data_2008189
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
[N,N'-Bis(salicylidene)ethylenediamine](isothiocyanato)oxovanadium(V)
;
loop_
_publ_author_name
  'Tsuchimoto, Masanobu'
  'Ohba, Shigeru'
_chemical_name_common
;
(N,N'-disalicylideneethylenediamine)(isothiocyanato)oxovanadium(V)
;
_chemical_formula_moiety  'C17 H14 N3 O3 S V '
_chemical_formula_sum  'C17 H14 N3 O3 S V '
_chemical_formula_structural  '(V O (C16 H14 N2 O2) (N C S))'
_chemical_formula_iupac  '[V (C16 H14 N2 O2) (N C S) O]'
_chemical_formula_weight  391.32
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  14.436(3)
_cell_length_b  28.732(3)
_cell_length_c  8.592(2)
_cell_angle_alpha  90
_cell_angle_beta  106.34(2)
_cell_angle_gamma  90
_cell_volume  3420.0(9)
_cell_formula_units_Z  8
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  1.520
_diffrn_ambient_temperature  297
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_occupancy
_atom_site_type_symbol
  V1 0.68730(6) 0.47838(3) 1.37954(9) 0.0443(2) Uani 1.00 V
  V2 0.54923(7) 0.24297(3) 0.98780(10)
  0.0508(3) Uani 1.00 V
  S3 0.94550(10)
  0.44390(6) 1.1254(2) 0.0632(5) Uani 1.00 S
  S4 0.81350(10)
  0.16746(8) 0.8270(2) 0.0929(7) Uani 1.00 S
  O5 0.5927(2) 0.49620(10)
  1.4185(4) 0.0600(10)
  Uani 1.00 O
  O6 0.6602(2) 0.49660(10)
  1.1679(4) 0.0532(10) Uani 1.00 O
  O7 0.6714(3) 0.41540(10)
  1.3823(4) 0.0550(10)
  Uani 1.00 O
  O8 0.4565(3) 0.27230(10)
  0.9888(4) 0.0640(10)
  Uani 1.00 O
  O9 0.5757(3) 0.21500(10)
  1.1865(4) 0.0560(10)
  Uani 1.00 O
  O10 0.6342(3) 0.29150(10)
  0.9987(4) 0.0570(10)
  Uani 1.00 O
  N11 0.7505(3) 0.54330(10)
  1.4357(4) 0.0460(10)
  Uani 1.00 N
  N12 0.7692(3) 0.47070(10)
  1.6211(4) 0.0450(10)
  Uani 1.00 N
  N13 0.8329(3) 0.46030(10)
  1.3349(5) 0.0570(10)
  Uani 1.00 N
  N14 0.4706(3) 0.18280(10)
  0.8981(5) 0.0560(10)
  Uani 1.00 N
  N15 0.5149(3) 0.2507(2) 0.7374(5) 0.0610(10)
  Uani 1.00 N
  N16 0.6692(4) 0.2001(2) 0.9512(7) 0.073(2) Uani 1.00 N
  C17 0.6315(3) 0.5377(2) 1.0976(5) 0.0430(10)
  Uani 1.00 C
  C18 0.5803(4) 0.5394(2) 0.9349(6) 0.053(2) Uani 1.00 C
  C19 0.5536(4) 0.5817(2) 0.8602(6) 0.055(2) Uani 1.00 C
  C20 0.5772(4) 0.6228(2) 0.9448(7) 0.059(2) Uani 1.00 C
  C21 0.6311(4) 0.6215(2) 1.1032(7) 0.053(2) Uani 1.00 C
  C22 0.6592(4) 0.5793(2) 1.1835(6) 0.0460(10)
  Uani 1.00 C
  C23 0.7231(4) 0.5791(2) 1.3468(6) 0.050(2) Uani 1.00 C
  C24 0.8227(4) 0.5475(2) 1.5941(6) 0.059(2) Uani 1.00 C
  C25 0.7932(4) 0.5150(2) 1.7079(6) 0.058(2) Uani 1.00 C
  C26 0.8017(3) 0.4324(2) 1.6927(5) 0.0470(10)
  Uani 1.00 C
  C27 0.7827(3) 0.3868(2) 1.6230(5) 0.0470(10)
  Uani 1.00 C
  C28 0.8240(4) 0.3476(2) 1.7142(7) 0.065(2) Uani 1.00 C
