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#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101064.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_2101064
loop_
_publ_author_name
'Takenaka, Y.'
'Ohashi, Y.'
'Tamura, T.'
'Uchida, A.'
'Sasada, Y.'
_publ_section_title
;
 Three polymorphs of (rac-1-cyanoethyl)(pyrrolidine)cobaloxime
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1015
_journal_page_last               1020
_journal_paper_doi               10.1107/S0108768193007347
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H27 Co1 N6 O4,C9 H9'
_chemical_formula_sum            'C24 H36 Co N6 O4'
_chemical_formula_weight         531.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 105.03(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.621(2)
_cell_length_b                   18.803(2)
_cell_length_c                   9.1550(10)
_cell_volume                     2763.3(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.655
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             1124
_cod_data_source_file            as0637.cif
_cod_data_source_block           as0637b
_cod_original_cell_volume        2763.4(7)
_cod_original_formula_sum        'C24 H36 Co1 N6 O4'
_cod_database_code               2101064
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co .46935(3) .26150(3) .52078(6)
N(1) .5029(2) .2592(2) .3408(5)
N(2) .5208(2) .3507(2) .5344(5)
N(3) .4358(3) .2639(3) .7015(4)
N(4) .4190(2) .1713(2) .5088(5)
O(1) .4897(3) .2028(2) .2467(4)
O(2) .5252(3) .3951(2) .6525(4)
O(3) .4498(3) .3204(2) .7956(4)
O(4) .4173(3) .1264(2) .3935(5)
C(1) .5392(3) .3148(3) .3069(6)
C(2) .5503(3) .3702(3) .4221(6)
C(3) .3942(3) .2096(3) .7305(6)
C(4) .3850(3) .1542(3) .6166(7)
C(5) .5698(4) .3227(4) .1671(7)
C(6) .5913(4) .4405(3) .4190(9)
C(7) .3621(4) .2025(5) .8679(7)
C(8) .3411(5) .0864(4) .6239(9)
N(5) .3537(2) .3027(2) .4133(4)
C(9) .3388(4) .3795(3) .4246(8)
C(10) .2543(4) .3956(4) .3164(9)
C(11) .2418(4) .3367(4) .2044(8)
C(12) .3153(4) .2875(4) .2519(7)
C(13) .5801(3) .2169(3) .6327(7)
C(14R) .6066(7) .2224(6) .8030(10)
C(14S) .587(2) .1480(10) .659(3)
C(15) .6492(3) .2391(3) .5773(6)
N(6) .7043(3) .2562(4) .5316(7)
C(B1) .3653(6) .4498(5) .9570(10)
C(B2) .3736(5) .5043(5) 1.0600(10)
C(B3) .3186(6) .5572(5) 1.0370(10)
C(B4) .2560(6) .5574(5) .9170(10)
C(B5) .2449(5) .5040(7) .8132(9)
C(B6) .3008(6) .4480(6) .8376(9)
C(B7) .0676(6) .4677(5) .9750(10)
C(B8) .0338(5) .4400(5) 1.0770(10)
C(B9) .0301(6) .5252(6) .8860(10)
H(014) .457(3) .164(2) .280(5)
H(023) .486(3) .352(3) .752(5)
H(51) .5956(4) .3713(4) .1652(7)
H(52) .5216(4) .3186(4) .0745(7)
H(53) .6130(4) .2849(4) .1677(7)
H(61) .6095(4) .4428(3) .3222(9)
H(62) .6415(4) .4453(3) .5083(9)
H(63) .5510(4) .4805(3) .4207(9)
H(71) .3316(4) .1587(5) .8667(7)
H(72) .3227(4) .2460(5) .8686(7)
H(73) .4103(4) .2076(5) .9614(7)
H(81) .3198(5) .0865(4) .7174(9)
H(82) .3803(5) .0449(4) .6281(9)
