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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101066
loop_
_publ_author_name
'Sakai, Y.'
'Ohashi, Y.'
'Yamanaka, M.'
'Kobayashi, Y.'
'Arai, Y.'
'Ohgo, Y.'
_publ_section_title
;
 Crystalline-state reaction of cobaloxime complexes. 17. Requirements
 for racemization of the bulky dimethoxycarbonylethyl group
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1010
_journal_page_last               1014
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H36 Co N5 O9'
_chemical_formula_weight         525.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 117.24(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.803(3)
_cell_length_b                   15.554(3)
_cell_length_c                   9.267(3)
_cell_volume                     1255.4(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.766
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_F_000             556
_[local]_cod_data_source_file    as0638.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co .4883(2) .25000 .2585(2)
N(1) .4600(10) .2855(8) .0510(10)
N(2) .6370(10) .3378(8) .3250(10)
N(3) .5190(10) .2116(8) .4650(10)
N(4) .3450(10) .1600(8) .1940(10)
O(1) .3570(10) .2460(10) -.0870(10)
O(2) .7300(10) .3558(9) .4840(10)
O(3) .6310(10) .2450(10) .6070(10)
O(4) .2610(10) .1368(8) .0380(10)
C(1) .546(2) .3440(10) .049(2)
C(2) .654(2) .3770(10) .203(2)
C(3) .440(2) .1490(10) .470(2)
C(4) .331(2) .1180(10) .310(2)
C(5) .543(2) .3750(10) -.108(2)
C(6) .775(3) .4410(10) .233(3)
C(7) .442(3) .1100(10) .622(2)
C(8) .225(2) .0450(10) .277(3)
C(9) .3339(9) .3411(9) .2600(10)
C(10) .1760(10) .3117(8) .1646(9)
O(5) .1080(10) .2768(8) .2290(10)
O(6) .1080(10) .3210(7) .0027(8)
C(11) -.0410(10) .286(2) -.096(3)
C(12) .370(2) .3777(8) .4270(10)
C(13) .2950(10) .4599(7) .4230(10)
O(7) .3470(10) .5072(7) .5400(10)
O(8) .1710(10) .4829(7) .2870(10)
C(14) .098(2) .5627(8) .287(2)
N(5) .6550(10) .1640(8) .276(2)
C(15) .650(3) .1270(10) .130(2)
C(16) .788(3) .066(2) .183(3)
C(17) .781(4) .025(2) .030(4)
O(M) -.023(2) .2280(10) -.579(2)
C(M) .071(4) .269(3) -.427(4)
H(1O) .319 .202 -.037
H(2O) .670 .290 .557
H(51) .619 .422 -.083
H(52) .438 .397 -.182
H(53) .569 .326 -.160
H(61) .767 .461 .127
H(62) .878 .414 .299
H(63) .763 .491 .294
H(71) .368 .061 .591
H(72) .412 .155 .680
H(73) .548 .089 .696
H(81) .233 .023 .382
H(82) .253 -.002 .222
H(83) .117 .064 .206
H(51N) .651 .115 .344
H(52N) .755 .194 .333
H(151) .552 .095 .069
H(152) .658 .174 .059
H(161) .782 .020 .255
H(162) .886 .099 .242
