#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011319.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_2011319
loop_
_publ_author_name
'Ohgo, Yoshiki'
'Ohashi, Yuji'
'Hagiwara, Mieko'
'Shida, Mitsuru'
'Arai, Yoshifusa'
'Takeuchi, Seiji'
'Ohgo, Yoshiaki'
_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)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1062
_journal_page_last               1064
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Co(C4 H7 N2 O2 )2 (C4 H8 NO)(C10 H13 NO2 )]'
_chemical_formula_moiety         'C22 H35 Co1 N6 O7'
_chemical_formula_sum            'C22 H35 Co N6 O7'
_chemical_formula_weight         554.49
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.097(4)
_cell_length_b                   10.914(3)
_cell_length_c                   11.178(4)
_cell_measurement_temperature    298
_cell_volume                     1353.3(7)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.361
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_chemical_formula_sum_orig 'C22 H35 Co1 N6 O7'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               2011319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 .20248(4) .00909(6) -.21730(4) .03327(16) Uani d . 1 . . Co
O1 .0486(4) -.1094(4) -.3866(4) .0502(10) Uani d . 1 . . O
O2 .2132(3) .2629(3) -.1564(3) .0516(8) Uani d . 1 . . O
H02 .2670 .2070 -.1076 .062 Uiso d . 1 . . H
O3 .3461(4) .1258(4) -.0359(4) .0545(10) Uani d . 1 . . O
O4 .1994(3) -.2445(3) -.2845(3) .0482(7) Uani d . 1 . . O
H04 .1385 -.1904 -.3256 .058 Uiso d . 1 . . H
O5 .1633(4) -.0294(4) .1348(4) .0613(10) Uani d . 1 . . O
O6 .1077(4) .1665(4) .1633(3) .0627(10) Uani d . 1 . . O
N1 .0837(3) -.0018(5) -.3393(3) .0387(8) Uani d . 1 . . N
N2 .1621(4) .1759(4) -.2278(3) .0412(8) Uani d . 1 . . N
N3 .3210(3) .0193(5) -.0938(3) .0403(8) Uani d . 1 . . N
N4 .2482(3) -.1577(4) -.2113(3) .0372(7) Uani d . 1 . . N
N6 .0696(3) -.0277(4) -.0923(3) .0391(8) Uani d . 1 . . N
H06A .0036 -.0530 -.1337 .047 Uiso calc R 1 . . H
H06B .0957 -.0918 -.0481 .047 Uiso calc R 1 . . H
C1 .0311(5) .0997(6) -.3704(5) .0431(11) Uani d . 1 . . C
C2 .0792(5) .2062(5) -.3059(4) .0443(10) Uani d . 1 . . C
C3 .3744(5) -.0804(6) -.0638(5) .0439(12) Uani d . 1 . . C
C4 .3349(4) -.1858(5) -.1374(4) .0416(9) Uani d . 1 . . C
C5 -.0686(5) .1072(6) -.4624(5) .0585(14) Uani d . 1 . . C
H5A -.0364 .1311 -.5377 .088 Uiso calc R 1 . . H
H5B -.1268 .1666 -.4380 .088 Uiso calc R 1 . . H
H5C -.1067 .0285 -.4705 .088 Uiso calc R 1 . . H
