#------------------------------------------------------------------------------
#$Date: 2017-08-04 10:53:58 +0300 (Fri, 04 Aug 2017) $
#$Revision: 199516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/32/2103201.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_2103201
loop_
_publ_author_name
'Marsh, Richard E.'
'Kapon, Moshe'
'Hu, Shengzhi'
'Herbstein, Frank H.'
_publ_section_title
;
 Some 60 new space-group corrections
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              62
_journal_page_last               77
_journal_paper_doi               10.1107/S0108768101017128
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C3 H4 K N3 O4'
_chemical_name_systematic        ' catena-(Potassium cyanurate monohydrate)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.80(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.044(3)
_cell_length_b                   16.390(3)
_cell_length_c                   7.199(2)
_cell_volume                     1265.5(6)
_cod_data_source_file            bm0047.cif
_cod_data_source_block           CSD_CIF_Table_40s
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-04
;
_cod_original_formula_sum        ' KC3H2N3O3H2O'
_cod_database_code               2103201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 .0758 .0 -.2548
K3 -.4194 .0 .2584
O1 -.1933 .0 -.4478
O2 .3044 .0 .0355
O7 .5 .1040 .5
N2 .5 .3505 .5
C3 .5 .1790 .5
O5 -.1936 -.1572 .3014
N1 -.0984 -.2760 .4040
C1 -.0993 -.1915 .4000
O10 .5 .1266 .0
N5 .5 .3728 .0
C6 .5 .2011 .0
O8 -.1968 -.1350 -.1891
N4 -.0994 -.2536 -.0953
C4 -.1002 -.1696 -.0951
loop_
_atom_type_symbol
C
K
O
N
