#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/43/9004342.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_9004342
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Kaliborite: An example of a crystallographically symmetrical
 hydrogen bond
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              885
_journal_page_last               894
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'B12 H19 K Mg2 O30'
_chemical_name_mineral           Kaliborite
_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                 100.02
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.572
_cell_length_b                   8.466
_cell_length_c                   14.689
_cell_volume                     2274.332
_database_code_amcsd             0005415
_exptl_crystal_density_diffrn    2.093
_cod_original_formula_sum        'K Mg2 B12 H19 O30'
_cod_database_code               9004342
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.11870 0.25000 ? K 0
Mg 0.13784 0.42340 0.16721 ? Mg 0
B1 0.50050 0.14730 0.10770 ? B 0
B2 0.06910 0.83780 0.02550 ? B 0
B3 0.11090 0.79550 0.19640 ? B 0
B4 0.26280 0.20250 0.25460 ? B 0
B5 0.30470 0.45910 0.19280 ? B 0
B6 0.23990 0.49740 0.02360 ? B 0
H1 0.00000 0.25700 0.75000 0.05640 H 0
H2 0.40800 0.23500 0.13000 0.05640 H 0
H3 0.38300 0.54600 0.06700 0.05640 H 0
H4 0.00300 0.42200 0.06800 0.05640 H 0
H5 0.20700 0.93900 0.07600 0.05640 H 0
H6 0.14600 0.43900 -0.02000 0.05640 H 0
H7 0.12000 0.10100 0.12300 0.05640 H 0
H8 0.07700 0.19600 0.05700 0.05640 H 0
H9 0.40400 0.96400 0.17200 0.05640 H 0
H10 0.34100 0.85100 0.17300 0.05640 H 0
O1 0.01340 0.73100 0.02410 ? O 0
O-h2 0.03610 0.73400 0.18890 ? O 0
O3 0.11710 0.87220 0.10540 ? O 0
O4 0.37643 0.39940 0.22680 ? O 0
O5 0.16580 0.66120 0.20860 ? O 0
O6 0.29460 0.60960 0.23800 ? O 0
O7 0.24660 0.34610 0.21040 ? O 0
O8 0.29910 0.48630 0.09140 ? O 0
O-h9 0.42140 0.13520 0.10730 ? O 0
O-h10 0.42780 0.59200 0.05680 ? O 0
O-h11 0.03210 0.48880 0.11260 ? O 0
O-h12 0.25570 0.95800 0.06470 ? O 0
O-h13 0.17100 0.46360 0.04110 ? O 0
OW14 0.09880 0.20480 0.12040 ? O 0
OW15 0.38920 0.87570 0.20460 ? O 0
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:58+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
;
2024-08-02T12:20:33+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh2' -> 'O-h2'
'Oh9' -> 'O-h9'
'Oh10' -> 'O-h10'
'Oh11' -> 'O-h11'
'Oh12' -> 'O-h12'
'Oh13' -> 'O-h13'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005415
