#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100918.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_2100918
loop_
_publ_author_name
'Takenaka, Y.'
'Ohashi, Y.'
'Tamura, T.'
'Uchida, A.'
'Sasada, Y.'
'Ohgo, Y.'
'Baba, S.'
_publ_section_title
;
 Crystalline-state racemization of a chiral cyanoethyl group connected
 by a hydrogen bond
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               277
_journal_paper_doi               10.1107/S0108768192007948
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H27 Co1 N6 O4,H2 O1'
_chemical_formula_sum            'C15 H29 Co N6 O5'
_chemical_formula_weight         432.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.177(2)
_cell_length_b                   13.120(2)
_cell_length_c                   11.694(2)
_cell_volume                     2021.7(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_F_000             912
_cod_data_source_file            as0610.cif
_cod_data_source_block           as0610b
_cod_original_cell_volume        2021.6(5)
_cod_original_formula_sum        'C15 H29 Co1 N6 O5'
_cod_database_code               2100918
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co .51179(3) .97808(3) .94265(4)
N(1) .4401(3) .9504(2) .8063(3)
N(2) .5943(3) 1.0520(3) .8408(3)
N(3) .5847(2) 1.0066(3) 1.0786(3)
N(4) .4296(3) .9063(3) 1.0451(3)
O(1) .3577(3) .8908(3) .8046(3)
O(2) .6773(2) 1.1032(3) .8746(3)
O(3) .6674(2) 1.0652(3) 1.0801(3)
O(4) .3466(3) .8488(3) 1.0167(3)
C(1) .4724(3) .9948(3) .7137(3)
C(2) .5651(4) 1.0543(3) .7353(4)
C(3) .5456(3) .9722(4) 1.1728(4)
C(4) .4546(4) .9114(4) 1.1535(4)
C(5) .4208(5) .9841(5) .6020(4)
C(6) .6224(5) 1.1116(5) .6451(5)
C(7) .5873(5) .9998(6) 1.2884(4)
C(8) .3981(5) .8534(6) 1.2443(5)
N(5) .4237(2) 1.1038(2) .9792(3)
C(9) .4679(4) 1.2077(3) .9730(6)
C(10) .3777(5) 1.2801(4) .9937(9)
C(11) .2833(4) 1.2167(4) .9609(6)
C(12) .3234(4) 1.1146(4) .9229(5)
C(13) .6186(7) .8639(6) .9265(7)
C(13') .5868(5) .8430(4) .9059(5)
C(14) .6250(11) .8117(8) .8120(6)
C(14') .6966(5) .8568(6) .8633(8)
C(15) .6072(8) .7893(6) 1.0193(7)
C(15') .5840(7) .7727(6) 1.0020(8)
N(6) .6097(9) .7385(7) 1.0951(7)
N(6') .5819(7) .7183(5) 1.0755(7)
O(W) .6563(3) .6055(5) 1.2778(4)
H(O1) .355(4) .865(4) .9350(10)
H(O2) .680(5) 1.077(5) .951(2)
H(51) .462 1.022 .544
H(52) .353 1.018 .611
H(53) .411 .913 .577
H(61) .587 1.104 .571
H(62) .694 1.084 .638
H(63) .626 1.185 .668
H(71) .546 .958 1.344
H(72) .579 1.073 1.305
H(73) .661 .980 1.297
H(81) .425 .868 1.321
H(82) .396 .777 1.232
H(83) .328 .881 1.235
H(N1) .418(3) 1.104(3) 1.0640(10)
H(91) .522(3) 1.197(5) 1.032(4)
H(92) .508(4) 1.206(5) .900(3)
H(101) .398(4) 1.346(2) .956(4)
H(102) .379(6) 1.312(6) 1.072(3)
H(111) .240(4) 1.259(4) .910(5)
H(112) .239(4) 1.219(5) 1.031(3)
H(121) .342(3) 1.108(3) .8400(10)
H(122) .272(3) 1.064(3) .951(4)
H(R1) .650 .862 .745
H(R2) .578 .766 .781
H(R3) .692 .776 .834
H(S1) .706 .907 .794
H(S2) .738 .795 .843
H(S3) .720 .889 .931
H(W1) .628(7) .647(6) 1.219(6)
H(W2) .720(2) .584(4) 1.247(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co N(1) 1.886(4)
Co N(2) 1.879(4)
Co N(3) 1.891(4)
Co N(4) 1.867(4)
Co N(5) 2.059(4)
Co C(13) 2.062(9)
Co C(13') 2.073(7)
N(1) O(1) 1.335(5)
N(1) C(1) 1.300(6)
N(2) O(2) 1.340(5)
N(2) C(2) 1.291(6)
N(3) O(3) 1.332(5)
N(3) C(3) 1.295(6)
N(4) O(4) 1.367(5)
N(4) C(4) 1.308(6)
C(1) C(2) 1.469(7)
C(1) C(5) 1.477(8)
C(2) C(6) 1.496(8)
C(3) C(4) 1.455(7)
C(3) C(7) 1.502(9)
C(4) C(8) 1.501(9)
N(5) C(9) 1.484(8)
N(5) C(12) 1.480(7)
C(9) C(10) 1.538(13)
C(10) C(11) 1.542(13)
C(11) C(12) 1.506(9)
C(13) C(14) 1.505(18)
C(13) C(15) 1.467(14)
C(15) N(6) 1.109(15)
N(6) O(W) 2.823(13)
C(13') C(14') 1.536(12)
C(13') C(15') 1.454(12)
C(15') N(6') 1.116(13)
N(6') O(W) 2.954(11)
C(13) C(13') 0.554(11)
C(13) C(14') 1.266(13)
C(13) C(15') 1.554(13)
C(14) C(13') 1.274(16)
C(14) C(14') 1.262(18)
C(15) C(13') 1.524(12)
C(15) C(15') 0.426(14)
C(15) N(6') 1.187(14)
N(6) C(15') 1.224(15)
N(6) N(6') 0.506(14)
