#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007208.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_2007208
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  623
_journal_page_last  625
_publ_section_title
;
{2-[(2-hydroxy-5-methylphenyl)iminomethyl]-4,6-
dinitrophenolato-O,O',N}tris(3-methylpyridine-N)nickel(II)
;
loop_
_publ_author_name
  'Tahir, M. Nawaz'
  '\"Ulk\"u, Din\,cer'
  'Atakol, Orhan'
  'Ba\;sgut, \"Ozlem'
_chemical_formula_moiety  'C32 H30 N6 Ni O6'
_chemical_formula_sum  'C32 H30 N6 Ni O6'
_chemical_formula_weight  653.343
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  10.309(2)
_cell_length_b  11.451(2)
_cell_length_c  13.361(3)
_cell_angle_alpha  96.706(2)
_cell_angle_beta  93.109(3)
_cell_angle_gamma  105.188(2)
_cell_volume  1505.9(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.436
_refine_ls_R_factor_obs  .042
_refine_ls_wR_factor_obs  .047
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_calc_attached_atom
_atom_site_type_symbol
  Ni  .39704(4)  .36069(4)  .20200(3)  .03130(10)
  Ueq . . Ni
  O1  .3227(2)  .2004(2)  .2538(2)  .0372(6) Ueq . . O
  O2  .0938(4)  .0170(3)  .2467(3)  .1253(16) Ueq . . O
  O3  .1557(4)  -.1335(3)  .2881(3)  .1012(16) Ueq . . O
  O4  .3512(4)  -.0512(2)  .6383(2)  .0739(8) Ueq . . O
  O5  .5115(3)  .1135(2)  .6836(2)  .0619(8) Ueq . . O
  O6  .4901(2)  .5250(2)  .1649(2)  .0387(6) Ueq . . O
  N1  .1704(4)  -.0254(3)  .2939(3)  .0626(12) Ueq . . N
  N2  .4209(3)  .0487(3)  .6228(2)  .0491(8) Ueq . . N
  N3  .5314(3)  .4187(2)  .3275(2)  .0310(6) Ueq . . N
  N4  .2502(3)  .3157(2)  .0786(2)  .0361(6) Ueq . . N
  N5  .5233(3)  .2772(2)  .1120(2)  .0377(6) Ueq . . N
  N6  .2493(3)  .4321(2)  .2799(2)  .0370(6) Ueq . . N
  C1  .3466(3)  .1713(3)  .3399(2)  .0314(8) Ueq . . C
  C2  .2739(3)  .0558(3)  .3667(3)  .0381(10) Ueq . . C
  C3  .2977(3)  .0148(3)  .4563(3)  .0413(10) Ueq . . C
  C4  .3942(3)  .0894(3)  .5272(2)  .0376(8) Ueq . . C
  C5  .4679(3)  .2027(3)  .5080(2)  .0378(10) Ueq . . C
  C6  .4475(3)  .2452(3)  .4173(2)  .0321(6) Ueq . . C
  C7  .5329(3)  .3643(3)  .4056(2)  .0352(8) Ueq . . C
  C8  .6179(3)  .5358(3)  .3220(2)  .0316(8) Ueq . . C
  C9  .7216(3)  .6020(3)  .3943(3)  .0360(8) Ueq . . C
  C10  .8010(3)  .7158(3)  .3822(3)  .0383(10) Ueq . . C
  C11  .7735(3)  .7630(3)  .2945(3)  .0426(10) Ueq . . C
  C12  .6720(3)  .7012(3)  .2222(3)  .0402(10) Ueq . . C
  C13  .5885(3)  .5845(3)  .2326(2)  .0332(8) Ueq . . C
  C14  .9125(4)  .7871(3)  .4604(3)  .0521(12) Ueq . . C
