#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006630.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_2006630
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1572
_journal_page_last  1574
_publ_section_title
;
Nickel Complex with an Asymmetric N~2~OS Schiff Base Ligand
;
loop_
_publ_author_name
  'de Castro, Baltazar'
  'Pereira, Eulalia'
  'Gomes, Ligia'
_chemical_name_common  'Ni(cdsalen)'
_chemical_formula_moiety  'C16 H18 N2 Ni O S2'
_chemical_formula_sum  'C16 H18 N2 Ni O S2'
_chemical_formula_structural  'Ni (C16 H18 N2 Ni O S2)'
_chemical_formula_iupac  '[Ni (C16 H18 N2 O S2)]'
_chemical_formula_weight  377.13
_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  7.567(11)
_cell_length_b  9.297(13)
_cell_length_c  12.281(14)
_cell_angle_alpha  72.00(8)
_cell_angle_beta  80.21(8)
_cell_angle_gamma  81.04(8)
_cell_volume  804.8(19)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.556
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0576
_refine_ls_wR_factor_obs  .1415
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  .24882(9)  .51125(7)  .52518(6)  .0601(3) Uani d . 1 . Ni
  S1  .2415(2)  .5578(2)  .68798(13)  .0690(4) Uani d . 1 . S
  C1  .1448(7)  .8038(6)  .3738(5)  .0636(13) Uani d . 1 . C
  C2  .0955(8)  .9615(7)  .3549(6)  .0715(15) Uani d . 1 . C
  H2  .095 1.007  .415  .087 Uiso d . 1 . H
  C3  .0522(9) 1.0562(8)  .2509(6)  .080(2) Uani d . 1 . C
  H3  .013 1.150  .249  .098 Uiso d . 1 . H
  C4  .0508(9)  .9989(8)  .1597(6)  .082(2) Uani d . 1 . C
  H4  .024 1.071  .082  .116 Uiso d . 1 . H
  C5  .0959(9)  .8461(8)  .1744(5)  .077(2) Uani d . 1 . C
  H5  .111  .799  .112  .149 Uiso d . 1 . H
  C6  .1442(7)  .7462(7)  .2801(5)  .0647(13) Uani d . 1 . C
  C7  .1883(8)  .5896(7)  .2915(5)  .071(2) Uani d . 1 . C
  H7  .181  .556  .230  .058 Uiso d . 1 . H
  C8  .2525(10)  .3264(7)  .3839(6)  .082(2) Uani d . 1 . C
  H8A  .3133  .3162  .3100  .098 Uiso calc R 1 . H
  H8B  .1348  .2907  .3969  .098 Uiso calc R 1 . H
  C9  .3599(9)  .2343(7)  .4774(6)  .079(2) Uani d . 1 . C
  H9A  .3286  .1307  .5041  .095 Uiso calc R 1 . H
  H9B  .4875  .2318  .4485  .095 Uiso calc R 1 . H
  C10  .3587(7)  .2125(6)  .6748(5)  .0627(14) Uani d . 1 . C
  C11  .4244(10)  .0443(7)  .6985(7)  .077(2) Uani d . 1 . C
  H11A  .340  -.007  .678  .08 Uiso d . 1 . H
  H11B  .528  .024  .642  .08 Uiso d . 1 . H
  C12  .4425(11)  -.0161(8)  .8260(7)  .097(2) Uani d . 1 . C
  H12A  .3563  -.0888  .8647  .117 Uiso calc R 1 . H
  H12B  .5629  -.0670  .8370  .117 Uiso calc R 1 . H
  C13  .4073(9)  .1152(7)  .8749(6)  .085(2) Uani d . 1 . C
  H13A  .5156  .1298  .9008  .102 Uiso calc R 1 . H
  H13B  .3127  .0975  .9401  .102 Uiso calc R 1 . H
  C14  .3498(7)  .2534(6)  .7797(5)  .0649(14) Uani d . 1 . C
  C15  .3036(8)  .3932(6)  .7924(5)  .0684(14) Uani d . 1 . C
  C16A  .208(2)  .5917(16)  .9334(13)  .081(4) Uiso d P  .50 1 C
  H16A  .208  .6050 1.0079  .121 Uiso calc PR  .50 1 H
  H16B  .087  .6038  .9172  .121 Uiso calc PR  .50 1 H
