#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004294.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_9004294
loop_
_publ_author_name
'Burns, P. C.'
'Hawthorne, F. C.'
_publ_section_title
;Structure and hydrogen bonding in preobrazhenskite, a complex
 heteropolyhedral borate
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              387
_journal_page_last               396
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'B11 H9 Mg3 O24'
_chemical_name_mineral           Preobrazhenskite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.291
_cell_length_b                   9.181
_cell_length_c                   10.571
_cell_volume                     1581.080
_database_code_amcsd             0005367
_exptl_crystal_density_diffrn    2.457
_cod_original_formula_sum        'Mg3 B11 H9 O24'
_cod_database_code               9004294
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-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
Mg1 0.00000 0.42830 0.25000 ? Mg 0
Mg2 0.16602 0.06238 0.41426 ? Mg 0
B1 0.00000 0.13880 0.25000 ? B 0
B2 0.08880 0.18520 0.06960 ? B 0
B3 0.10380 0.95910 0.19760 ? B 0
B4 0.10120 0.70220 0.12000 ? B 0
B5 0.21220 0.77850 0.26140 ? B 0
B6 0.17210 0.35570 0.40960 ? B 0
H3 0.12600 0.35100 -0.02700 0.01500 H 0
H6 0.00000 0.82500 0.25000 0.01500 H 0
H7 0.00900 0.60900 0.06500 0.01500 H 0
H11 0.23000 0.43400 0.54500 0.01500 H 0
H12 0.13600 0.48800 0.29900 0.01500 H 0
O1 0.06782 0.04930 0.29430 ? O 0
O2 0.03051 0.23890 0.14970 ? O 0
O-h3 0.12360 0.26780 -0.02310 ? O 0
O4 0.11387 0.04200 0.07580 ? O 0
O5 0.18564 0.92020 0.24930 ? O 0
O-h6 0.05602 0.82690 0.17290 ? O 0
O-h7 0.04590 0.57440 0.11710 ? O 0
O8 0.13128 0.74320 -0.00410 ? O 0
O9 0.17179 0.66600 0.20320 ? O 0
O10 0.28184 0.74890 0.32810 ? O 0
O-h11 0.27252 0.96090 0.47450 ? O 0
O-h12 0.38678 0.93960 0.33450 ? 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:40:52+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:
'Oh3' -> 'O-h3'
'Oh6' -> 'O-h6'
'Oh7' -> 'O-h7'
'Oh11' -> 'O-h11'
'Oh12' -> 'O-h12'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005367
