#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011318.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_2011318
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1062
_journal_page_last  1064
_publ_section_title
;
(2-Carbamoylethyl)bis(dimethylglyoximato-N, N')
[(R)-1-(1-naphthyl)ethylamine]cobalt(III) ethanol solvate
and bis(dimethylglyoximato)
[2-(methylcarbamoyl)ethyl][methyl (S)-phenylalaninate-N]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'
  'Hagiwara, Mieko'
  'Shida, Mitsuru'
  'Arai, Yoshifusa'
  'Takeuchi, Seiji'
  'Ohgo, Yoshiaki'
_chemical_formula_moiety  'C25 H39 Co1 N6 O6'
_chemical_formula_sum  'C23 H33 Co1 N6 O5 , C2 H6 O'
_chemical_formula_iupac
  '[Co(C4 H7 N2 O2 )2 (C3 H6 NO)(C12 H13 N)] , C2 H6 O'
_chemical_formula_weight  578.55
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.852(3)
_cell_length_b  15.962(5)
_cell_length_c  11.951(4)
_cell_angle_alpha  90.00
_cell_angle_beta  105.48(3)
_cell_angle_gamma  90.00
_cell_volume  1443.6(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.331
_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  .06936(6)  .00589(3)  -.11717(4)  .03043(14) Uani d . 1 . . Co
  O1  -.2735(4)  -.0596(2)  -.1403(3)  .0499(8) Uani d . 1 . . O
  O2  .3880(5)  -.0320(3)  .0580(4)  .0701(11) Uani d . 1 . . O
  H02  .3975  .0099  -.0031  .084 Uiso d . 1 . . H
  O3  .4110(4)  .0719(3)  -.0926(4)  .0627(9) Uani d . 1 . . O
  O4  -.2501(4)  .0446(2)  -.2911(3)  .0482(7) Uani d . 1 . . O
  H04  -.2596  .0025  -.2304  .058 Uiso d . 1 . . H
  O5  -.0752(5)  .2455(2)  .0912(4)  .0577(9) Uani d . 1 . . O
  N1  -.1060(5)  -.0585(2)  -.0753(3)  .0373(7) Uani d . 1 . . N
  N2  .2112(5)  -.0447(2)  .0186(3)  .0447(8) Uani d . 1 . . N
  N3  .2429(5)  .0745(2)  -.1539(3)  .0427(8) Uani d . 1 . . N
  N4  -.0752(4)  .0600(2)  -.2484(3)  .0364(7) Uani d . 1 . . N
  N5  -.3610(6)  .2083(3)  .0375(4)  .0614(12) Uani d . 1 . . N
  H05A  -.3902  .2478  .0777  .074 Uiso calc R 1 . . H
  H05B  -.4404  .1748  -.0020  .074 Uiso calc R 1 . . H
  N6  .1271(5)  -.0958(2)  -.2113(3)  .0356(7) Uani d . 1 . . N
  H06A  .2426  -.0924  -.2087  .043 Uiso calc R 1 . . H
  H06B  .1134  -.1426  -.1727  .043 Uiso calc R 1 . . H
  C1  -.0565(7)  -.1014(3)  .0196(4)  .0469(10) Uani d . 1 . . C
  C2  .1337(7)  -.0943(3)  .0752(4)  .0499(11) Uani d . 1 . . C
  C3  .1887(7)  .1245(3)  -.2408(5)  .0503(11) Uani d . 1 . . C
  C4  .0005(7)  .1161(3)  -.2965(4)  .0480(11) Uani d . 1 . . C