H(83) .2926(5) .0816(4) .5311(9)
H(N5) .326 .274 .480
H(91) .341 .394 .531
H(92) .383 .406 .389
H(101) .253 .443 .264
H(102) .210 .395 .374
H(111) .238 .356 .100
H(112) .188 .311 .203
H(121) .356 .296 .190
H(122) .296 .236 .239
H(R1) .6097(7) .2744(6) .8320(10)
H(R2) .6631(7) .1997(6) .8430(10)
H(R3) .5646(7) .1977(6) .8480(10)
H(S1) .571(2) .1250(10) .556(3)
H(S2) .547(2) .1320(10) .719(3)
H(S3) .646(2) .1340(10) .714(3)
H(B1) .407 .410 .976
H(B2) .423 .506 1.152
H(B3) .324 .597 1.114
H(B4) .216 .599 .901
H(B5) .196 .506 .721
H(B6) .292 .407 .763
H(B7) .121 .447 .962
H(B8) .055 .393 1.127
H(B9) .050 .540 .795
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) 81.0(2)
N(1) Co N(3) 179.9(2)
N(1) Co N(4) 99.1(2)
N(1) Co N(5) 92.4(2)
N(1) Co C(13) 89.8(2)
N(2) Co N(3) 98.9(2)
N(2) Co N(4) 179.2(2)
N(2) Co N(5) 92.7(2)
N(2) Co C(13) 89.9(2)
N(3) Co N(4) 81.0(2)
N(3) Co N(5) 87.6(2)
N(3) Co C(13) 90.2(2)
N(4) Co N(5) 88.1(2)
N(4) Co C(13) 89.3(2)
N(5) Co C(13) 176.8(2)
Co N(1) O(1) 123.0(3)
Co N(1) C(1) 117.4(4)
O(1) N(1) C(1) 119.6(5)
Co N(2) O(2) 122.4(3)
Co N(2) C(2) 117.3(4)
O(2) N(2) C(2) 120.2(4)
Co N(3) O(3) 122.7(4)
Co N(3) C(3) 117.2(4)
O(3) N(3) C(3) 120.1(5)
Co N(4) O(4) 122.0(4)
Co N(4) C(4) 117.0(4)
O(4) N(4) C(4) 121.0(4)
N(1) C(1) C(2) 112.7(5)
N(1) C(1) C(5) 124.8(5)
C(2) C(1) C(5) 122.5(5)
N(2) C(2) C(1) 111.5(5)
N(2) C(2) C(6) 122.2(5)
C(1) C(2) C(6) 126.3(6)
N(3) C(3) C(4) 112.3(5)
N(3) C(3) C(7) 122.9(6)
C(4) C(3) C(7) 124.8(6)
N(4) C(4) C(3) 112.4(5)
N(4) C(4) C(8) 124.3(6)
C(3) C(4) C(8) 123.3(6)
Co N(5) C(9) 119.1(3)
Co N(5) C(12) 102.9(5)
N(5) C(9) C(10) 107.0(5)
C(9) C(10) C(11) 104.0(6)
C(10) C(11) C(12) 107.5(5)
N(5) C(12) C(11) 106.1(6)
Co C(13) C(14R) 118.3(6)
Co C(13) C(14S) 121.0(10)
Co C(13) C(15) 113.8(4)
C(14R) C(13) C(15) 107.5(6)
C(14S) C(13) C(15) 108.0(10)
C(13) C(15) N(6) 179.2(7)
C(B2) C(B1) C(B6) 120.2(9)
C(B1) C(B2) C(B3) 120.7(8)
C(B2) C(B3) C(B4) 119.9(9)
C(B3) C(B4) C(B5) 121.4(9)
C(B4) C(B5) C(B6) 119.1(7)
C(B1) C(B6) C(B5) 118.6(9)
C(B8) C(B7) C(B9) 121.0(10)
C(B7) C(B8) C(B9) 119.4(9)
C(B7) C(B9) C(B8) 118.7(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co N(1) 1.872(5)
Co N(2) 1.872(4)
Co N(3) 1.879(5)
Co N(4) 1.882(4)
Co N(5) 2.070(4)
Co C(13) 2.041(5)
N(1) O(1) 1.348(6)
N(1) C(1) 1.284(7)
N(2) O(2) 1.352(6)
N(2) C(2) 1.302(7)
N(3) O(3) 1.350(6)
N(3) C(3) 1.298(8)
N(4) O(4) 1.346(6)
N(4) C(4) 1.299(8)
C(1) C(2) 1.460(8)
C(1) C(5) 1.502(9)
C(2) C(6) 1.490(8)
C(3) C(4) 1.454(8)
C(3) C(7) 1.491(9)
C(4) C(8) 1.480(10)
N(5) C(9) 1.473(7)
N(5) C(12) 1.478(7)
C(9) C(10) 1.524(8)
C(10) C(11) 1.490(10)
C(11) C(12) 1.510(10)
C(13) C(14R) 1.510(10)
C(13) C(14S) 1.31(3)
C(13) C(15) 1.432(8)
C(15) N(6) 1.148(8)
C(B1) C(B2) 1.370(10)
C(B1) C(B6) 1.320(10)
C(B2) C(B3) 1.330(10)
C(B3) C(B4) 1.300(10)
C(B4) C(B5) 1.360(10)
C(B5) C(B6) 1.380(10)
C(B7) C(B8) 1.310(10)
C(B7) C(B9) 1.400(10)
C(B8) C(B9) 1.370(10)
