#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011555.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_9011555
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 H1.6 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
_database_code_amcsd             0015421
_exptl_crystal_density_diffrn    1.730
_cod_data_source_file            10866.cif
_cod_data_source_block           global
_cod_original_formula_sum        'N3 B15 O32 H1.6'
_cod_database_code               9011555
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
N1 0.35080 0.84380 0.26860 1.00000 N 0
N2 0.50000 0.22110 0.25000 1.00000 N 0
B1 0.31320 0.30830 0.06730 1.00000 B 0
B2 0.37820 0.12710 0.09020 1.00000 B 0
B3 0.44650 -0.05550 0.08180 1.00000 B 0
B4 0.34480 0.23520 0.26590 1.00000 B 0
B5 0.50000 -0.15750 0.25000 1.00000 B 0
B6 0.31810 0.16740 0.46150 1.00000 B 0
B7 0.38160 0.34810 0.44760 1.00000 B 0
B8 0.49160 -0.23770 0.45060 1.00000 B 0
O1 0.34660 0.21500 0.01670 1.00000 O 0
O2 0.40970 0.03720 0.03340 1.00000 O 0
O3 0.47130 -0.14020 0.00350 1.00000 O 0
O4 0.30910 0.31190 0.18310 1.00000 O 0
O5 0.37830 0.13820 0.20520 1.00000 O 0
O6 0.45770 -0.06750 0.19510 1.00000 O 0
O7 0.31280 0.15500 0.34470 1.00000 O 0
O8 0.37920 0.33460 0.33230 1.00000 O 0
O9 0.47770 -0.24560 0.33780 1.00000 O 0
O10 0.35360 0.26090 0.51550 1.00000 O 0
O-H11 0.28300 0.39610 -0.00290 1.00000 O 1
O-H12 0.29080 0.09140 0.53560 1.00000 O 1
O-H13 0.41240 0.44780 0.50200 1.00000 O 1
O-H14 0.47070 -0.32070 0.53040 1.00000 O 1
Wat15 0.28680 0.59000 0.26720 1.00000 O 2
Wat16 0.41050 0.57020 0.22770 0.65000 O 2
Wat17 0.43540 0.52670 0.22230 0.35000 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:36+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:42+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH11' -> 'O-H11'
'OH12' -> 'O-H12'
'OH13' -> 'O-H13'
'OH14' -> 'O-H14'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015421