  C5  -.1805(10)  -.1532(4)  .0661(6)  .0714(17) Uani d . 1 . . C
  H5A  -.1309  -.1622  .1478  .107 Uiso calc R 1 . . H
  H5B  -.1988  -.2062  .0268  .107 Uiso calc R 1 . . H
  H5C  -.2914  -.1245  .0537  .107 Uiso calc R 1 . . H
  C6  .2278(10)  -.1395(5)  .1829(5)  .0798(19) Uani d . 1 . . C
  H6A  .1895  -.1969  .1779  .120 Uiso calc R 1 . . H
  H6B  .2016  -.1134  .2488  .120 Uiso calc R 1 . . H
  H6C  .3528  -.1375  .1916  .120 Uiso calc R 1 . . H
  C7  .3112(10)  .1829(4)  -.2808(7)  .081(2) Uani d . 1 . . C
  H7A  .2804  .2398  -.2693  .121 Uiso calc R 1 . . H
  H7B  .3006  .1736  -.3618  .121 Uiso calc R 1 . . H
  H7C  .4308  .1724  -.2369  .121 Uiso calc R 1 . . H
  C8  -.1017(10)  .1670(4)  -.3989(5)  .0737(18) Uani d . 1 . . C
  H8A  -.0704  .1493  -.4676  .111 Uiso calc R 1 . . H
  H8B  -.0736  .2252  -.3850  .111 Uiso calc R 1 . . H
  H8C  -.2261  .1588  -.4092  .111 Uiso calc R 1 . . H
  C9  .0213(6)  .1003(3)  -.0182(4)  .0424(9) Uani d . 1 . . C
  H9A  .0639  .0834  .0624  .051 Uiso calc R 1 . . H
  H9B  .0916  .1481  -.0291  .051 Uiso calc R 1 . . H
  C10  -.1610(8)  .1284(4)  -.0376(7)  .077(2) Uani d . 1 . . C
  H10A  -.2313  .0808  -.0260  .093 Uiso calc R 1 . . H
  H10B  -.2039  .1451  -.1183  .093 Uiso calc R 1 . . H
  C11  -.1954(6)  .1992(3)  .0362(4)  .0442(10) Uani d . 1 . . C
  C20  .0295(6)  -.1083(3)  -.3339(4)  .0376(9) Uani d . 1 . . C
  H20  -.0939  -.0926  -.3422  .045 Uiso calc R 1 . . H
  C21  .0324(8)  -.2007(3)  -.3684(5)  .0565(12) Uani d . 1 . . C
  H21A  -.0407  -.2083  -.4461  .085 Uiso calc R 1 . . H
  H21B  -.0118  -.2346  -.3159  .085 Uiso calc R 1 . . H
  H21C  .1514  -.2171  -.3647  .085 Uiso calc R 1 . . H
  C22  .0988(5)  -.0540(3)  -.4169(4)  .0402(8) Uani d . 1 . . C
  C23  .2743(6)  -.0335(4)  -.3950(4)  .0501(10) Uani d . 1 . . C
  H23  .3518  -.0501  -.3252  .060 Uiso calc R 1 . . H
  C24  .3401(6)  .0120(5)  -.4754(4)  .0647(13) Uani d . 1 . . C
  H24  .4602  .0236  -.4596  .078 Uiso calc R 1 . . H
  C25  .2281(8)  .0386(4)  -.5759(4)  .0638(14) Uani d . 1 . . C
  H25  .2727  .0698  -.6274  .077 Uiso calc R 1 . . H
  C26  .0470(7)  .0206(4)  -.6045(4)  .0548(14) Uani d . 1 . . C
  C27  -.0689(9)  .0509(5)  -.7070(5)  .0734(17) Uani d . 1 . . C
  H27  -.0245  .0839  -.7569  .088 Uiso calc R 1 . . H
  C28  -.2466(10)  .0330(5)  -.7358(5)  .086(2) Uani d . 1 . . C
  H28  -.3218  .0528  -.8046  .103 Uiso calc R 1 . . H
  C29  -.3114(9)  -.0157(6)  -.6591(5)  .086(2) Uani d . 1 . . C
  H29  -.4312  -.0285  -.6781  .103 Uiso calc R 1 . . H