  C15  .2288(3)  .4045(3)  .0282(3)  .0412(12) Ueq . . C
  C16  .1292(4)  .3863(3)  -.0497(3)  .0444(12) Ueq . . C
  C17  .0474(4)  .2705(4)  -.0754(3)  .0585(12) Ueq . . C
  C18  .0667(4)  .1786(4)  -.0250(3)  .0620(12) Ueq . . C
  C19  .1683(4)  .2041(3)  .0511(3)  .0487(12) Ueq . . C
  C20  .1164(4)  .4887(4)  -.1063(3)  .0692(12) Ueq . . C
  C21  .5759(4)  .1893(3)  .1387(3)  .0451(12) Ueq . . C
  C22  .6461(4)  .1278(3)  .0748(3)  .0535(12) Ueq . . C
  C23  .6593(4)  .1595(4)  -.0212(3)  .0606(12) Ueq . . C
  C24  .6057(4)  .2496(4)  -.0506(3)  .0561(12) Ueq . . C
  C25  .5403(4)  .3066(3)  .0181(3)  .0466(12) Ueq . . C
  C26  .7044(5)  .0315(4)  .1106(4)  .0836(16) Ueq . . C
  C27  .2707(4)  .5518(3)  .3088(3)  .0450(12) Ueq . . C
  C28  .1737(4)  .5994(3)  .3503(3)  .0589(14) Ueq . . C
  C29  .0493(4)  .5232(4)  .3621(3)  .0579(12) Ueq . . C
  C30  .0224(3)  .3997(3)  .3304(3)  .0463(12) Ueq . . C
  C31  .1272(3)  .3597(3)  .2912(3)  .0414(12) Ueq . . C
  C32  -.1127(4)  .3138(4)  .3359(4)  .0715(16) Ueq . . C
  H3  .249  -.064  .469  .0532 Uiso . . H
  H5  .534  .253  .558  .0494 Uiso . . H
  H7  .596  .406  .461  .0456 Uiso . . H
  H9  .738  .568  .453  .0469 Uiso . . H
  H11  .827  .841  .284  .0557 Uiso . . H
  H12  .657  .738  .164  .0519 Uiso . . H
  H15  .286  .485  .047  .0532 Uiso . . H
  H17  -.023  .254  -.128  .0760 Uiso . . H
  H18  .011  .098  -.043  .0811 Uiso . . H
  H19  .181  .140  .086  .0633 Uiso . . H
  H21  .565  .168  .205  .0583 Uiso . . H
  H23  .706  .119  -.067  .0785 Uiso . . H
  H24  .613  .271  -.117  .0722 Uiso . . H
  H25  .506  .370  -.001  .0595 Uiso . . H
  H27  .356  .606  .301  .0583 Uiso . . H
  H28  .192  .685  .371  .0773 Uiso . . H
  H29  -.017  .556  .392  .0747 Uiso . . H
  H31  .112  .274  .271  .0545 Uiso . . H
  H141  .945  .858  .445  .0684 Uiso . . H
  H142  .890  .781  .527  .0684 Uiso . . H
  H143  .993  .769  .456  .0684 Uiso . . H
  H201  .159  .560  -.071  .0887 Uiso . . H
  H202  .138  .485  -.174  .0887 Uiso . . H
  H203  .027  .489  -.116  .0887 Uiso . . H
  H261  .673  .011  .183  .1102 Uiso . . H
  H262  .683  -.036  .061  .1102 Uiso . . H
  H263  .809  .056  .113  .1102 Uiso . . H
  H321  -.141  .344  .393  .0937 Uiso . . H
  H322  -.168  .309  .283  .0937 Uiso . . H
  H323  -.109  .230  .338  .0937 Uiso . . 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
_atom_site_aniso_type_symbol
  Ni  .0364(2)  .0246(2)  .0314(2)  .00620(10)
  -.0017(2)  .00500(10)
  Ni
  O1  .0460(10)
  .0290(10)
  .0340(10)
  .0053(9)  -.0040(10)
  .0087(8) O
