H
  C7 0.60420(14) 0.7895(2) 0.42575(8) 0.0259(3) Uani d . 1 . . C
  H7 0.5864(14) 0.808(3) 0.3821(9) 0.028(4) Uiso d . 1 . . H
  C8 0.46276(13) 0.6869(2) 0.62272(8) 0.0257(3) Uani d . 1 . . C
  C9 0.34640(14) 0.7058(2) 0.57627(9) 0.0262(3) Uani d . 1 . . C
  C10 0.26440(15) 0.6927(3) 0.59885(9) 0.0348(4) Uani d . 1 . . C
  H10 0.1867 0.7089 0.5678 0.042 Uiso calc R 1 . . H
  C11 0.29455(17) 0.6574(3) 0.66443(10) 0.0419(4) Uani d . 1 . . C
  H11 0.2386 0.6490 0.6788 0.050 Uiso calc R 1 . . H
  C12 0.40873(17) 0.6339(3) 0.70963(9) 0.0426(5) Uani d . 1 . . C
  H12 0.4301 0.6069 0.7550 0.051 Uiso calc R 1 . . H
  C13 0.49147(16) 0.6489(3) 0.69003(9) 0.0367(4) Uani d . 1 . . C
  H13 0.5687 0.6335 0.7221 0.044 Uiso calc R 1 . . H
  C14 0.30902(14) 0.7234(2) 0.50656(9) 0.0263(3) Uani d . 1 . . C
  H14 0.2267(17) 0.719(2) 0.4763(10) 0.033(5) Uiso d . 1 . . H
  C15 0.32218(13) 0.7190(2) 0.40559(8) 0.0271(3) Uani d . 1 . . C
  H15A 0.2504 0.7956 0.3851 0.033 Uiso calc R 1 . . H
  H15B 0.3053 0.5775 0.3910 0.033 Uiso calc R 1 . . H
  C16 0.40461(13) 0.8057(2) 0.38425(8) 0.0264(3) Uani d . 1 . . C
  H16A 0.3967 0.7360 0.3438 0.032 Uiso calc R 1 . . H
  H16B 0.3886 0.9500 0.3737 0.032 Uiso calc R 1 . . H
  O3 0.85282(14) 1.0721(2) 0.74247(7) 0.0597(4) Uani d . 1 . . O
  N3 0.87869(12) 0.74635(18) 0.77418(7) 0.0309(3) Uani d . 1 . . N
  C17 0.82376(17) 0.8970(3) 0.73340(9) 0.0401(4) Uani d . 1 . . C
  H17 0.7539(16) 0.851(3) 0.6945(10) 0.047(5) Uiso d . 1 . . H
  C18 0.8378(2) 0.5422(3) 0.75931(12) 0.0622(6) Uani d . 1 . . C
  H18A 0.8218 0.4922 0.7946 0.093 Uiso calc R 1 . . H
  H18B 0.8955 0.4575 0.7568 0.093 Uiso calc R 1 . . H
  H18C 0.7684 0.5385 0.7165 0.093 Uiso calc R 1 . . H
  C19 0.9836(2) 0.7788(3) 0.83410(11) 0.0610(7) Uani d . 1 . . C
  H19A 0.9749 0.7376 0.8728 0.092 Uiso calc R 1 . . H
  H19B 1.0034 0.9214 0.8380 0.092 Uiso calc R 1 . . H
  H19C 1.0437 0.6996 0.8323 0.092 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 0.01799(12) 0.02267(12) 0.01915(12) -0.00080(7) 0.00742(8) -0.00012(7)
  O1 0.0195(5) 0.0326(6) 0.0240(6) -0.0026(4) 0.0089(5) -0.0012(4)
  O2 0.0236(6) 0.0349(6) 0.0216(5) -0.0010(5) 0.0101(5) 0.0006(5)
  N1 0.0228(7) 0.0209(6) 0.0212(6) 0.0003(5) 0.0086(5) 0.0001(5)
  N2 0.0201(6) 0.0210(6) 0.0221(6) 0.0007(5) 0.0081(5) 0.0008(5)
  C1 0.0229(8) 0.0204(7) 0.0335(9) -0.0025(6) 0.0137(7) -0.0025(6)
  C2 0.0270(8) 0.0205(7) 0.0344(9) -0.0021(6) 0.0174(7) -0.0019(6)
  C3 0.0356(10) 0.0347(9) 0.0422(10) -0.0044(7) 0.0252(8) -0.0023(7)