  C30  -.2042(7)  -.0450(4)  -.5570(5)  .0640(14) Uani d . 1 . . C
  H30  -.2527  -.0768  -.5080  .077 Uiso calc R 1 . . H
  C31  -.0212(7)  -.0278(3)  -.5246(4)  .0465(10) Uani d . 1 . . C
  C32  -.4245(13)  -.2529(7)  -.2627(9)  .112(3) Uani d . 1 . . C
  H32A  -.2997  -.2601  -.2251  .135 Uiso calc R 1 . . H
  H32B  -.4825  -.3062  -.2600  .135 Uiso calc R 1 . . H
  C33  -.4461(13)  -.2296(9)  -.3833(10)  .131(4) Uani d . 1 . . C
  H33A  -.3989  -.2731  -.4218  .196 Uiso calc R 1 . . H
  H33B  -.3843  -.1782  -.3867  .196 Uiso calc R 1 . . H
  H33C  -.5694  -.2223  -.4211  .196 Uiso calc R 1 . . H
  O10  -.4969(5)  -.1910(3)  -.1986(4)  .0702(11) Uani d . 1 . . O
  H010  -.4280  -.1516  -.1809  .105 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  .0308(2)  .0288(2)  .0313(2)  -.0003(2)  .00761(15)  -.0001(2)
  O1  .0352(14)  .0411(16)  .074(2)  -.0030(13)  .0152(14)  .0061(15)
  O2  .0483(19)  .077(2)  .070(2)  .0017(18)  -.0112(18)  .005(2)
  O3  .0396(16)  .059(2)  .088(3)  -.0111(16)  .0138(17)  -.005(2)
  O4  .0392(14)  .0562(18)  .0429(15)  .0050(13)  .0001(12)  .0042(14)
  O5  .060(2)  .0426(19)  .074(2)  -.0069(15)  .0240(17)  -.0239(16)
  N1  .0416(17)  .0301(15)  .0456(18)  -.0008(14)  .0208(15)  .0001(14)
  N2  .047(2)  .045(2)  .0361(17)  .0040(16)  -.0010(15)  -.0008(15)
  N3  .0383(17)  .0372(17)  .055(2)  -.0088(15)  .0166(15)  -.0063(16)
  N4  .0397(16)  .0350(17)  .0346(15)  .0046(14)  .0101(13)  .0011(13)
  N5  .051(2)  .052(2)  .085(3)  .0005(19)  .024(2)  -.025(2)
  N6  .0384(17)  .0332(16)  .0380(17)  .0055(13)  .0151(14)  .0019(13)
  C1  .063(3)  .036(2)  .046(2)  .002(2)  .023(2)  .0059(17)
  C2  .070(3)  .040(2)  .037(2)  .009(2)  .012(2)  .0016(18)
  C3  .064(3)  .040(2)  .058(3)  -.010(2)  .034(2)  -.004(2)
  C4  .071(3)  .038(2)  .040(2)  .007(2)  .023(2)  .0102(18)
  C5  .093(5)  .062(3)  .071(4)  -.007(3)  .042(4)  .017(3)
  C6  .102(5)  .078(4)  .049(3)  .014(4)  .001(3)  .019(3)
  C7  .096(5)  .060(3)  .104(5)  -.025(3)  .057(4)  .007(3)
  C8  .105(5)  .066(4)  .050(3)  .015(3)  .020(3)  .027(3)
  C9  .046(2)  .037(2)  .043(2)  -.0002(18)  .0101(18)  -.0130(17)
  C10  .049(3)  .075(4)  .102(5)  .003(3)  .010(3)  -.057(4)
  C11  .049(2)  .037(2)  .047(2)  .0059(19)  .0128(19)  -.0071(18)
  C20  .0385(19)  .037(2)  .038(2)  -.0019(16)  .0108(16)  -.0051(16)
  C21  .071(3)  .042(2)  .060(3)  -.003(2)  .023(2)  -.015(2)
  C22  .0394(19)  .047(2)  .0369(19)  -.0031(17)  .0147(16)  -.0037(17)
