#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200691.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_2200691
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m556
_journal_page_last  m557
_publ_section_title
;
Hexakis(dimethyl sulfoxide)nickel(II) nitrate dimethyl sulfoxide
solvate (1/2/2)
;
loop_
_publ_author_name
  'Blake, Alexander J.'
  'Felloni, Marina'
  'Hubberstey, Peter'
  'Schr\"oder, Martin'
  'Wilson, Claire'
_chemical_name_common  '[Ni(II)(DMSO)6][2(NO3)][2(DMSO)]'
_chemical_formula_moiety  'C12 H36 Ni O6 S6 2+, 2N O3 -, 2C2 H6 O S'
_chemical_formula_sum  'C16 H48 N2 Ni O14 S8'
_chemical_formula_iupac  '[Ni (C2 H6 O S)6] (N O3)2, 2C2 H6 O S'
_chemical_formula_weight  807.75
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.6907(9)
_cell_length_b  10.3119(10)
_cell_length_c  11.2549(11)
_cell_angle_alpha  63.9540(10)
_cell_angle_beta  70.2820(10)
_cell_angle_gamma  87.414(2)
_cell_volume  944.1(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.421
_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 1.0000  .0000  .0000  .01745(6) Uani d S 1 . . Ni
  S2  .78750(3)  .00711(4)  .27089(3)  .02406(8) Uani d . 1 . . S
  O21  .83301(10)  -.08810(9)  .19528(9)  .02316(18) Uani d . 1 . . O
  C21  .71013(18)  -.12312(19)  .45239(15)  .0388(3) Uani d . 1 . . C
  H21A  .6359  -.1904  .4636  .058 Uiso calc R 1 . . H
  H21B  .6663  -.0740  .5089  .058 Uiso calc R 1 . . H
  H21C  .7865  -.1749  .4823  .058 Uiso calc R 1 . . H
  C22  .62080(15)  .07256(17)  .24653(16)  .0319(3) Uani d . 1 . . C
  H22A  .6397  .1321  .1477  .048 Uiso calc R 1 . . H
  H22B  .5848  .1291  .2969  .048 Uiso calc R 1 . . H
  H22C  .5482  -.0083  .2819  .048 Uiso calc R 1 . . H
  S3  .98916(3)  .33603(3)  -.13943(3)  .02341(7) Uani d . 1 . . S
  O31  .89903(10)  .18525(9)  -.05682(9)  .02306(18) Uani d . 1 . . O
  C31  .87042(17)  .44236(16)  -.06938(18)  .0366(3) Uani d . 1 . . C
  H31A  .7739  .4290  -.0713  .055 Uiso calc R 1 . . H
  H31B  .9098  .5432  -.1255  .055 Uiso calc R 1 . . H
  H31C  .8637  .4121  .0263  .055 Uiso calc R 1 . . H
  C32  .9686(2)  .40786(18)  -.30762(16)  .0462(4) Uani d . 1 . . C
  H32A 1.0231  .3570  -.3589  .069 Uiso calc R 1 . . H
  H32B 1.0057  .5094  -.3600  .069 Uiso calc R 1 . . H
  H32C  .8660  .3958  -.2945  .069 Uiso calc R 1 . . H
  S4 1.14408(3)  -.01084(3)  .20775(3)  .02129(7) Uani d . 1 . . S
  O41 1.12934(10)  .08882(9)  .06542(9)  .02320(18) Uani d . 1 . . O
  C41 1.17323(18)  .10991(16)  .27420(16)  .0334(3) Uani d . 1 . . C
  H41A 1.2550  .1825  .2048  .050 Uiso calc R 1 . . H
  H41B 1.1943  .0561  .3593  .050 Uiso calc R 1 . . H
  H41C 1.0860  .1561  .2943  .050 Uiso calc R 1 . . H
  C42 1.32564(15)  -.06283(16)  .16676(16)  .0305(3) Uani d . 1 . . C
  H42A 1.3323  -.1239  .1212  .046 Uiso calc R 1 . . H
  H42B 1.3462  -.1151  .2523  .046 Uiso calc R 1 . . H
  H42C 1.3961  .0225  .1047  .046 Uiso calc R 1 . . H
  S5  .58901(4)  -.39685(4)  .10727(4)  .03077(8) Uani d . 1 . . S
  O51  .49020(14)  -.30443(12)  .03385(12)  .0421(3) Uani d . 1 . . O
  C51  .59168(18)  -.34312(18)  .23703(17)  .0372(3) Uani d . 1 . . C