  C4 0.0335(10) 0.0535(12) 0.0584(13) -0.0065(8) 0.0321(10) -0.0088(9)
  C5 0.0225(9) 0.0521(12) 0.0523(12) -0.0048(7) 0.0160(8) -0.0105(9)
  C6 0.0246(8) 0.0389(10) 0.0366(10) -0.0032(7) 0.0112(8) -0.0059(7)
  C7 0.0326(9) 0.0227(8) 0.0245(8) -0.0015(6) 0.0151(7) 0.0003(6)
  C8 0.0323(8) 0.0200(7) 0.0275(8) -0.0019(6) 0.0164(7) -0.0032(6)
  C9 0.0301(8) 0.0206(7) 0.0344(9) 0.0013(6) 0.0206(7) 0.0003(6)
  C10 0.0360(10) 0.0325(8) 0.0456(11) 0.0018(7) 0.0273(9) 0.0008(8)
  C11 0.0522(12) 0.0390(10) 0.0531(12) 0.0031(9) 0.0401(10) -0.0008(9)
  C12 0.0617(13) 0.0440(11) 0.0338(10) -0.0008(9) 0.0321(10) -0.0041(8)
  C13 0.0417(10) 0.0412(10) 0.0291(9) -0.0010(8) 0.0182(8) -0.0037(7)
  C14 0.0205(8) 0.0233(8) 0.0339(9) 0.0012(6) 0.0118(7) 0.0023(6)
  C15 0.0210(8) 0.0314(8) 0.0222(8) -0.0010(6) 0.0047(6) 0.0017(6)
  C16 0.0261(8) 0.0283(8) 0.0212(8) 0.0007(6) 0.0081(6) 0.0032(6)
  O3 0.0895(12) 0.0333(7) 0.0569(9) 0.0094(7) 0.0350(9) 0.0086(7)
  N3 0.0297(8) 0.0296(7) 0.0257(7) 0.0003(5) 0.0066(6) -0.0007(5)
  C17 0.0462(11) 0.0406(10) 0.0295(9) 0.0105(9) 0.0143(9) 0.0026(8)
  C18 0.0729(15) 0.0347(10) 0.0594(14) -0.0095(10) 0.0149(12) -0.0048(10)
  C19 0.0445(13) 0.0583(14) 0.0458(13) -0.0053(10) -0.0073(10) 0.0029(10)
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 O1 . 1.8445(11) yes
  Ni1 N2 . 1.8451(13) yes
  Ni1 N1 . 1.8483(13) yes
  Ni1 O2 . 1.8503(11) yes
  Ni1 Ni1 3_666 3.3901(3) yes
  Ni1 Ni1 3_676 3.5513(3) yes
  O1 C1 . 1.317(2) yes
  O2 C8 . 1.3143(18) yes
  N1 C7 . 1.295(2) yes
  N1 C16 . 1.4762(19) yes
  N2 C14 . 1.296(2) yes
  N2 C15 . 1.478(2) yes
  C1 C2 . 1.413(2) yes
  C1 C6 . 1.416(2) yes
  C2 C3 . 1.418(2) yes
  C2 C7 . 1.432(2) yes
  C3 C4 . 1.368(3) yes
  C3 H3 . 0.9500 ?
  C4 C5 . 1.398(3) yes
  C4 H4 . 0.9500 ?
  C5 C6 . 1.379(3) yes
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 H7 . 0.914(18) ?
  C8 C13 . 1.414(2) yes
  C8 C9 . 1.418(2) yes
  C9 C10 . 1.416(2) yes
  C9 C14 . 1.425(2) yes
  C10 C11 . 1.369(3) yes
  C10 H10 . 0.9500 ?
  C11 C12 . 1.393(3) yes
  C11 H11 . 0.9500 ?
  C12 C13 . 1.378(2) yes
  C12 H12 . 0.9500 ?
  C13 H13 . 0.9500 ?
  C14 H14 . 0.99(2) ?
  C15 C16 . 1.514(2) yes
  C15 H15A . 0.9900 ?
  C15 H15B . 0.9900 ?
  C16 H16A . 0.9900 ?
  C16 H16B . 0.9900 ?
  O3 C17 . 1.218(2) yes
  N3 C17 . 1.330(2) yes
  N3 C19 . 1.441(2) yes
  N3 C18 . 1.447(2) yes
  C17 H17 . 0.99(2) ?
  C18 H18A . 0.9800 ?
  C18 H18B . 0.9800 ?
  C18 H18C . 0.9800 ?
  C19 H19A . 0.9800 ?
  C19 H19B . 0.9800 ?
  C19 H19C . 0.9800 ?
_cod_database_code 2202385