#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009216
loop_
_publ_author_name
'Merlino S'
'Sartori F'
_publ_section_title
;
 Ammonioborite: New borate polyion and its structure
;
_journal_name_full               Science
_journal_page_first              377
_journal_page_last               379
_journal_paper_doi               10.1126/science.171.3969.377
_journal_volume                  171
_journal_year                    1971
_chemical_formula_sum            'B15 H20 N3 O32'
_chemical_name_mineral           Ammonioborite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.28
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.27
_cell_length_b                   9.65
_cell_length_c                   11.56
_cell_volume                     2811.108
_cod_original_formula_sum        'N3 B15 O32 H20'
_cod_database_code               9009216
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
N N1 0.35080 0.84380 0.26860 1.00000 4
N N2 0.50000 0.22110 0.25000 1.00000 4
B B1 0.31320 0.30830 0.06730 1.00000 0
B B2 0.37820 0.12710 0.09020 1.00000 0
B B3 0.44650 -0.05550 0.08180 1.00000 0
B B4 0.34480 0.23520 0.26590 1.00000 0
B B5 0.50000 -0.15750 0.25000 1.00000 0
B B6 0.31810 0.16740 0.46150 1.00000 0
B B7 0.38160 0.34810 0.44760 1.00000 0
B B8 0.49160 -0.23770 0.45060 1.00000 0
O O1 0.34660 0.21500 0.01670 1.00000 0
O O2 0.40970 0.03720 0.03340 1.00000 0
O O3 0.47130 -0.14020 0.00350 1.00000 0
O O4 0.30910 0.31190 0.18310 1.00000 0
O O5 0.37830 0.13820 0.20520 1.00000 0
O O6 0.45770 -0.06750 0.19510 1.00000 0
O O7 0.31280 0.15500 0.34470 1.00000 0
O O8 0.37920 0.33460 0.33230 1.00000 0
O O9 0.47770 -0.24560 0.33780 1.00000 0
O O10 0.35360 0.26090 0.51550 1.00000 0
O O-H11 0.28300 0.39610 -0.00290 1.00000 1
O O-H12 0.29080 0.09140 0.53560 1.00000 1
O O-H13 0.41240 0.44780 0.50200 1.00000 1
O O-H14 0.47070 -0.32070 0.53040 1.00000 1
O Wat15 0.28680 0.59000 0.26720 1.00000 2
O Wat16 0.41050 0.57020 0.22770 0.65000 2
O Wat17 0.43540 0.52670 0.22230 0.35000 2
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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:13+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH11' -> 'O-H11'
'OH12' -> 'O-H12'
'OH13' -> 'O-H13'
'OH14' -> 'O-H14'
;
