#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011197.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_2011197
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  948
_journal_page_last  949
_publ_section_title
;
trans-Bis(diethanolamino)bis(isothiocyanato)nickel(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Yilmaz, Veysel T.'
  'Karada\-g, Ahmet'
  'Th\"one, Carsten'
  'Herbst-Irmer, Regine'
_chemical_name_common  'Bis(diethanolamine)bis(isothiocyanato)nickel(II)'
_chemical_formula_moiety  'C10 H22 N4 Ni O4 S2'
_chemical_formula_sum  'C10 H22 N4 Ni O4 S2'
_chemical_formula_iupac  '[Ni(SCN)2 (C4 H11 NO2 )2 ]'
_chemical_formula_weight  385.15
_chemical_melting_point  476
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.8157(8)
_cell_length_b  8.3508(10)
_cell_length_c  14.725(2)
_cell_angle_alpha  90.00
_cell_angle_beta  100.119(10)
_cell_angle_gamma  90.00
_cell_volume  825.08(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.550
_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  .5000  .5000  .01420(14) Uani d S 1 . . Ni
  S1  .22997(14)  .15137(11)  .27554(6)  .0283(2) Uani d . 1 . . S
  O1  .2858(3)  .5809(3)  .55181(15)  .0193(5) Uani d . 1 . . O
  H1  .294(6)  .606(4)  .599(3)  .033(12) Uiso d . 1 . . H
  N2  -.0050(4)  .6987(3)  .41268(16)  .0170(6) Uani d . 1 . . N
  H2  .036(5)  .661(3)  .364(2)  .018(8) Uiso d . 1 . . H
  N1  .1135(4)  .3647(3)  .40347(16)  .0201(6) Uani d . 1 . . N
  C1  .1627(5)  .2782(4)  .35009(19)  .0170(7) Uani d . 1 . . C
  C21  -.2004(5)  .7761(4)  .3828(2)  .0208(7) Uani d . 1 . . C
  H21A  -.2393  .8307  .4366  .025 Uiso calc R 1 . . H
  H21B  -.3007  .6917  .3626  .025 Uiso calc R 1 . . H
  C12  .1540(5)  .8078(4)  .4576(2)  .0225(7) Uani d . 1 . . C
  H12A  .1085  .8666  .5085  .027 Uiso calc R 1 . . H
  H12B  .1862  .8870  .4124  .027 Uiso calc R 1 . . H
  C22  -.2075(5)  .8970(4)  .3053(2)  .0246(8) Uani d . 1 . . C
  H22A  -.3434  .9423  .2894  .030 Uiso calc R 1 . . H
  H22B  -.1138  .9858  .3257  .030 Uiso calc R 1 . . H
  C11  .3379(5)  .7089(4)  .4952(2)  .0239(7) Uani d . 1 . . C
  H11A  .3951  .6640  .4434  .029 Uiso calc R 1 . . H
  H11B  .4398  .7781  .5322  .029 Uiso calc R 1 . . H
  O2  -.1544(4)  .8212(3)  .22578(15)  .0344(7) Uani d . 1 . . O
  H3  -.033(6)  .805(5)  .233(3)  .044(12) Uiso d . 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  .0146(3)  .0177(3)  .0105(2)  -.0007(3)  .00266(19)  -.0007(3)
  S1  .0324(5)  .0274(5)  .0295(4)  -.0063(4)  .0179(4)  -.0111(4)
  O1  .0195(12)  .0240(13)  .0140(10)  -.0031(11)  .0019(10)  .0011(9)
  N2  .0171(14)  .0220(15)  .0126(11)  .0002(13)  .0046(11)  .0013(10)
  N1  .0219(15)  .0232(15)  .0163(12)  -.0016(13)  .0065(11)  .0013(11)
  C1  .0151(15)  .0206(17)  .0155(13)  -.0012(14)  .0027(12)  .0022(13)
  C21  .0199(16)  .0221(18)  .0201(14)  .0027(15)  .0026(13)  .0015(13)
  C12  .0240(18)  .0218(18)  .0205(14)  -.0059(16)  .0005(14)  .0050(13)
  C22  .0208(18)  .0294(19)  .0231(15)  .0010(16)  .0022(14)  .0070(14)
  C11  .0177(16)  .0298(19)  .0231(15)  -.0081(16)  .0008(13)  .0058(14)
  O2  .0238(14)  .0579(19)  .0205(11)  .0124(14)  .0015(11)  .0128(11)
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 N1 . 2.069(3) y
  Ni1 N1 3_566 2.069(3) ?
  Ni1 N2 . 2.096(2) y
  Ni1 O1 3_566 2.076(2) ?
  Ni1 O1 . 2.076(2) y
  Ni1 N2 3_566 2.096(2) ?
  S1 C1 . 1.647(3) y
  O1 C11 . 1.438(4) y
  N2 C21 . 1.476(4) y
  N2 C12 . 1.480(4) y
  N1 C1 . 1.159(4) y
  C21 C22 . 1.518(4) y
  C12 C11 . 1.522(4) y
  C22 O2 . 1.432(4) y
_cod_database_code 2011197