C6 .0374(6) .3348(6) -.3259(5) .0629(14) Uani d . 1 . . C
H6A -.0409 .3451 -.2929 .094 Uiso calc R 1 . . H
H6B .0332 .3515 -.4102 .094 Uiso calc R 1 . . H
H6C .0932 .3904 -.2875 .094 Uiso calc R 1 . . H
C7 .4629(5) -.0897(6) .0398(5) .0619(14) Uani d . 1 . . C
H7A .5421 -.0695 .0135 .093 Uiso calc R 1 . . H
H7B .4628 -.1718 .0707 .093 Uiso calc R 1 . . H
H7C .4403 -.0337 .1016 .093 Uiso calc R 1 . . H
C8 .3915(5) -.3097(5) -.1295(5) .0540(12) Uani d . 1 . . C
H8A .3946 -.3362 -.0476 .081 Uiso calc R 1 . . H
H8B .4717 -.3060 -.1593 .081 Uiso calc R 1 . . H
H8C .3444 -.3667 -.1766 .081 Uiso calc R 1 . . H
C20 .0302(4) .0673(4) -.0082(4) .0420(9) Uani d . 1 . . C
H20 .0390 .1480 -.0454 .050 Uiso calc R 1 . . H
C28 .1098(5) .0614(5) .1032(4) .0480(10) Uani d . 1 . . C
C29 .1772(9) .1647(10) .2758(6) .091(2) Uani d . 1 . . C
H29A .1597 .2371 .3209 .137 Uiso calc R 1 . . H
H29B .2617 .1624 .2595 .137 Uiso calc R 1 . . H
H29C .1560 .0935 .3210 .137 Uiso calc R 1 . . H
C21 -.1016(4) .0502(5) .0281(4) .0485(11) Uani d . 1 . . C
H21A -.1107 -.0297 .0647 .058 Uiso calc R 1 . . H
H21B -.1217 .1118 .0868 .058 Uiso calc R 1 . . H
C22 -.1866(4) .0606(5) -.0776(4) .0478(10) Uani d . 1 . . C
C23 -.2466(5) -.0387(7) -.1240(7) .0663(15) Uani d . 1 . . C
H23 -.2368 -.1149 -.0880 .080 Uiso calc R 1 . . H
C24 -.3235(6) -.0265(9) -.2261(8) .088(3) Uani d . 1 . . C
H24 -.3627 -.0949 -.2581 .106 Uiso calc R 1 . . H
C25 -.3399(6) .0843(10) -.2771(6) .079(2) Uani d . 1 . . C
H25 -.3913 .0924 -.3437 .094 Uiso calc R 1 . . H
C26 -.2819(6) .1841(9) -.2319(6) .078(2) Uani d . 1 . . C
H26 -.2936 .2602 -.2678 .093 Uiso calc R 1 . . H
C27 -.2060(6) .1734(6) -.1333(6) .0606(13) Uani d . 1 . . C
H27 -.1669 .2426 -.1033 .073 Uiso calc R 1 . . H
C9A .3340(4) .0384(5) -.3343(4) .0538(14) Uani d PD .503(15) A 1 C
H9A .3753 .1126 -.3088 .065 Uiso calc PR .503(15) A 1 H
H9B .3914 -.0281 -.3238 .065 Uiso calc PR .503(15) A 1 H
C10A .3099(9) .0502(15) -.4634(6) .059(4) Uani d PD .503(15) A 1 C
H10A .2623 .1233 -.4787 .071 Uiso calc PR .503(15) A 1 H
H10B .2635 -.0198 -.4915 .071 Uiso calc PR .503(15) A 1 H
C11A .4256(10) .0579(13) -.5314(12) .057(4) Uani d PD .503(15) A 1 C
O5A .4583(12) .1597(13) -.5661(11) .086(4) Uani d PD .503(15) A 1 O
N5A .4827(13) -.0480(16) -.5412(15) .087(7) Uani d PD .503(15) A 1 N
H05A .4457 -.1145 -.5233 .105 Uiso calc PR .503(15) A 1 H
C12A .6097(17) -.055(3) -.582(2) .130(11) Uani d PD .503(15) A 1 C
H12A .6094 -.0665 -.6675 .196 Uiso calc PR .503(15) A 1 H
