#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006491.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_2006491
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1232
_journal_page_last   1234
_publ_section_title
;
Bis[2-hydroxy-N-(\b-naphthyl)-1-naphthaldiminato]nickel(II)
;
loop_
_publ_author_name
  "Gavrani\'c, Marijana"
  'Kaitner*, Branko'
  "Me\<strovi\'c, Ernest"
_chemical_formula_moiety   'C42 H28 N2 Ni O2'
_chemical_formula_sum   'C42 H28 N2 Ni O2 '
_chemical_formula_iupac   '[Ni (C21 H14 N O)2]'
_chemical_formula_weight   651.41
_symmetry_cell_setting   Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall   '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
  'x,1/2-y,1/2+z'
_cell_length_a   9.941(2)
_cell_length_b   12.084(3)
_cell_length_c   14.001(3)
_cell_angle_alpha   90.0
_cell_angle_beta   110.14(2)
_cell_angle_gamma   90.0
_cell_volume   1579.1(6)
_cell_formula_units_Z   2
_cell_measurement_temperature   293
_exptl_crystal_density_diffrn   1.370
_diffrn_ambient_temperature   293
_refine_ls_R_factor_obs  .034
_refine_ls_wR_factor_obs  .054
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_type_symbol
  Ni  .00000  .00000  .00000  .0399(2) Uani ? S Ni
  O1  .0936(2)  .05850(10)
  .12510(10)
  .0527(9) Uani ? . O
  N1  -.0448(2)  -.13120(10)
  .05790(10)
  .0424(9) Uani ? . N
  C1  .0143(2)  -.1620(2)  .1519(2)  .0420(10)
  Uani ? . C
  C11  .1142(2)  -.0998(2)  .2314(2)  .0410(10)
   Uani ? . C
  C12  .1406(2)  .0107(2)  .2137(2)  .0430(10)
  Uani ? . C
  C13  .2243(3)  .0791(2)  .2966(2)  .0520(10)
  Uani ? . C
  C14  .2804(3)  .0373(2)  .3914(2)  .0560(10)
  Uani ? . C
  C15  .2623(3)  -.0757(2)  .4123(2)  .0510(10)
   Uani ? . C
  C16  .3286(3)  -.1193(3)  .5107(2)  .066(2) Uani ? . C
  C17  .3155(3)  -.2275(3)  .5311(2)  .073(2) Uani ? . C
  C18  .2331(3)  -.2980(2)  .4540(2)  .065(2) Uani ? . C
  C19  .1662(3)  -.2579(2)  .3569(2)  .0530(10)
   Uani ? . C
  C110  .1791(2)  -.1461(2)  .3329(2)  .0440(10)
  Uani ? . C
  C21  -.1193(2)  -.2926(2)  -.0512(2)  .0490(10)
   Uani ? . C
  C22  -.1541(2)  -.2037(2)  -.0066(2)  .0430(10)
   Uani ? . C
  C23  -.2990(2)  -.1752(2)  -.0258(2)  .0520(10)
   Uani ? . C
  C24  -.4048(2)  -.2362(2)  -.0927(2)  .0540(10)
   Uani ? . C
  C25  -.3729(3)  -.3254(2)  -.1451(2)  .0490(10)
   Uani ? . C
  C26  -.4829(3)  -.3873(2)  -.2192(2)  .0620(10)
   Uani ? . C
  C27  -.4485(4)  -.4721(3)  -.2690(3)  .082(2) Uani ? . C
  C28  -.3072(5)  -.5001(3)  -.2490(3)  .091(3) Uani ? . C
  C29  -.1973(3)  -.4449(3)  -.1767(3)  .076(2) Uani ? . C
  C210  -.2291(3)  -.3565(2)  -.1239(2)  .0510(10)
  Uani ? . C
  H13  .240  .155  .285  .0607 Uiso ? . H
  H14  .333  .084  .445  .0641 Uiso ? . H
  H16  .384  -.072  .564  .0731 Uiso ? . H
  H17  .362  -.255  .598  .0807 Uiso ? . H
  H18  .223  -.374  .468  .0742 Uiso ? . H
  H19  .110  -.307  .305  .0620 Uiso ? . H
  H1  -.012  -.233  .169  .0515 Uiso ? . H
