#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200120.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_2200120
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m62
_journal_page_last  m64
_publ_section_title
;
[2-(N,N-Dimethylcarbamoyl)ethyl]bis(dimethylglyoximato)-
[(R)-1-phenylethylamine]cobalt(III)
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Ohgo, Yoshiki'
  'Ohashi, Yuji'
  'Shida, Mitsuru'
  'Hagiwara, Mieko'
  'Arai, Yoshifusa'
  'Takeuchi, Seiji'
  'Ohgo, Yoshiaki'
_chemical_formula_moiety  'C21 H35 Co1 N6 O5'
_chemical_formula_sum  'C21 H35 Co N6 O5'
_chemical_formula_iupac  '[Co (C4 H7 N2 O2)2 (C5 H10 N O) (C8 H11 N)]'
_chemical_formula_weight  510.48
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  8.8987(13)
_cell_length_b  14.3050(16)
_cell_length_c  10.1286(11)
_cell_angle_alpha  90.00
_cell_angle_beta  97.096(9)
_cell_angle_gamma  90.00
_cell_volume  1279.5(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.325
_diffrn_ambient_temperature  298
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Co1  .23975(5)  -.0004(5)  .06825(5)  .03753(15) Uani d . 1 . . Co
  O1  .3063(4)  -.1065(3)  -.1544(4)  .0684(11) Uani d . 1 . . O
  H01  .3884  -.0616  -.1158  .082 Uiso d . 1 . . H
  O2  -.0314(4)  .0012(5)  .1904(3)  .0693(9) Uani d . 1 . . O
  O3  .1719(4)  .1073(3)  .2890(3)  .0686(10) Uani d . 1 . . O
  H03  .0896  .0644  .2492  .082 Uiso d . 1 . . H
  O4  .5067(3)  .0033(5)  -.0605(3)  .0662(8) Uani d . 1 . . O
  O5  -.1023(6)  .2371(4)  -.2033(5)  .0918(15) Uani d . 1 . . O
  N1  .2041(5)  -.0878(3)  -.0702(5)  .0447(10) Uani d . 1 . . N
  N2  .0420(4)  -.0343(3)  .0925(4)  .0490(9) Uani d . 1 . . N
  N3  .2743(6)  .0895(4)  .2055(5)  .0509(11) Uani d . 1 . . N
  N4  .4345(4)  .0381(3)  .0387(4)  .0494(9) Uani d . 1 . . N
  N5  .0416(6)  .1771(5)  -.3478(5)  .0812(16) Uani d . 1 . . N
  N6  .3110(6)  -.1056(4)  .2008(6)  .0629(15) Uani d . 1 . . N
  H06A  .2679  -.0942  .2750  .076 Uiso calc R 1 . . H
  H06B  .2690  -.1588  .1660  .076 Uiso calc R 1 . . H
  C1  .0733(6)  -.1273(4)  -.0864(6)  .0520(11) Uani d . 1 . . C
  C2  -.0239(5)  -.0962(4)  .0119(5)  .0516(11) Uani d . 1 . . C
  C3  .4012(7)  .1340(4)  .2141(6)  .0583(13) Uani d . 1 . . C
  C4  .4968(6)  .1047(4)  .1148(6)  .0565(12) Uani d . 1 . . C
  C5  .0235(8)  -.1939(5)  -.1949(7)  .082(2) Uani d . 1 . . C
  H5A  -.0557  -.1661  -.2551  .123 Uiso calc R 1 . . H
  H5B  -.0137  -.2499  -.1579  .123 Uiso calc R 1 . . H
  H5C  .1075  -.2090  -.2420  .123 Uiso calc R 1 . . H
  C6  -.1826(6)  -.1312(5)  .0181(8)  .083(2) Uani d . 1 . . C
  H6A  -.2194  -.1611  -.0644  .125 Uiso calc R 1 . . H
  H6B  -.2472  -.0795  .0329  .125 Uiso calc R 1 . . H
  H6C  -.1822  -.1752  .0896  .125 Uiso calc R 1 . . H
  C7  .4475(10)  .2073(6)  .3181(8)  .095(2) Uani d . 1 . . C
  H7A  .4641  .2656  .2754  .142 Uiso calc R 1 . . H
  H7B  .5392  .1881  .3713  .142 Uiso calc R 1 . . H