  C29 0.8052(5) 0.3038(2) 1.6541(8) 0.078(2) Uani 1.00 C
  C30 0.7410(5) 0.2969(2) 1.5027(7) 0.072(2) Uani 1.00 C
  C31 0.6967(4) 0.3343(2) 1.4105(6) 0.060(2) Uani 1.00 C
  C32 0.7167(4) 0.3794(2) 1.4694(5) 0.0470(10)
  Uani 1.00 C
  C33 0.8786(4) 0.4542(2) 1.2460(6) 0.0470(10)
  Uani 1.00 C
  C34 0.5832(4) 0.1708(2) 1.2376(6) 0.050(2) Uani 1.00 C
  C35 0.6350(4) 0.1602(2) 1.3942(6) 0.060(2) Uani 1.00 C
  C36 0.6406(5) 0.1148(2) 1.4501(7) 0.068(2) Uani 1.00 C
  C37 0.5937(5) 0.0796(2) 1.3512(8) 0.067(2) Uani 1.00 C
  C38 0.5422(4) 0.0892(2) 1.1950(7) 0.062(2) Uani 1.00 C
  C39 0.5365(4) 0.1347(2) 1.1337(6) 0.051(2) Uani 1.00 C
  C40 0.4777(4) 0.1433(2) 0.9728(7) 0.060(2) Uani 1.00 C
  C41 0.4094(5) 0.1868(2) 0.7310(7) 0.076(2) Uani 1.00 C
  C42 0.4705(5) 0.2101(2) 0.6395(7) 0.080(2) Uani 1.00 C
  C43 0.5183(4) 0.2901(2) 0.6698(6) 0.060(2) Uani 1.00 C
  C44 0.5599(4) 0.3324(2) 0.7544(6) 0.052(2) Uani 1.00 C
  C45 0.5432(4) 0.3750(2) 0.6699(6) 0.058(2) Uani 1.00 C
  C46 0.5834(4) 0.4150(2) 0.7430(7) 0.061(2) Uani 1.00 C
  C47 0.6436(4) 0.4138(2) 0.9003(7) 0.057(2) Uani 1.00 C
  C48 0.6615(4) 0.3725(2) 0.9851(6) 0.052(2) Uani 1.00 C
  C49 0.6178(4) 0.3315(2) 0.9150(6) 0.0470(10)
  Uani 1.00 C
  C50 0.7297(5) 0.1869(2) 0.9017(6) 0.056(2) Uani 1.00 C
  H18 0.5630 0.5108 0.8736 0.040(10)
  Uiso 1.00 H
  H19 0.5179 0.5827 0.7462 0.040(10)
  Uiso 1.00 H
  H20 0.5544 0.6521 0.8932 0.060(10)
  Uiso 1.00 H
  H21 0.6512 0.6502 1.1613 0.050(10)
  Uiso 1.00 H
  H23 0.7468 0.6087 1.3933 0.090(10)
  Uiso 1.00 H
  H24A 0.8279 0.5792 1.6303 0.050(10)
  Uiso 1.00 H
  H24B 0.8863 0.5388 1.5839 0.040(10)
  Uiso 1.00 H
  H25A 0.7365 0.5272 1.7354 0.040(10)
  Uiso 1.00 H
  H25B 0.8423 0.5108 1.8082 0.070(10)
  Uiso 1.00 H
  H26 0.8421 0.4345 1.8024 0.070(10)
  Uiso 1.00 H
  H28 0.8675 0.3518 1.8215 0.070(10)
  Uiso 1.00 H
  H29 0.8374 0.2771 1.7160 0.070(10)
  Uiso 1.00 H
  H30 0.7279 0.2655 1.4610 0.080(10)
  Uiso 1.00 H
  H31 0.6508 0.3292 1.3054 0.080(10)
  Uiso 1.00 H
  H35 0.6664 0.1848 1.4657 0.040(10)
  Uiso 1.00 H
  H36 0.6773 0.1080 1.5601 0.050(10)
  Uiso 1.00 H
  H37 0.5978 0.0484 1.3936 0.100(10)
  Uiso 1.00 H
  H38 0.5101 0.0639 1.1239 0.060(10)
  Uiso 1.00 H
  H40 0.4396 0.1181 0.9129 0.050(10)
  Uiso 1.00 H
  H41A 0.3523 0.2058 0.7264 0.080(10)
  Uiso 1.00 H
  H41B 0.3851 0.1569 0.6866 0.090(10)
  Uiso 1.00 H
  H42A 0.4351 0.2189 0.5325 0.090(10)
  Uiso 1.00 H
  H42B 0.5208 0.1883 0.6283 0.13(2) Uiso 1.00 H
  H43 0.4934 0.2918 0.5532 0.080(10)
  Uiso 1.00 H
  H45 0.5030 0.3759 0.5598 0.070(10)
  Uiso 1.00 H
  H46 0.5708 0.4440 0.6849 0.080(10)
  Uiso 1.00 H
  H47 0.6727 0.4426 0.9511 0.050(10)
  Uiso 1.00 H
  H48 0.7055 0.3717 1.0944 0.060(10)