  H21  -.022  -.313  -.034  .0592 Uiso ? . H
  H23  -.322  -.114  .008  .0604 Uiso ? . H
  H24  -.502  -.218  -.104  .0615 Uiso ? . H
  H26  -.581  -.368  -.233  .0687 Uiso ? . H
  H27  -.522  -.513  -.318  .0899 Uiso ? . H
  H28  -.285  -.559  -.286  .1045 Uiso ? . H
  H29  -.101  -.467  -.163  .0906 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  .0443(2)  .0340(2)  .0357(2)  -.0054(2)  .00670(10)
   -.0014(2) Ni
  O1  .0693(10)  .0397(8)  .0395(8)  -.0111(7)  .0066(7)  -.0018(7) O
  N1  .0417(9)  .0389(9)  .0410(9)  -.0068(7)  .0070(7)  -.0020(7) N
  C1  .0430(11)  .0386(10)  .0429(11)  -.0044(8)  .0117(9)  .0011(8) C
  C11  .0410(10)  .0426(10)  .0370(10)  -.0027(8)  .0105(8)  -.0018(8) C
  C12  .0452(10)  .0428(11)  .0374(10)  -.0029(9)  .0098(8)  -.0046(9) C
  C13  .0613(14)  .0460(12)  .0449(12)  -.0046(10)  .0121(11)  -.0093(10) C
  C14  .0618(14)  .0613(13)  .0392(11)  -.0031(12)  .0101(10)  -.0143(11) C
  C15  .0522(12)  .0612(14)  .0368(10)  .0030(11)  .0121(9)  -.0026(10) C
  C16  .0700(17)  .0804(19)  .0390(12)  .0038(14)  .0082(11)  -.0007(12) C
  C17  .0751(18)  .094(2)  .0431(13)  .0107(16)  .0110(13)  .0140(14) C
  C18  .0641(16)  .0668(17)  .0618(15)  .0054(13)  .0199(13)  .0213(13) C
  C19  .0507(13)  .0559(14)  .0495(12)  .0032(10)  .0141(10)  .0089(10) C
  C110  .0419(10)  .0506(12)  .0386(10)  .0030(9)  .0139(9)  .0022(9) C
  C21  .0439(11)  .0463(11)  .0573(13)  -.0067(10)  .0166(10)  -.0032(10) C
  C22  .0457(11)  .0378(10)  .0398(10)  -.0082(9)  .0076(9)  .0026(8) C
  C23  .0497(12)  .0423(12)  .0591(14)  .0016(9)  .0133(11)  -.0024(10) C
  C24  .0411(11)  .0498(13)  .0635(15)  .0009(9)  .0072(11)  .0071(11) C
  C25  .0545(12)  .0474(12)  .0392(11)  -.0116(10)  .0103(9)  .0048(9) C
  C26  .0611(14)  .0680(16)  .0470(13)  -.0191(13)  .0065(11)  .0030(12) C
  C27  .091(2)  .090(2)  .0593(17)  -.0423(18)  .0164(16)  -.0251(16) C
  C28  .109(3)  .086(2)  .088(2)  -.0311(19)  .049(2)  -.0467(19) C
  C29  .0742(18)  .073(2)  .095(2)  -.0222(16)  .0453(17)  -.0302(18) C
  C210  .0571(13)  .0494(12)  .0485(12)  -.0149(10)  .0225(10)  -.0052(10) 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 . . 1.820(2) yes
  Ni N1 . . 1.901(2) yes
  O1 C12 . . 1.300(3) yes
  N1 C1 . . 1.298(3) yes
  N1 C22 . . 1.446(3) yes
  C1 C11 . . 1.425(3) yes
  C11 C12 . . 1.399(3) yes
  C11 C110 . . 1.455(3) no
  C12 C13 . . 1.435(3) no
  C13 C14 . . 1.347(4) yes
  C14 C15 . . 1.420(4) no
  C15 C16 . . 1.409(3) no
  C15 C110 . . 1.418(3) no
  C16 C17 . . 1.354(5) no
  C17 C18 . . 1.398(4) no
  C18 C19 . . 1.379(3) no
  C19 C110 . . 1.409(3) no
  C21 C22 . . 1.346(3) no
  C21 C210 . . 1.435(3) no
  C22 C23 . . 1.413(3) no
  C23 C24 . . 1.359(3) no
  C24 C25 . . 1.401(4) no
  C25 C26 . . 1.432(3) no
  C25 C210 . . 1.407(4) no
  C26 C27 . . 1.349(5) no
  C27 C28 . . 1.377(6) no
  C28 C29 . . 1.379(5) no
  C29 C210 . . 1.396(4) no