data_2011408
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1201
_journal_page_last  1203
_publ_section_title
;
Diaqua{6,6'-dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne-N)]-
diphenolato-O,O'}nickel(II)
;
loop_
_publ_author_name
  'Gomes, Ligia'
  'Sousa, Carla'
  'Freire, Cristina'
  'de Castro, Baltazar'
_chemical_name_common  'Ni(t-salpd)'
_chemical_formula_moiety  'C19 H24 N2 Ni O6'
_chemical_formula_sum  'C19 H24 N2 Ni O6'
_chemical_formula_structural  'Ni (C19 H20 N2 O4)(H2 O)2'
_chemical_formula_iupac  '[Ni (C19 H20 N2 O4) (H2 O)2]'
_chemical_formula_weight  435.12
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  7.4077(11)
_cell_length_b  22.064(3)
_cell_length_c  11.585(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1893.5(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.526
_diffrn_ambient_temperature  293(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ni1  .01893(4)  .2500  .39890(3)  .0186(2) Uani d S 1 . Ni
  O1  .0060(2)  .31207(7)  .27138(13)  .0255(4) Uani d . 1 . O
  N1  .0297(2)  .32028(9)  .5172(2)  .0251(4) Uani d . 1 . N
  O3  -.2629(3)  .2500  .4184(2)  .0289(5) Uani d S 1 . O
  H3A  -.315(4)  .2749(17)  .387(3)  .063(11) Uiso d . 1 . H
  O4  .0438(2)  .36440(8)  .07423(15)  .0354(4) Uani d . 1 . O
  O2  .3010(3)  .2500  .3946(2)  .0252(5) Uani d S 1 . O
  H2A  .341(4)  .2750(15)  .364(3)  .050(10) Uiso d . 1 . H
  C1  .0532(3)  .36858(9)  .2752(2)  .0219(4) Uani d . 1 . C
  C2  .0760(3)  .40055(9)  .1692(2)  .0261(5) Uani d . 1 . C
  C3  .1262(3)  .45995(11)  .1654(2)  .0352(5) Uani d . 1 . C
  H3  .141(4)  .4805(17)  .093(3)  .065(10) Uiso d . 1 . H
  C4  .1536(3)  .49237(11)  .2676(3)  .0388(6) Uani d . 1 . C
  H4  .193(4)  .5323(15)  .260(2)  .043(7) Uiso d . 1 . H
  C5  .1326(3)  .46382(11)  .3715(2)  .0335(5) Uani d . 1 . C
  H5  .145(4)  .4850(15)  .436(3)  .046(8) Uiso d . 1 . H
  C6  .0845(3)  .40195(10)  .3777(2)  .0247(5) Uani d . 1 . C
  C7  .0634(3)  .37595(10)  .4915(2)  .0277(5) Uani d . 1 . C
  H7  .087(4)  .4078(13)  .557(2)  .036(7) Uiso d . 1 . H
  C8  .0027(4)  .30784(13)  .6404(2)  .0387(6) Uani d . 1 . C
  H8A  .055(4)  .3416(17)  .680(3)  .051(8) Uiso d . 1 . H
  H8B  -.133(4)  .3021(14)  .661(2)  .044(7) Uiso d . 1 . H
  C9  .0942(5)  .2500  .6804(3)  .0389(8) Uani d S 1 . C
  H9A  .208(4)  .2500  .666(3)  .015(7) Uiso d S 1 . H
  H9B  .088(7)  .2500  .761(5)  .074(15) Uiso d S 1 . H
  C10  .0576(5)  .39064(15)  -.0363(2)  .0483(7) Uani d . 1 . C
  H10A  -.029(4)  .4214(19)  -.047(3)  .058(10) Uiso d . 1 . H
  H10B  .025(4)  .356(2)  -.086(3)  .056(10) Uiso d . 1 . H
  H10C  .186(5)  .4073(18)  -.051(3)  .075(11) 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  .0242(2)  .0123(2)  .0194(2)  .000  -.00044(12)  .000
  O1  .0389(7)  .0114(7)  .0260(9)  -.0032(6)  -.0042(6)  .0013(6)
  N1  .0293(9)  .0208(10)  .0253(9)  -.0006(7)  .0012(7)  -.0027(8)
  O3  .0250(10)  .0170(12)  .0447(13)  .000  -.0034(10)  .000
  O4  .0630(10)  .0170(9)  .0262(8)  .0041(7)  .0038(7)  .0035(7)
  O2  .0265(10)  .0191(13)  .0301(12)  .000  .0039(9)  .000
  C1  .0221(8)  .0118(9)  .0317(11)  .0025(7)  .0007(8)  .0015(8)
  C2  .0299(10)  .0141(10)  .0343(12)  .0045(8)  .0036(9)  .0010(9)
  C3  .0417(12)  .0164(11)  .0474(15)  -.0004(9)  .0056(10)  .0105(10)
  C4  .0433(12)  .0127(11)  .060(2)  -.0056(10)  -.0016(11)  .0048(11)
  C5  .0367(11)  .0156(12)  .0482(15)  -.0015(9)  -.0066(10)  -.0064(10)
  C6  .0245(9)  .0137(10)  .0359(12)  .0000(8)  -.0009(8)  -.0023(8)
  C7  .0312(10)  .0220(11)  .0300(12)  .0002(9)  -.0033(9)  -.0088(9)
  C8  .061(2)  .031(2)  .0240(12)  -.0025(12)  .0032(10)  -.0065(11)
  C9  .053(2)  .041(2)  .022(2)  .000  -.0071(15)  .000
  C10  .078(2)  .037(2)  .0302(14)  .011(2)  .0043(13)  .0121(12)
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 7_565 2.017(2) ?
  Ni1 O1 . 2.017(2) yes
  Ni1 N1 . 2.071(2) yes
  Ni1 N1 7_565 2.071(2) ?
  Ni1 O2 . 2.090(2) yes
  Ni1 O3 . 2.100(2) yes
  O1 C1 . 1.295(3) ?
  N1 C7 . 1.289(3) ?
  N1 C8 . 1.467(3) ?
  O3 H3A .  .76(3) ?
  O4 C2 . 1.380(3) ?
  O4 C10 . 1.409(3) ?
  O2 H2A .  .72(3) ?
  C1 C6 . 1.417(3) ?
  C1 C2 . 1.425(3) ?
  C2 C3 . 1.363(3) ?
  C3 C4 . 1.398(4) ?
  C3 H3 .  .96(3) ?
  C4 C5 . 1.368(4) ?
  C4 H4 .  .93(3) ?
  C5 C6 . 1.413(3) ?
  C5 H5 .  .89(3) ?
  C6 C7 . 1.446(3) ?
  C7 H7 . 1.05(3) ?
  C8 C9 . 1.518(3) ?
  C8 H8A .  .96(4) ?
  C8 H8B . 1.04(3) ?
  C9 C8 7_565 1.518(4) ?
  C9 H9A .  .86(3) ?
  C9 H9B .  .94(5) ?
  C10 H10A .  .94(4) ?
  C10 H10B .  .99(4) ?
  C10 H10C . 1.03(4) ?