  O2  .120(3)  .069(2)  .150(3)  -.035(2)  -.080(2)  .048(2) O
  O3  .127(3)  .036(2)  .114(3)  -.012(2)  -.038(2)  .003(2) O
  O4  .109(2)  .0570(10)
  .0590(10)
  .0150(10)
  .014(2)  .0360(10)
  O
  O5  .082(2)  .0670(10)
  .0420(10)
  .0270(10)
  -.0040(10)
  .0170(10)
  O
  O6  .0460(10)
  .0290(10)
  .0380(10)
  .0042(9)  -.0040(10)
  .0092(9) O
  N1  .069(2)  .045(2)  .059(2)  -.013(2)  -.015(2)  .0220(10)
  N
  N2  .067(2)  .0510(10)
  .0400(10)
  .0290(10)
  .0140(10)
  .0150(10)
  N
  N3  .0340(10)
  .0260(10)
  .0330(10)
  .0080(9)  .0010(10)
  .0050(10)
  N
  N4  .0420(10)
  .0320(10)
  .0340(10)
  .0100(10)
  -.0010(10)
  .0050(10)
  N
  N5  .0410(10)
  .0330(10)
  .0390(10)
  .0100(10)
  .0020(10)
  .0050(10)
  N
  N6  .0420(10)
  .0310(10)
  .0370(10)
  .0100(10)
  -.0010(10)
  .0020(10)
  N
  C1  .0360(10)
  .0250(10)
  .036(2)  .0120(10)
  .0040(10)
  .0060(10)
  C
  C2  .042(2)  .0270(10)
  .042(2)  .0030(10)
  .0010(10)
  .0070(10)
  C
  C3  .051(2)  .0310(10)
  .045(2)  .0120(10)
  .0090(10)
  .0140(10)
  C
  C4  .051(2)  .0360(10)
  .0330(10)
  .0200(10)
  .0090(10)
  .0130(10)
  C
  C5  .044(2)  .0360(10)
  .035(2)  .0140(10)
  .0010(10)
  .0050(10)
  C
  C6  .0380(10)
  .0260(10)
  .0330(10)
  .0100(10)
  .0010(10)
  .0050(10)
  C
  C7  .040(2)  .0300(10)
  .0320(10)
  .0050(10)
  -.0040(10)
  .0030(10)
  C
  C8  .0300(10)
  .0260(10)
  .038(2)  .0070(10)
  .0030(10)
  .0030(10)
  C
  C9  .0330(10)
  .0330(10)
  .042(2)  .0090(10)
  .0010(10)
  .0060(10)
  C
  C10  .035(2)  .0310(10)
  .046(2)  .0070(10)
  .0040(10)
  -.0020(10)
  C
  C11  .041(2)  .0290(10)
  .057(2)  .0060(10)
  .010(2)  .0080(10)
  C
  C12  .045(2)  .0320(10)
  .044(2)  .0080(10)
  .0060(10)
  .0120(10)
  C
  C13  .0340(10)
  .0290(10)
  .037(2)  .0090(10)
  .0060(10)
  .0040(10)
  C
  C14  .042(2)  .043(2)  .062(2)  .001(2)  -.004(2)  -.002(2) C
  C15  .046(2)  .037(2)  .040(2)  .0110(10)
  -.0010(10)
  .0060(10)
  C
  C16  .047(2)  .049(2)  .040(2)  .0180(10)
  -.0010(10)
  .0080(10)
  C
  C17  .050(2)  .067(2)  .050(2)  .007(2)  -.019(2)  .005(2) C
  C18  .063(2)  .047(2)  .061(2)  -.005(2)  -.018(2)  .003(2) C
  C19  .059(2)  .034(2)  .048(2)  .007(2)  -.008(2)  .0040(10)
  C
  C20  .079(2)  .070(2)  .064(2)  .029(2)  -.015(2)  .021(2) C
  C21  .050(2)  .042(2)  .046(2)  .0150(10)
  .003(2)  .0110(10)
  C
  C22  .061(2)  .042(2)  .063(2)  .0240(10)
  .009(2)  .005(2) C
  C23  .071(2)  .062(2)  .053(2)  .027(2)  .013(2)  .001(2) C
  C24  .066(2)  .062(2)  .042(2)  .017(2)  .014(2)  .010(2) C
