#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/00/9000041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9000041
loop_
_publ_author_name
'Barney, E.'
_publ_section_title
;
 The structure of diglycine hydrobromide
;
_journal_name_full               'American Mineralogist'
_journal_page_first              685
_journal_page_last               685
_journal_volume                  32
_journal_year                    1947
_chemical_formula_structural     BrN2C4O4
_chemical_formula_sum            'C4 Br N2 O4'
_space_group_IT_number           19
_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                   8.21
_cell_length_b                   18.42
_cell_length_c                   5.40
_cell_volume                     816.632
_database_code_amcsd             0000044
_exptl_crystal_density_diffrn    1.789
_cod_original_formula_sum        'C4 N2 Br O4'
_cod_database_code               9000041
_amcsd_formula_title             BrN2C4O4
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 0.08900 0.38000 0.83300
C2 0.10600 0.43000 0.12000
C3 0.42300 0.28300 0.51700
C4 0.06500 0.17200 0.37300
N1 0.26800 0.43000 0.15800
N2 0.14500 0.19300 0.15800
Br 0.17800 0.03500 0.83300
O1 0.47000 0.11200 0.31700
O2 0.19600 0.33300 0.84200
O3 0.47500 0.21300 0.65000
O4 0.42300 0.28300 0.35000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:00+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'C'  converted to 'C1'
duplicated label 'C' at index 1 converted to 'C2'
duplicated label 'C' at index 2 converted to 'C3'
duplicated label 'C' at index 3 converted to 'C4'
the first duplicated label 'N'  converted to 'N1'
duplicated label 'N' at index 5 converted to 'N2'
the first duplicated label 'O'  converted to 'O1'
duplicated label 'O' at index 8 converted to 'O2'
duplicated label 'O' at index 9 converted to 'O3'
duplicated label 'O' at index 10 converted to 'O4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000044