  H7C  .3687  .2148  .3740  .142 Uiso calc R 1 . . H
  C8  .6471(7)  .1470(5)  .0981(8)  .084(2) Uani d . 1 . . C
  H8A  .7264  .1102  .1454  .126 Uiso calc R 1 . . H
  H8B  .6516  .2095  .1328  .126 Uiso calc R 1 . . H
  H8C  .6597  .1485  .0053  .126 Uiso calc R 1 . . H
  C9  .1624(7)  .1007(4)  -.0599(6)  .0531(14) Uani d . 1 . . C
  H9A  .1617  .1582  -.0092  .064 Uiso calc R 1 . . H
  H9B  .2369  .1088  -.1213  .064 Uiso calc R 1 . . H
  C10  .0104(6)  .0930(4)  -.1423(6)  .0581(12) Uani d . 1 . . C
  H10A  -.0678  .0898  -.0837  .070 Uiso calc R 1 . . H
  H10B  .0067  .0356  -.1936  .070 Uiso calc R 1 . . H
  C11  -.0212(6)  .1745(4)  -.2355(5)  .0563(13) Uani d . 1 . . C
  C12  .0138(12)  .2548(9)  -.4355(9)  .157(5) Uani d . 1 . . C
  H12A  -.0765  .2437  -.4956  .235 Uiso calc R 1 . . H
  H12B  .0980  .2628  -.4852  .235 Uiso calc R 1 . . H
  H12C  .0012  .3103  -.3846  .235 Uiso calc R 1 . . H
  C13  .1366(10)  .1020(9)  -.3919(7)  .114(3) Uani d . 1 . . C
  H13A  .2342  .1268  -.4041  .171 Uiso calc R 1 . . H
  H13B  .0893  .0767  -.4745  .171 Uiso calc R 1 . . H
  H13C  .1483  .0536  -.3259  .171 Uiso calc R 1 . . H
  C20  .4746(6)  -.1275(4)  .2457(6)  .0559(13) Uani d . 1 . . C
  H20  .5341  -.1088  .1748  .067 Uiso calc R 1 . . H
  C21  .5321(5)  -.0738(4)  .3693(4)  .0492(10) Uani d . 1 . . C
  C22  .6699(7)  -.0306(5)  .3788(8)  .087(2) Uani d . 1 . . C
  H22  .7252  -.0324  .3067  .105 Uiso calc R 1 . . H
  C23  .7297(10)  .0166(8)  .4953(13)  .128(4) Uani d . 1 . . C
  H23  .8234  .0460  .4993  .154 Uiso calc R 1 . . H
  C24  .6527(14)  .0194(10)  .6001(11)  .144(5) Uani d . 1 . . C
  H24  .6934  .0500  .6773  .173 Uiso calc R 1 . . H
  C25  .5185(12)  -.0212(8)  .5945(7)  .112(4) Uani d . 1 . . C
  H25  .4649  -.0178  .6676  .135 Uiso calc R 1 . . H
  C26  .4553(7)  -.0696(6)  .4800(6)  .083(2) Uani d . 1 . . C
  H26  .3617  -.0988  .4787  .100 Uiso calc R 1 . . H
  C27  .4963(12)  -.2332(5)  .2690(9)  .113(3) Uani d . 1 . . C
  H27A  .6021  -.2467  .2907  .170 Uiso calc R 1 . . H
  H27B  .4574  -.2664  .1897  .170 Uiso calc R 1 . . H
  H27C  .4427  -.2524  .3411  .170 Uiso calc R 1 . . 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
  Co1  .0378(2)  .0401(2)  .0339(2)  .0007(3)  .00110(15)  .0006(3)
  O1  .073(2)  .068(3)  .068(3)  .0005(19)  .0250(19)  -.023(2)
  O2  .0573(17)  .085(2)  .071(2)  .000(3)  .0286(15)  -.004(4)
  O3  .083(2)  .079(3)  .0441(19)  .008(2)  .0120(17)  -.0153(19)
  O4  .0540(16)  .073(2)  .077(2)  .005(3)  .0276(15)  -.003(3)
  O5  .098(3)  .076(3)  .097(3)  .041(3)  -.005(3)  -.002(3)
  N1  .045(2)  .045(2)  .044(2)  .0074(18)  .0025(17)  -.0048(17)
  N2  .0421(18)  .058(2)  .048(2)  .0009(16)  .0082(16)  .0021(17)
  N3  .063(3)  .052(2)  .036(2)  .003(2)  .0026(19)  .0016(19)
  N4  .0427(18)  .052(2)  .053(2)  .0022(16)  .0055(16)  .0074(18)
  N5  .081(3)  .117(5)  .044(2)  .009(3)  .005(2)  .018(3)
