#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$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
loop_
_publ_author_name
'Miyazaki, Hiroki'
'Tsuchimoto, Masanobu'
'Ohba, Shigeru'
_publ_section_title
;
trans-Bis(acetylacetonato)(3-methylpyridine)nitrocobalt(III)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              46
_journal_page_last               47
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (C5 H7 O2)2 (C6 H7 N) (N O2)]'
_chemical_formula_moiety         'C16 H21 Co N2 O6'
_chemical_formula_sum            'C16 H21 Co N2 O6'
_chemical_formula_weight         396.29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.451(3)
_cell_length_b                   14.746(3)
_cell_length_c                   9.402(3)
_cell_measurement_temperature    299
_cell_volume                     1864.9(8)
_exptl_crystal_density_diffrn    1.411
_refine_ls_R_factor_obs          .048
_refine_ls_wR_factor_obs         .041
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006978
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
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_
_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) Uani 1.000
O2 .54570(10) .16460(10) .6993(2) .0402(5) Uani 1.000
O3 .70330(10) .16450(10) .5063(2) .0410(5) Uani 1.000
O4 .7464(2) .32150(10) .8068(2) .0783(8) Uani 1.000
N5 .7172(2) .2500 .7565(3) .0418(9) Uani 1.000
N6 .5268(2) .2500 .4427(2) .0335(8) Uani 1.000
C7 .5519(2) .0790(2) .6811(2) .0468(8) Uani 1.000
C8 .6191(2) .03590(10) .5935(3) .0538(8) Uani 1.000
C9 .6923(2) .0789(2) .5159(3) .0464(8) Uani 1.000
C10 .4775(3) .0256(2) .7670(3) .0710(10) Uani 1.000
C11 .7671(3) .0249(2) .4336(4) .0810(10) Uani 1.000
C12 .5560(2) .2500 .3060(3) .0430(10) Uani 1.000
C13 .4913(3) .2500 .1932(4) .0530(10) Uani 1.000
C14 .3913(3) .2500 .2238(4) .0590(10) Uani 1.000
C15 .3600(3) .2500 .3616(4) .0600(10) Uani 1.000
C16 .4294(2) .2500 .4698(4) .0450(10) Uani 1.000
C17 .5314(5) .2500 .0411(5) .097(3) Uani 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_
_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