  C23  .039(2)  .068(3)  .045(2)  -.001(2)  .0136(18)  .000(2)
  C24  .049(2)  .092(4)  .059(3)  -.016(4)  .0240(19)  .000(4)
  C25  .069(3)  .082(4)  .047(2)  -.013(3)  .027(2)  .008(2)
  C26  .068(3)  .063(4)  .036(2)  -.003(2)  .0172(18)  .000(2)
  C27  .080(4)  .095(5)  .044(3)  -.005(4)  .016(3)  .007(3)
  C28  .081(4)  .120(7)  .044(3)  .004(4)  -.004(3)  .013(3)
  C29  .056(3)  .133(8)  .057(3)  .003(4)  -.006(3)  -.001(4)
  C30  .051(3)  .091(4)  .047(2)  -.009(3)  .007(2)  .001(3)
  C31  .050(2)  .055(2)  .037(2)  .000(2)  .0157(18)  -.0031(18)
  C32  .101(6)  .120(8)  .124(7)  -.002(6)  .044(6)  .007(6)
  C33  .091(6)  .164(10)  .139(8)  .001(7)  .033(6)  -.011(9)
  O10  .055(2)  .071(3)  .087(3)  -.0196(19)  .022(2)  .008(2)
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 N4 . 1.883(3) yes
  Co1 N2 . 1.887(4) yes
  Co1 N3 . 1.889(3) yes
  Co1 N1 . 1.890(3) yes
  Co1 C9 . 2.013(4) yes
  Co1 N6 . 2.092(3) yes
  O1 N1 . 1.338(5) ?
  O2 N2 . 1.357(5) ?
  O2 H02 . 1.008(5) ?
  O3 N3 . 1.328(5) ?
  O4 N4 . 1.353(5) ?
  O4 H04 . 1.006(3) ?
  O5 C11 . 1.240(6) ?
  N1 C1 . 1.292(6) ?
  N2 C2 . 1.293(7) ?
  N3 C3 . 1.289(7) ?
  N4 C4 . 1.291(6) ?
  N5 C11 . 1.313(6) ?
  N5 H05A .  .8600 ?
  N5 H05B .  .8600 ?
  N6 C20 . 1.475(6) ?
  N6 H06A .  .9000 ?
  N6 H06B .  .9000 ?
  C1 C2 . 1.468(8) ?
  C1 C5 . 1.493(7) ?
  C2 C6 . 1.490(7) ?
  C3 C4 . 1.456(8) ?
  C3 C7 . 1.506(7) ?
  C4 C8 . 1.509(7) ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?
  C6 H6A .  .9600 ?
  C6 H6B .  .9600 ?
  C6 H6C .  .9600 ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  C8 H8A .  .9600 ?
  C8 H8B .  .9600 ?
  C8 H8C .  .9600 ?
  C9 C10 . 1.459(7) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 C11 . 1.502(6) ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?
  C20 C22 . 1.523(6) ?
  C20 C21 . 1.534(6) ?
  C20 H20 .  .9800 ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  C22 C23 . 1.372(6) ?
  C22 C31 . 1.439(7) ?
  C23 C24 . 1.408(7) ?
  C23 H23 .  .9300 ?
  C24 C25 . 1.354(8) ?
  C24 H24 .  .9300 ?
  C25 C26 . 1.400(8) ?
  C25 H25 .  .9300 ?
  C26 C27 . 1.403(8) ?
  C26 C31 . 1.439(7) ?
  C27 C28 . 1.375(10) ?
  C27 H27 .  .9300 ?
  C28 C29 . 1.396(11) ?
  C28 H28 .  .9300 ?
  C29 C30 . 1.367(8) ?
  C29 H29 .  .9300 ?
  C30 C31 . 1.411(7) ?
  C30 H30 .  .9300 ?
  C32 C33 . 1.454(13) ?
  C32 O10 . 1.455(11) ?
  C32 H32A .  .9700 ?
  C32 H32B .  .9700 ?
  C33 H33A .  .9600 ?
  C33 H33B .  .9600 ?
  C33 H33C .  .9600 ?
  O10 H010 .  .8200 ?