  Uiso 1.00 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
  V1 0.0490(6) 0.0390(4) 0.0377(4) -0.0005(4) 0.0007(3) 0.0000(3)
  V2 0.0654(7) 0.0386(4) 0.0442(5) -0.0042(4) 0.0087(4) -0.0053(4)
  S3 0.0583(10) 0.0850(10)
  0.0443(7) 0.0037(8) 0.0111(6) -0.0018(7)
  S4 0.0740(10)
  0.119(2) 0.0880(10)
  0.0120(10)
  0.0250(10) -0.0170(10)
  O5 0.048(2) 0.056(2) 0.074(2) 0.002(2) 0.011(2) -0.001(2)
  O6 0.069(2) 0.039(2) 0.040(2) 0.005(2) -0.005(2) 0.0030(10)
  O7 0.069(2) 0.041(2) 0.043(2) -0.006(2) -0.005(2) 0.0030(10)
  O8 0.078(3) 0.052(2) 0.062(2) 0.006(2) 0.017(2) -0.003(2)
  O9 0.080(3) 0.037(2) 0.044(2) -0.007(2) 0.008(2) -0.0010(10)
  O10 0.068(3) 0.048(2) 0.047(2) -0.011(2) 0.005(2) 0.004(2)
  N11 0.049(3) 0.046(2) 0.040(2) -0.004(2) 0.006(2) -0.002(2)
  N12 0.046(3) 0.052(2) 0.035(2) -0.003(2) 0.008(2) -0.004(2)
  N13 0.071(3) 0.054(3) 0.049(3) 0.013(2) 0.019(2) 0.005(2)
  N14 0.058(3) 0.047(2) 0.057(3) -0.008(2) 0.007(2) -0.010(2)
  N15 0.078(3) 0.055(3) 0.045(2) -0.010(2) 0.007(2) -0.007(2)
  N16 0.077(4) 0.059(3) 0.086(4) 0.005(3) 0.030(3) -0.005(3)
  C17 0.040(3) 0.044(2) 0.044(3) 0.002(2) 0.009(2) 0.008(2)
  C18 0.060(4) 0.043(3) 0.050(3) 0.001(2) 0.007(2) 0.005(2)
  C19 0.052(4) 0.057(3) 0.051(3) 0.007(2) 0.007(2) 0.015(2)
  C20 0.059(4) 0.045(3) 0.071(4) 0.010(3) 0.016(3) 0.022(3)
  C21 0.064(4) 0.034(2) 0.065(3) 0.003(2) 0.026(3) 0.003(2)
  C22 0.044(3) 0.045(3) 0.052(3) 0.003(2) 0.018(2) 0.002(2)
  C23 0.052(3) 0.045(3) 0.053(3) -0.005(2) 0.015(2) -0.006(2)
  C24 0.059(4) 0.058(3) 0.049(3) -0.011(3) -0.002(2) -0.010(2)
  C25 0.070(4) 0.062(3) 0.038(3) 0.000(3) 0.007(2) -0.008(2)
  C26 0.040(3) 0.067(3) 0.031(2) -0.001(2) 0.006(2) 0.002(2)
  C27 0.046(3) 0.058(3) 0.035(2) 0.007(2) 0.009(2) 0.007(2)
  C28 0.069(4) 0.070(4) 0.055(3) 0.014(3) 0.014(3) 0.016(3)
  C29 0.106(5) 0.057(4) 0.066(4) 0.017(3) 0.015(4) 0.021(3)
  C30 0.105(5) 0.045(3) 0.067(4) 0.002(3) 0.025(4) 0.004(3)
  C31 0.081(4) 0.050(3) 0.048(3) -0.003(3) 0.017(3) 0.009(2)
  C32 0.056(3) 0.044(3) 0.041(3) 0.002(2) 0.015(2) 0.005(2)
  C33 0.054(4) 0.043(3) 0.037(2) 0.006(2) 0.000(2) 0.004(2)
  C34 0.056(4) 0.043(3) 0.055(3) -0.004(2) 0.022(2) -0.001(2)
  C35 0.073(4) 0.051(3) 0.054(3) -0.014(3) 0.016(3) 0.000(2)
  C36 0.083(5) 0.062(4) 0.059(3) -0.001(3) 0.019(3) 0.012(3)
  C37 0.078(4) 0.043(3) 0.086(4) -0.003(3) 0.036(4) 0.010(3)
  C38 0.065(4) 0.049(3) 0.077(4) -0.008(3) 0.028(3) -0.006(3)
  C39 0.057(4) 0.039(3) 0.060(3) 0.002(2) 0.019(3) 0.000(2)
  C40 0.066(4) 0.046(3) 0.068(4) -0.011(3) 0.020(3) -0.020(3)
  C41 0.080(5) 0.065(4) 0.066(4) -0.015(3) -0.007(3) -0.008(3)
  C42 0.116(6) 0.068(4) 0.047(3) -0.019(4) 0.004(3) -0.012(3)