  C25  .053(2)  .043(2)  .044(2)  .0110(10)
  .006(2)  .0110(10)
  C
  C26  .109(3)  .082(2)  .086(3)  .061(2)  .030(2)  .026(2) C
  C27  .047(2)  .036(2)  .049(2)  .0100(10)
  .000(2)  -.001(2) C
  C28  .060(2)  .038(2)  .079(3)  .019(2)  .005(2)  -.004(2) C
  C29  .050(2)  .062(2)  .069(2)  .0310(10)
  .006(2)  .001(2) C
  C30  .040(2)  .050(2)  .048(2)  .0130(10)
  -.004(2)  .005(2) C
  C31  .043(2)  .034(2)  .046(2)  .0090(10)
  .001(2)  .0050(10)
  C
  C32  .045(2)  .077(3)  .091(3)  .012(2)  .009(2)  .014(2) C
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
  Ni O1 . . 2.013(2) yes
  Ni O6 . . 2.008(2) yes
  Ni N3 . . 2.043(2) yes
  Ni N4 . . 2.097(3) yes
  Ni N5 . . 2.146(3) yes
  Ni N6 . . 2.168(3) yes
  O1 C1 . . 1.264(4) no
  O2 N1 . . 1.215(6) no
  O3 N1 . . 1.199(5) no
  O4 N2 . . 1.229(4) no
  O5 N2 . . 1.223(4) no
  O6 C13 . . 1.306(3) no
  N1 C2 . . 1.451(4) no
  N2 C4 . . 1.446(4) no
  N3 C7 . . 1.278(4) no
  N3 C8 . . 1.416(3) no
  N4 C15 . . 1.341(5) no
  N4 C19 . . 1.331(4) no
  N5 C21 . . 1.336(5) no
  N5 C25 . . 1.345(5) no
  N6 C27 . . 1.336(4) no
  N6 C31 . . 1.340(4) no
  C1 C2 . . 1.435(4) no
  C1 C6 . . 1.444(4) no
  C2 C3 . . 1.369(5) no
  C3 C4 . . 1.372(4) no
  C3 H3 . .  .95 no
  C4 C5 . . 1.381(4) no
  C5 C6 . . 1.383(5) no
  C5 H5 . .  .95 no
  C6 C7 . . 1.448(4) no
  C7 H7 . .  .95 no
  C8 C9 . . 1.394(4) no
  C8 C13 . . 1.425(5) no
  C9 C10 . . 1.379(4) no
  C9 H9 . .  .95 no
  C10 C11 . . 1.392(5) no
  C10 C14 . . 1.503(5) no
  C11 C12 . . 1.367(4) no
  C11 H11 . .  .95 no
  C12 C13 . . 1.415(4) no
  C12 H12 . .  .95 no
  C14 H141 . .  .842 no
  C14 H142 . .  .935 no
  C14 H143 . .  .914 no
  C15 C16 . . 1.379(5) no
  C15 H15 . .  .95 no
  C16 C17 . . 1.365(5) no
  C16 C20 . . 1.497(6) no
  C17 C18 . . 1.364(7) no
  C17 H17 . .  .95 no
  C18 C19 . . 1.368(5) no
  C18 H18 . .  .95 no
  C19 H19 . .  .95 no
  C20 H201 . .  .885 no
  C20 H202 . .  .940 no
  C20 H203 . .  .921 no
  C21 C22 . . 1.394(6) no
  C21 H21 . .  .95 no
  C22 C23 . . 1.377(6) no
  C22 C26 . . 1.498(7) no
  C23 C24 . . 1.376(7) no
  C23 H23 . .  .95 no
  C24 C25 . . 1.372(6) no
  C24 H24 . .  .95 no
  C25 H25 . .  .95 no
  C26 H261 . . 1.066 no
  C26 H262 . .  .926 no
  C26 H263 . . 1.034 no
  C27 C28 . . 1.371(6) no
  C27 H27 . .  .95 no
  C28 C29 . . 1.378(5) no
  C28 H28 . .  .95 no
  C29 C30 . . 1.378(5) no
  C29 H29 . .  .95 no
  C30 C31 . . 1.385(5) no
  C30 C32 . . 1.491(5) no
  C31 H31 . .  .95 no
  C32 H321 . .  .892 no
  C32 H322 . .  .874 no
  C32 H323 . .  .973 no