H12B .6496 -.1236 -.5441 .196 Uiso calc PR .503(15) A 1 H
H12C .6515 .0189 -.5616 .196 Uiso calc PR .503(15) A 1 H
C9B .3340(4) .0384(5) -.3343(4) .0538(14) Uani d PD .497(15) A 2 C
H9C .3248 .1207 -.3660 .065 Uiso calc PR .497(15) A 2 H
H9D .4109 .0351 -.2910 .065 Uiso calc PR .497(15) A 2 H
C10B .3390(14) -.0527(15) -.4419(11) .077(5) Uani d PD .497(15) A 2 C
H10C .3551 -.1339 -.4100 .093 Uiso calc PR .497(15) A 2 H
H10D .2596 -.0550 -.4804 .093 Uiso calc PR .497(15) A 2 H
C11B .4302(11) -.0266(17) -.5369(17) .078(6) Uani d PD .497(15) A 2 C
O5B .4367(12) .0751(18) -.5820(13) .090(5) Uani d PD .497(15) A 2 O
N5B .5229(13) -.1062(15) -.5371(14) .072(4) Uani d PD .497(15) A 2 N
H05B .5236 -.1705 -.4925 .086 Uiso calc PR .497(15) A 2 H
C12B .6250(15) -.078(2) -.6183(15) .092(6) Uani d PD .497(15) A 2 C
H12D .6340 .0093 -.6251 .138 Uiso calc PR .497(15) A 2 H
H12E .6079 -.1122 -.6961 .138 Uiso calc PR .497(15) A 2 H
H12F .6982 -.1128 -.5858 .138 Uiso calc PR .497(15) A 2 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 .0312(2) .0337(2) .0347(2) .0010(2) -.00446(16) .0005(2)
O1 .051(2) .046(2) .053(2) -.0019(17) -.0170(16) -.0105(16)
O2 .068(2) .0349(16) .0514(18) -.0050(16) -.0133(16) -.0013(14)
O3 .063(2) .043(2) .056(2) -.0110(18) -.0210(19) -.0068(16)
O4 .0513(17) .0406(17) .0522(18) .0034(15) -.0084(14) -.0113(15)
O5 .066(2) .058(2) .059(2) .0046(19) -.0072(18) .0141(17)
O6 .077(2) .061(2) .0500(19) -.001(2) -.0081(17) -.0113(18)
N1 .0353(15) .042(2) .0380(15) .0006(19) -.0066(12) -.0005(18)
N2 .045(2) .0386(19) .0394(18) -.0011(17) -.0027(14) .0008(16)
N3 .0366(15) .044(2) .0401(15) -.007(2) -.0070(12) .001(2)
N4 .0328(17) .0387(18) .0399(17) .0031(15) -.0005(13) -.0031(15)
N6 .0353(16) .0404(19) .0416(18) -.0019(14) .0019(14) -.0001(14)
C1 .043(2) .050(3) .036(2) .008(2) -.0018(18) -.001(2)
C2 .055(3) .040(2) .037(2) .010(2) -.0002(18) .0043(18)
C3 .036(2) .049(3) .047(2) -.005(2) -.0090(19) .007(2)
C4 .0350(19) .040(2) .049(2) .0034(18) -.0015(17) .0021(19)
C5 .058(3) .067(3) .050(3) .016(3) -.017(2) .000(3)
C6 .078(4) .052(3) .058(3) .019(3) -.008(3) .004(3)
C7 .050(3) .065(3) .070(3) -.001(3) -.025(2) .011(3)
C8 .050(3) .047(3) .065(3) .015(2) -.004(2) .007(2)
C20 .043(2) .039(2) .044(2) .0030(18) .0019(18) .0049(18)
C28 .050(2) .049(2) .045(2) -.004(2) .0031(19) .002(2)
C29 .118(6) .097(6) .057(3) -.005(5) -.027(4) -.017(4)
C21 .040(2) .058(3) .048(2) .005(2) .0083(18) .002(2)
C22 .035(2) .056(3) .053(2) .010(2) .0067(18) .000(2)