  C43 0.072(4) 0.066(3) 0.039(3) -0.005(3) 0.011(3) 0.000(2)
  C44 0.058(4) 0.054(3) 0.047(3) -0.002(2) 0.018(2) 0.000(2)
  C45 0.053(4) 0.072(4) 0.047(3) 0.005(3) 0.010(3) 0.010(3)
  C46 0.065(4) 0.056(3) 0.067(4) -0.001(3) 0.024(3) 0.012(3)
  C47 0.064(4) 0.050(3) 0.064(3) -0.004(3) 0.029(3) -0.002(3)
  C48 0.057(4) 0.050(3) 0.050(3) -0.004(2) 0.015(2) 0.000(2)
  C49 0.051(3) 0.048(3) 0.046(3) -0.002(2) 0.020(2) -0.001(2)
  C50 0.064(4) 0.051(3) 0.045(3) -0.003(3) 0.003(3) 0.000(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  V1 O5 . . 1.581(4) yes
  V1 O6 . . 1.826(3) yes
  V1 O7 . . 1.826(3) yes
  V1 N11 . . 2.073(4) yes
  V1 N12 . . 2.091(4) yes
  V1 N13 . . 2.300(5) yes
  V2 O8 . . 1.582(4) yes
  V2 O9 . . 1.828(3) yes
  V2 O10 . . 1.843(3) yes
  V2 N14 . . 2.093(4) yes
  V2 N15 . . 2.079(4) yes
  V2 N16 . . 2.218(6) yes
  S3 C33 . . 1.630(6) yes
  S4 C50 . . 1.620(7) yes
  O6 C17 . . 1.337(5) no
  O7 C32 . . 1.334(5) no
  O9 C34 . . 1.339(6) no
  O10 C49 . . 1.340(6) no
  N11 C23 . . 1.275(6) no
  N11 C24 . . 1.468(6) no
  N12 C25 . . 1.467(6) no
  N12 C26 . . 1.284(6) no
  N13 C33 . . 1.154(6) yes
  N14 C40 . . 1.293(7) no
  N14 C41 . . 1.463(7) no
  N15 C42 . . 1.475(7) no
  N15 C43 . . 1.280(7) no
  N16 C50 . . 1.140(7) yes
  C17 C18 . . 1.386(6) no
  C17 C22 . . 1.405(6) no
  C18 C19 . . 1.378(7) no
  C18 H18 . . 0.970 no
  C19 C20 . . 1.376(7) no
  C19 H19 . . 0.971 no
  C20 C21 . . 1.365(7) no
  C20 H20 . . 0.966 no
  C21 C22 . . 1.397(6) no
  C21 H21 . . 0.965 no
  C22 C23 . . 1.446(7) no
  C23 H23 . . 0.963(5) no
  C24 C25 . . 1.498(8) no
  C24 H24A . . 0.959 no
  C24 H24B . . 0.978 no
  C25 H25A . . 0.979 no
  C25 H25B . . 0.956 no
  C26 C27 . . 1.434(7) no
  C26 H26 . . 0.961 no
  C27 C28 . . 1.406(7) no
  C27 C32 . . 1.409(6) no
  C28 C29 . . 1.357(8) no
  C28 H28 . . 0.966 no
  C29 C30 . . 1.383(8) no
  C29 H29 . . 0.974 no
  C30 C31 . . 1.381(7) no
  C30 H30 . . 0.969 no
  C31 C32 . . 1.393(7) no
  C31 H31 . . 0.969 no
  C34 C35 . . 1.377(7) no
  C34 C39 . . 1.409(7) no
  C35 C36 . . 1.384(7) no
  C35 H35 . . 0.961 no
  C36 C37 . . 1.372(8) no
  C36 H36 . . 0.965 no
  C37 C38 . . 1.367(8) no
  C37 H37 . . 0.964 no
  C38 C39 . . 1.405(7) no
  C38 H38 . . 0.978 no
  C39 C40 . . 1.425(7) no
  C40 H40 . . 0.965 no
  C41 C42 . . 1.495(9) no
  C41 H41A . . 0.981 no
  C41 H41B . . 0.964 no
  C42 H42A . . 0.951 no
  C42 H42B . . 0.983 no
  C43 C44 . . 1.454(7) no
  C43 H43 . . 0.965 no
  C44 C45 . . 1.408(7) no
  C44 C49 . . 1.398(7) no
  C45 C46 . . 1.359(8) no
  C45 H45 . . 0.961 no
  C46 C47 . . 1.387(8) no
  C46 H46 . . 0.961 no
  C47 C48 . . 1.377(7) no
  C47 H47 . . 0.973 no
  C48 C49 . . 1.392(7) no
  C48 H48 . . 0.975 no