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#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101311.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_2101311
loop_
_publ_author_name
'Marsh, R. E.'
'Bernal, I.'
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H16 Co1 N4 O4,N O3'
_chemical_formula_sum            'C6 H16 Co N5 O7'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.717
_cell_length_b                   12.206
_cell_length_c                   7.717
_cell_volume                     1197.861
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484f
_cod_original_formula_sum        'C6 H16 Co1 N5 O7'
_cod_database_code               2101311
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co .2500 .23090(10) .0 .0208(2)
O(1) .2500 .3238(7) -.2007(11) .037(3)
O(2) .2500 .1135(8) -.1629(14) .028(2)
O(3) .2500 .3117(6) -.4847(17) .080(5)
O(4) .2500 .0874(6) -.4499(8) .042(4)
O(5) .5000 .5000 .019(3) .166(7)
O(6) .4821(6) .4186(6) .2469(16) .130(3)
N(1) .0964(3) .2207(4) .0082(16) .0305(10)
N(2) .2500 .3581(8) .1543(14) .031(3)
N(3) .2500 .1273(9) .1873(15) .024(3)
N(5) .5000 .5000 .1741(12) .040(2)
C(1) .0667(6) .1503(6) .1582(11) .0382(17)
C(2) .1512(5) .0645(5) .1768(9) .0289(15)
C(5) .2500 .2710(10) -.3436(14) .039(3)
C(6) .2500 .1455(8) -.3211(14) .026(3)
H(N1a) .0724 .1906 -.0908 3.0
H(N1b) .0686 .2879 .0212 3.0
H(C1a) .0007 .1164 .1374 3.0
H(C1b) .0627 .1933 .2607 3.0
H(C2a) .1518 .0171 .0792 3.0
H(C2b) .1408 .0226 .2792 3.0
H(N2a) .2500 .4199 .0907 5.0
H(N2b) .1922 .3564 .2216 5.0
H(N3) .2500 .1573 .2938 3.0