  H16C  .274  .6664  .8755  .121 Uiso calc PR  .50 1 H
  C16B  .288(2)  .6060(15)  .9172(13)  .082(4) Uiso d P  .50 2 C
  H16D  .290  .6214  .9906  .123 Uiso calc PR  .50 2 H
  H16E  .175  .6522  .8896  .123 Uiso calc PR  .50 2 H
  H16F  .385  .6514  .8630  .123 Uiso calc PR  .50 2 H
  S2  .3108(3)  .4059(2)  .9329(2)  .1084(8) Uani d . 1 . S
  N1  .2324(6)  .4837(5)  .3826(4)  .0642(11) Uani d . 1 . N
  O1  .1846(5)  .7204(4)  .4759(3)  .0671(10) Uani d . 1 . O
  N2  .3213(6)  .3025(5)  .5738(4)  .0642(11) Uani d . 1 . N
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  .0700(5)  .0498(4)  .0589(5)  -.0047(3)  -.0073(3)  -.0148(3)
  S1  .0919(10)  .0525(7)  .0604(8)  .0014(6)  -.0191(7)  -.0129(6)
  C1  .068(3)  .058(3)  .062(3)  -.004(2)  -.007(2)  -.015(3)
  C2  .084(4)  .063(3)  .065(4)  -.008(3)  -.014(3)  -.014(3)
  C3  .087(4)  .064(4)  .079(4)  .001(3)  -.018(3)  -.005(3)
  C4  .091(5)  .082(4)  .063(4)  -.001(3)  -.021(3)  -.006(3)
  C5  .085(4)  .088(4)  .058(4)  -.008(3)  -.018(3)  -.015(3)
  C6  .065(3)  .072(3)  .056(3)  -.008(2)  -.004(2)  -.019(3)
  C7  .085(4)  .079(4)  .054(3)  -.012(3)  -.003(3)  -.027(3)
  C8  .104(5)  .063(3)  .086(4)  -.004(3)  -.014(4)  -.034(3)
  C9  .095(5)  .058(3)  .087(4)  -.007(3)  -.005(3)  -.028(3)
  C10  .059(3)  .050(3)  .068(4)  -.002(2)  -.010(2)  -.001(2)
  C11  .081(4)  .053(3)  .095(5)  -.001(3)  -.012(4)  -.022(3)
  C12  .108(5)  .063(4)  .103(6)  .008(3)  -.022(4)  -.003(4)
  C13  .096(5)  .059(3)  .085(5)  -.003(3)  -.020(3)  .002(3)
  C14  .067(3)  .051(3)  .071(4)  -.005(2)  -.011(3)  -.008(3)
  C15  .071(4)  .060(3)  .072(4)  -.008(2)  -.015(3)  -.012(3)
  S2  .175(2)  .0756(11)  .0698(11)  .0186(12)  -.0436(12)  -.0159(9)
  N1  .064(3)  .059(3)  .068(3)  -.007(2)  -.004(2)  -.018(2)
  O1  .091(3)  .055(2)  .055(2)  -.003(2)  -.017(2)  -.014(2)
  N2  .058(3)  .064(3)  .074(3)  -.008(2)  .000(2)  -.029(2)
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 . 1.860(4) yes
  Ni1 N2 . 1.867(5) yes
  Ni1 N1 . 1.872(5) yes
  Ni1 S1 . 2.163(3) yes
  S1 C15 . 1.725(6) yes
  C1 O1 . 1.311(7) yes
  C1 C2 . 1.412(8) yes
  C1 C6 . 1.412(8) no
  C2 C3 . 1.368(9) no
  C2 H2 .  .96 no
  C3 C4 . 1.383(10) no
  C3 H3 .  .87 no
  C4 C5 . 1.370(10) no
  C4 H4 . 1.02 no
  C5 C6 . 1.411(8) no
  C5 H5 .  .97 no
  C6 C7 . 1.410(9) yes
  C7 N1 . 1.295(7) yes
  C7 H7 .  .91(5) ?
  C8 N1 . 1.442(7) yes
  C8 C9 . 1.485(9) yes
  C8 H8A .  .97 ?
  C8 H8B .  .97 ?
  C9 N2 . 1.476(7) yes
  C9 H9A .  .97 ?
  C9 H9B .  .97 ?
  C10 N2 . 1.313(7) yes
  C10 C14 . 1.440(8) yes
  C10 C11 . 1.517(8) yes
  C11 C12 . 1.514(10) no
  C11 H11A .  .96 ?
  C11 H11B .  .99 ?
  C12 C13 . 1.490(10) no
  C12 H12A .  .97 ?
  C12 H12B .  .97 ?
  C13 C14 . 1.509(8) yes
  C13 H13A .  .97 ?
  C13 H13B .  .97 ?
  C14 C15 . 1.343(8) yes
  C15 S2 . 1.775(7) yes
  C16A S2 . 1.783(14) no
  C16A H16A .  .96 ?
  C16A H16B .  .96 ?
  C16A H16C .  .96 ?
  C16B S2 . 1.794(14) no
  C16B H16D .  .96 ?
  C16B H16E .  .96 ?
  C16B H16F .  .96 ?