C23 .047(3) .068(4) .084(4) -.011(3) .006(3) .001(3)
C24 .049(3) .111(7) .103(6) -.018(4) -.011(4) -.012(5)
C25 .047(3) .116(6) .073(4) .007(4) -.009(3) .007(4)
C26 .065(4) .094(6) .074(4) .023(4) -.006(3) .018(4)
C27 .067(3) .055(3) .060(3) .007(3) .000(2) .000(3)
C9A .046(2) .060(4) .056(3) .003(2) .011(2) .011(2)
C10A .047(5) .099(11) .031(4) .003(6) .000(4) -.004(5)
C11A .049(6) .081(12) .043(6) -.019(7) .021(6) .015(7)
O5A .097(8) .083(9) .080(7) -.020(7) .040(6) -.004(6)
N5A .084(14) .123(18) .054(8) -.020(13) -.031(9) .026(10)
C12A .100(14) .17(2) .13(2) -.001(14) .088(15) -.037(17)
C9B .046(2) .060(4) .056(3) .003(2) .011(2) .011(2)
C10B .083(10) .094(13) .056(7) -.005(9) .019(7) -.025(8)
C11B .075(13) .072(12) .084(12) -.015(9) -.038(10) .026(9)
O5B .066(6) .120(12) .084(9) .011(7) .030(7) .055(10)
N5B .068(8) .081(10) .066(8) .012(7) .006(6) .009(7)
C12B .083(11) .132(16) .062(9) .019(11) .053(8) -.004(11)
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 N1 . 1.875(3) yes
Co1 N2 . 1.878(4) yes
Co1 N3 . 1.885(3) yes
Co1 N4 . 1.890(4) yes
Co1 C9A . 2.011(5) yes
Co1 N6 . 2.096(4) yes
O1 N1 . 1.342(7) ?
O2 N2 . 1.356(5) ?
O2 H02 . 1.004(4) ?
O3 N3 . 1.356(6) ?
O3 H02 . 1.471(4) ?
O4 N4 . 1.356(5) ?
O4 H04 . 1.000(3) ?
O5 C28 . 1.203(6) ?
O6 C28 . 1.329(7) ?
O6 C29 . 1.458(7) ?
N1 C1 . 1.295(8) ?
N2 C2 . 1.295(6) ?
N3 C3 . 1.279(8) ?
N4 C4 . 1.289(6) ?
N6 C20 . 1.474(6) ?
N6 H06A . .9000 ?
N6 H06B . .9000 ?
C1 C2 . 1.462(8) ?
C1 C5 . 1.493(7) ?
C2 C6 . 1.493(7) ?
C3 C4 . 1.474(7) ?
C3 C7 . 1.502(7) ?
C4 C8 . 1.492(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 ?
C20 C28 . 1.509(7) ?
C20 C21 . 1.540(6) ?
C20 H20 . .9800 ?
C29 H29A . .9600 ?
C29 H29B . .9600 ?
C29 H29C . .9600 ?
C21 C22 . 1.497(7) ?
C21 H21A . .9700 ?
C21 H21B . .9700 ?
C22 C23 . 1.367(8) ?
C22 C27 . 1.394(8) ?
C23 C24 . 1.413(10) ?
C23 H23 . .9300 ?
C24 C25 . 1.348(13) ?
C24 H24 . .9300 ?
C25 C26 . 1.356(13) ?
C25 H25 . .9300 ?
C26 C27 . 1.374(9) ?
C26 H26 . .9300 ?
C27 H27 . .9300 ?
C9A C10A . 1.466(8) ?
C9A H9A . .9700 ?
C9A H9B . .9700 ?
C10A C11A . 1.511(9) ?
C10A H10A . .9700 ?
C10A H10B . .9700 ?
C11A O5A . 1.234(10) ?
C11A N5A . 1.324(10) ?
N5A C12A . 1.496(10) ?
N5A H05A . .8600 ?
C12A H12A . .9600 ?
C12A H12B . .9600 ?
C12A H12C . .9600 ?
C10B C11B . 1.514(10) ?
C10B H10C . .9700 ?
C10B H10D . .9700 ?
C11B O5B . 1.222(10) ?
C11B N5B . 1.347(9) ?
N5B C12B . 1.503(9) ?
N5B H05B . .8600 ?
C12B H12D . .9600 ?
C12B H12E . .9600 ?
C12B H12F . .9600 ?