  H51A  .6427  -.2467  .1909  .056 Uiso calc R 1 . . H
  H51B  .6415  -.4093  .2954  .056 Uiso calc R 1 . . H
  H51C  .4922  -.3444  .2947  .056 Uiso calc R 1 . . H
  C52  .4844(2)  -.57128(16)  .22546(19)  .0416(4) Uani d . 1 . . C
  H52A  .3900  -.5600  .2825  .062 Uiso calc R 1 . . H
  H52B  .5365  -.6301  .2854  .062 Uiso calc R 1 . . H
  H52C  .4702  -.6176  .1721  .062 Uiso calc R 1 . . H
  N1  .77919(14)  .26263(13)  .41714(13)  .0323(3) Uani d . 1 . . N
  O11  .65450(14)  .19040(16)  .48674(13)  .0560(3) Uani d . 1 . . O
  O12  .87791(15)  .23567(15)  .46961(14)  .0574(4) Uani d . 1 . . O
  O13  .80691(14)  .35810(14)  .29336(12)  .0506(3) Uani d . 1 . . O
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  .01913(11)  .01742(11)  .01557(10)  .00208(8)  -.00694(8)  -.00663(8)
  S2  .02090(15)  .02986(16)  .02386(15)  -.00030(12)  -.00524(12)
  -.01583(13)
  O21  .0257(4)  .0232(4)  .0188(4)  .0001(3)  -.0043(3)  -.0104(4)
  C21  .0388(8)  .0551(10)  .0193(6)  .0048(7)  -.0081(6)  -.0153(7)
  C22  .0250(7)  .0370(8)  .0314(7)  .0067(6)  -.0082(6)  -.0151(6)
  S3  .02403(15)  .01924(15)  .02381(15)  .00253(11)  -.00841(12)  -.00706(12)
  O31  .0233(4)  .0185(4)  .0245(4)  .0027(3)  -.0087(4)  -.0071(4)
  C31  .0378(8)  .0264(7)  .0459(9)  .0059(6)  -.0100(7)  -.0202(7)
  C32  .0767(13)  .0298(8)  .0259(7)  -.0033(8)  -.0227(8)  -.0031(6)
  S4  .02274(15)  .02270(15)  .01910(14)  .00065(11)  -.00957(11)  -.00820(12)
  O41  .0270(5)  .0223(4)  .0202(4)  .0003(3)  -.0116(4)  -.0068(4)
  C41  .0451(8)  .0336(7)  .0302(7)  .0026(6)  -.0174(6)  -.0186(6)
  C42  .0258(7)  .0346(7)  .0347(7)  .0076(5)  -.0153(6)  -.0158(6)
  S5  .03384(18)  .02589(17)  .03046(17)  .00486(13)  -.01040(14)  -.01173(14)
  O51  .0580(7)  .0301(5)  .0422(6)  .0110(5)  -.0291(6)  -.0120(5)
  C51  .0386(8)  .0376(8)  .0433(8)  .0067(6)  -.0186(7)  -.0221(7)
  C52  .0511(10)  .0251(7)  .0476(9)  .0002(6)  -.0258(8)  -.0090(7)
  N1  .0363(6)  .0263(6)  .0296(6)  -.0019(5)  -.0097(5)  -.0094(5)
  O11  .0437(7)  .0660(9)  .0389(6)  -.0238(6)  -.0069(5)  -.0099(6)
  O12  .0487(7)  .0508(7)  .0539(8)  -.0009(6)  -.0280(6)  .0003(6)
  O13  .0540(7)  .0467(7)  .0328(6)  -.0097(6)  -.0155(5)  -.0007(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
  Ni1 O21 . 2.0625(9) ?
  Ni1 O31 . 2.0485(9) ?
  Ni1 O41 . 2.0665(9) ?
  S2 O21 . 1.5245(9) ?
  S2 C22 . 1.7827(14) ?
  S2 C21 . 1.7852(15) ?
  S3 O31 . 1.5329(9) ?
  S3 C31 . 1.7834(15) ?
  S3 C32 . 1.7837(15) ?
  S4 O41 . 1.5291(9) ?
  S4 C42 . 1.7833(14) ?
  S4 C41 . 1.7838(14) ?
  S5 O51 . 1.5059(11) ?
  S5 C51 . 1.7827(16) ?
  S5 C52 . 1.7851(16) ?
  N1 O11 . 1.2484(17) ?
  N1 O12 . 1.2467(17) ?
  N1 O13 . 1.2446(16) ?
  C21 H21A .  .96 ?
  C21 H21B .  .96 ?
  C21 H21C .  .96 ?
  C22 H22A .  .96 ?
  C22 H22B .  .96 ?
  C22 H22C .  .96 ?
  C51 H51A .  .96 ?
  C51 H51B .  .96 ?
  C51 H51C .  .96 ?
  C52 H52A .  .96 ?
  C52 H52B .  .96 ?
  C52 H52C .  .96 ?
  C31 H31A .  .96 ?
  C31 H31B .  .96 ?
  C31 H31C .  .96 ?
  C32 H32A .  .96 ?
  C32 H32B .  .96 ?
  C32 H32C .  .96 ?
  C41 H41A .  .96 ?
  C41 H41B .  .96 ?
  C41 H41C .  .96 ?
  C42 H42A .  .96 ?
  C42 H42B .  .96 ?
  C42 H42C .  .96 ?