H(171) .869 -.015 .060
H(172) .787 .071 -.042
H(173) .682 -.007 -.029
H(91) .347 .393 .204
H(111) -.072 .299 -.213
H(112) -.116 .312 -.064
H(113) -.038 .222 -.081
H(121) .483 .386 .489
H(122) .336 .335 .484
H(141) .008 .572 .179
H(142) .172 .611 .310
H(143) .063 .561 .373
H(MO) .025 .245 -.652
H(1MC) .031 .255 -.348
H(2MC) .067 .333 -.444
H(3MC) .179 .249 -.383
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co N(1) 1.900(10)
Co N(2) 1.880(10)
Co N(3) 1.890(10)
Co N(4) 1.880(10)
Co N(5) 2.060(10)
Co C(9) 2.080(10)
N(1) O(1) 1.350(10)
N(1) C(1) 1.24(2)
N(2) O(2) 1.36(2)
N(2) C(2) 1.36(3)
N(3) O(3) 1.370(10)
N(3) C(3) 1.26(2)
N(4) O(4) 1.350(10)
N(4) C(4) 1.31(2)
C(1) C(2) 1.43(2)
C(1) C(5) 1.52(3)
C(2) C(6) 1.47(3)
C(3) C(4) 1.45(2)
C(3) C(7) 1.53(3)
C(4) C(8) 1.48(3)
N(5) C(15) 1.45(3)
C(15) C(16) 1.54(4)
C(16) C(17) 1.53(5)
C(9) C(10) 1.460(10)
C(9) C(12) 1.53(2)
C(10) O(5) 1.21(2)
C(10) O(6) 1.340(10)
O(6) C(11) 1.43(2)
C(12) C(13) 1.47(2)
C(13) O(7) 1.210(10)
C(13) O(8) 1.340(10)
O(8) C(14) 1.43(2)
O(M) C(M) 1.43(4)
O(1) H(1O) 0.992
O(3) H(2O) 1.015
C(5) H(51) 1.000
C(5) H(52) 1.000
C(5) H(53) 1.000
C(6) H(61) 1.000
C(6) H(62) 1.000
C(6) H(63) 1.000
C(7) H(71) 1.000
C(7) H(72) 1.000
C(7) H(73) 1.000
C(8) H(81) 1.000
C(8) H(82) 1.000
C(8) H(83) 1.000
N(5) H(51N) 1.000
N(5) H(52N) 1.000
C(15) H(151) 1.000
C(15) H(152) 1.000
C(16) H(161) 1.000
C(16) H(162) 1.000
C(17) H(171) 1.000
C(17) H(172) 1.000
C(17) H(173) 1.000
C(9) H(91) 1.000
C(11) H(111) 1.000
C(11) H(112) 1.000
C(11) H(113) 1.000
C(12) H(121) 1.000
C(12) H(122) 1.000
C(14) H(141) 1.000
C(14) H(142) 1.000
C(14) H(143) 1.000
O(M) H(MO) 1.019
C(M) H(1MC) 1.000
C(M) H(2MC) 1.000
C(M) H(3MC) 1.000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) Co N(2) 81.4(5)
N(1) Co N(3) 178.3(6)
N(1) Co N(4) 98.9(5)
N(1) Co C(9) 92.3(5)
N(1) Co N(5) 90.5(6)
N(2) Co N(3) 99.1(5)
N(2) Co N(4) 178.2(5)
N(2) Co C(9) 87.8(5)
N(2) Co N(5) 88.8(6)
N(3) Co N(4) 80.5(5)
N(3) Co C(9) 89.3(5)
N(3) Co N(5) 87.9(6)
N(4) Co C(9) 93.9(5)
N(4) Co N(5) 89.5(5)
C(9) Co N(5) 175.1(4)
Co N(1) O(1) 122.0(10)
Co N(1) C(1) 116.0(9)
O(1) N(1) C(1) 122.0(10)
N(1) C(1) C(2) 117(2)
N(1) C(1) C(5) 121.0(10)
C(2) C(1) C(5) 122(2)
Co C(9) C(10) 110.9(9)
Co C(9) C(12) 115.4(7)
C(10) C(9) C(12) 115.0(10)
C(9) C(10) O(5) 120.8(8)
C(9) C(10) O(6) 119.0(10)
O(5) C(10) O(6) 120.1(9)
C(10) O(6) C(11) 121.0(10)
C(9) C(12) C(13) 114.8(9)
C(12) C(13) O(7) 120.6(9)
C(12) C(13) O(8) 118.9(9)
O(7) C(13) O(8) 120.0(10)
C(13) O(8) C(14) 118.0(10)
_cod_database_code 2101066