#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006978.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_2006978
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  46
_journal_page_last  47
_publ_section_title
;
trans-Bis(acetylacetonato)(3-methylpyridine)nitrocobalt(III)
;
loop_
_publ_author_name
  'Miyazaki, Hiroki'
  'Tsuchimoto, Masanobu'
  'Ohba, Shigeru'
_chemical_formula_moiety  'C16 H21 Co N2 O6'
_chemical_formula_sum  'C16 H21 Co N2 O6'
_chemical_formula_iupac  '[Co (C5 H7 O2)2 (C6 H7 N) (N O2)]'
_chemical_formula_weight  396.29
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  +X,+Y,+Z
  -X,-Y,-Z
  -X+0.5,-Y,+Z+0.5
  +X+0.5,+Y,-Z+0.5
  +X+0.5,-Y+0.5,-Z+0.5
  -X+0.5,+Y+0.5,+Z+0.5
  -X,+Y+0.5,-Z
  +X,-Y+0.5,+Z
_cell_length_a  13.451(3)
_cell_length_b  14.746(3)
_cell_length_c  9.402(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1864.9(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  299
_exptl_crystal_density_diffrn  1.411
_refine_ls_R_factor_obs  .048
_refine_ls_wR_factor_obs  .041
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_occupancy
  Co1  .62470(3)  .2500  .60300(4)  .03080(10)
  Uij 1.000
  O2  .54570(10)
  .16460(10)
  .6993(2)  .0402(5) Uij 1.000
  O3  .70330(10)
  .16450(10)
  .5063(2)  .0410(5) Uij 1.000
  O4  .7464(2)  .32150(10)
  .8068(2)  .0783(8) Uij 1.000
  N5  .7172(2)  .2500  .7565(3)  .0418(9) Uij 1.000
  N6  .5268(2)  .2500  .4427(2)  .0335(8) Uij 1.000
  C7  .5519(2)  .0790(2)  .6811(2)  .0468(8) Uij 1.000
  C8  .6191(2)  .03590(10)
  .5935(3)  .0538(8) Uij 1.000
  C9  .6923(2)  .0789(2)  .5159(3)  .0464(8) Uij 1.000
  C10  .4775(3)  .0256(2)  .7670(3)  .0710(10)
  Uij 1.000
  C11  .7671(3)  .0249(2)  .4336(4)  .0810(10)
  Uij 1.000
  C12  .5560(2)  .2500  .3060(3)  .0430(10)
  Uij 1.000
  C13  .4913(3)  .2500  .1932(4)  .0530(10)
  Uij 1.000
  C14  .3913(3)  .2500  .2238(4)  .0590(10)
  Uij 1.000
  C15  .3600(3)  .2500  .3616(4)  .0600(10)
  Uij 1.000
  C16  .4294(2)  .2500  .4698(4)  .0450(10)
  Uij 1.000
  C17  .5314(5)  .2500  .0411(5)  .097(3) Uij 1.000
  H8  .6140  -.0288  .5856  .078(8) Uiso 1.000
  H10A  .4816  -.0388  .7534  .120(10)
  Uiso 1.000
  H10B  .4117  .0450  .7417  .16(2) Uiso 1.000
  H10C  .4887  .0384  .8658  .100(10)
  Uiso 1.000
  H11A  .7589  -.0396  .4407  .15(2) Uiso 1.000
  H11B  .8323  .0404  .4672  .130(10)
  Uiso 1.000
  H11C  .7615  .0420  .3354  .110(10)
  Uiso 1.000
  H12  .6260  .2500  .2864  .04(3) Uiso 1.000
  H14  .3438  .2500  .1476  .06(2) Uiso 1.000
  H15  .2902  .2500  .3832  .076(8) Uiso 1.000
  H16  .4076  .2500  .5670  .060(10)
  Uiso 1.000
  H17A  .6027  .2500  .0417  .190(10)
  Uiso 1.000
  H17B  .5047  .3032  -.0038  .200(10)
  Uiso 1.000
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
  Co1  .0342(2)  .0299(2)  .0284(2)  .0000  .0020(2)  .0000
  O2  .0454(9)  .0398(9)  .0355(8)  -.0070(7)  .0023(7)  .0047(7)
  O3  .0438(9)  .0376(9)  .0416(8)  .0053(7)  .0053(7)  -.0051(7)
  O4  .1020(10)
  .0440(10)
  .0890(10)
  .0020(10)
  -.0540(10)
  -.0140(10)
  N5  .045(2)  .038(2)  .043(2)  .000  -.0090(10)
  .000
  N6  .0380(10)
  .0340(10)
  .0290(10)
  .000  .0010(10)
  .000
  C7  .0560(10)
  .0470(10)
  .0380(10)
  -.0140(10)
  -.0140(10)
  .0080(10)
  C8  .070(2)  .0320(10)
  .0600(10)
  -.0030(10)
  -.014(2)  -.0060(10)
  C9  .0510(10)
  .0410(10)
  .0470(10)
  .0090(10)
  -.0110(10)
  -.0130(10)
  C10  .083(2)  .065(2)  .065(2)  -.030(2)  -.005(2)  .022(2)
  C11  .076(2)  .067(2)  .099(3)  .023(2)  -.002(2)  -.034(2)
  C12  .045(2)  .049(2)  .036(2)  .000  .004(2)  .000
  C13  .069(2)  .055(2)  .035(2)  .000  -.008(2)  .000
  C14  .062(3)  .064(2)  .050(2)  .000  -.023(2)  .000
  C15  .041(2)  .072(3)  .066(3)  .000  -.010(2)  .000
  C16  .038(2)  .056(2)  .042(2)  .000  .001(2)  .000
  C17  .115(5)  .143(5)  .033(2)  .000  -.005(3)  .000
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
  Co1 O2 . . 1.880(2) yes
  Co1 O2 . 8_555 1.880(2) no
  Co1 O3 . . 1.880(2) yes
  Co1 O3 . 8_555 1.880(2) no
  Co1 N5 . . 1.905(3) yes
  Co1 N5 . 8_555 1.905(3) no
  Co1 N6 . . 2.001(3) yes
  Co1 N6 . 8_555 2.001(3) no
  O2 C7 . . 1.277(3) no
  O3 C9 . . 1.274(3) no
  O4 N5 . . 1.220(3) yes
  O4 N5 . 8_555 1.220(3) no
  N6 C12 . . 1.344(4) no
  N6 C16 . . 1.335(5) no
  C7 C8 . . 1.378(4) no
  C7 C10 . . 1.508(5) no
  C8 C9 . . 1.380(4) no
  C9 C11 . . 1.498(5) no
  C12 C13 . . 1.372(5) no
  C13 C14 . . 1.376(6) no
  C13 C17 . . 1.528(6) no
  C14 C15 . . 1.362(6) no
  C15 C16 . . 1.381(5) no
  C8 H8 . .  .959(3) no
  C10 H10A . .  .960(4) no
  C10 H10B . .  .960(4) no
  C10 H10C . .  .960(3) no
  C11 H11A . .  .960(4) no
  C11 H11B . .  .960(4) no
  C11 H11C . .  .960(4) no
  C12 H12 . .  .959(4) no
  C14 H14 . .  .960(4) no
  C15 H15 . .  .961(4) no
  C16 H16 . .  .960(4) no
  C17 H17A . .  .959(7) no
  C17 H17B . .  .96(3) no
  C17 H17B . 8_555  .96(3) no