  N6  .058(3)  .057(3)  .068(3)  -.013(2)  -.015(2)  .026(3)
  C1  .051(3)  .040(2)  .061(3)  .003(2)  -.007(2)  -.002(2)
  C2  .043(2)  .046(2)  .063(3)  -.0010(19)  -.003(2)  .007(2)
  C3  .071(4)  .047(3)  .051(3)  -.003(3)  -.015(3)  -.003(2)
  C4  .052(2)  .046(3)  .068(3)  -.010(2)  -.006(2)  .006(2)
  C5  .080(4)  .065(4)  .094(5)  -.004(3)  -.017(4)  -.036(4)
  C6  .041(3)  .077(4)  .130(6)  -.009(3)  .003(3)  -.004(4)
  C7  .116(6)  .077(5)  .084(5)  -.017(4)  -.017(4)  -.033(4)
  C8  .058(3)  .074(4)  .117(6)  -.024(3)  .001(3)  .007(4)
  C9  .060(3)  .046(3)  .050(3)  .000(2)  -.007(2)  .004(2)
  C10  .051(2)  .064(3)  .058(3)  .012(2)  .002(2)  .014(3)
  C11  .055(3)  .059(3)  .052(3)  .010(2)  -.009(2)  .001(2)
  C12  .149(9)  .198(12)  .113(7)  -.039(9)  -.029(6)  .103(8)
  C13  .111(6)  .172(10)  .061(4)  .018(6)  .015(4)  -.027(5)
  C20  .059(3)  .053(3)  .053(3)  .008(2)  -.007(2)  .002(2)
  C21  .050(2)  .052(2)  .044(2)  .009(2)  -.0034(18)  .006(2)
  C22  .056(3)  .103(6)  .099(5)  -.008(3)  -.005(3)  -.004(4)
  C23  .092(5)  .117(9)  .160(9)  -.015(6)  -.052(6)  -.021(8)
  C24  .140(9)  .171(13)  .105(7)  .039(9)  -.049(6)  -.053(9)
  C25  .144(8)  .140(10)  .051(3)  .044(7)  .004(4)  -.009(4)
  C26  .076(4)  .116(6)  .059(3)  .004(4)  .017(3)  .008(4)
  C27  .141(8)  .059(4)  .122(7)  .017(4)  -.055(6)  -.018(5)
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
  Co1 N2 . 1.871(4) yes
  Co1 N1 . 1.876(5) yes
  Co1 N4 . 1.878(4) yes
  Co1 N3 . 1.891(5) yes
  Co1 C9 . 2.008(6) yes
  Co1 N6 . 2.065(5) yes
  O1 N1 . 1.348(6) ?
  O1 H01 . 1.014 ?
  O2 N2 . 1.352(5) ?
  O2 H03 . 1.474 ?
  O3 N3 . 1.342(6) ?
  O3 H03 . 1.001 ?
  O4 N4 . 1.352(5) ?
  O4 H01 . 1.462 ?
  O5 C11 . 1.220(7) ?
  N1 C1 . 1.286(7) ?
  N2 C2 . 1.295(6) ?
  N3 C3 . 1.290(8) ?
  N4 C4 . 1.305(7) ?
  N5 C11 . 1.328(8) ?
  N5 C12 . 1.425(11) ?
  N5 C13 . 1.470(11) ?
  N6 C20 . 1.504(7) ?
  N6 H06A .  .900 ?
  N6 H06B .  .900 ?
  C1 C2 . 1.467(8) ?
  C1 C5 . 1.481(8) ?
  C2 C6 . 1.506(7) ?
  C3 C4 . 1.456(9) ?
  C3 C7 . 1.507(8) ?
  C4 C8 . 1.497(7) ?
  C5 H5A .  .960 ?
  C5 H5B .  .960 ?
  C5 H5C .  .960 ?
  C6 H6A .  .960 ?
  C6 H6B .  .960 ?
  C6 H6C .  .960 ?
  C7 H7A .  .960 ?
  C7 H7B .  .960 ?
  C7 H7C .  .960 ?
  C8 H8A .  .960 ?
  C8 H8B .  .960 ?
  C8 H8C .  .960 ?
  C9 C10 . 1.503(7) ?
  C9 H9A .  .970 ?
  C9 H9B .  .970 ?
  C10 C11 . 1.505(8) ?
  C10 H10A .  .970 ?
  C10 H10B .  .970 ?
  C12 H12A .  .960 ?
  C12 H12B .  .960 ?
  C12 H12C .  .960 ?
  C13 H13A .  .960 ?
  C13 H13B .  .960 ?
  C13 H13C .  .960 ?
  C20 C21 . 1.503(7) ?
  C20 C27 . 1.539(9) ?
  C20 H20 .  .980 ?
  C21 C22 . 1.366(8) ?
  C21 C26 . 1.385(8) ?
  C22 C23 . 1.406(13) ?
  C22 H22 .  .930 ?
  C23 C24 . 1.333(15) ?
  C23 H23 .  .930 ?
  C24 C25 . 1.323(15) ?
  C24 H24 .  .930 ?
  C25 C26 . 1.407(11) ?
  C25 H25 .  .930 ?
  C26 H26 .  .930 ?
  C27 H27A .  .960 ?
  C27 H27B .  .960 ?
  C27 H27C .  .960 ?
_cod_database_code 2200120