#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000592.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_9000592
loop_
_publ_author_name
'Wan, C.'
'Ghose, S.'
_publ_section_title
;
 Hungchaoite, Mg(H2O)5B4O5(OH)4.2H2O: a hydrogen-bonded molecular complex
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1135
_journal_page_last               1143
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'B4 H18 Mg O16'
_chemical_name_mineral           Hungchaoite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.39
_cell_angle_beta                 108.53
_cell_angle_gamma                97.18
_cell_formula_units_Z            2
_cell_length_a                   8.807
_cell_length_b                   10.657
_cell_length_c                   7.897
_cell_volume                     667.622
_database_code_amcsd             0000603
_exptl_crystal_density_diffrn    1.700
_cod_original_formula_sum        'Mg B4 O16 H18'
_cod_database_code               9000592
loop_
_space_group_symop_operation_xyz
x,y,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
Mg 0.82907 0.22643 0.13238 ? Mg 0
B1 0.18120 0.30170 0.48350 ? B 0
B2 0.22420 0.08300 0.52690 ? B 0
B3 0.27860 0.27610 0.79260 ? B 0
B4 0.46290 0.40940 0.68870 ? B 0
O1 0.19150 0.16140 0.41060 ? O 0
O2 0.27310 0.13220 0.71630 ? O 0
O3 0.44370 0.35360 0.82190 ? O 0
O4 0.34120 0.38930 0.52020 ? O 0
O5 0.15450 0.31880 0.65960 ? O 0
O-h1 0.05090 0.33050 0.33910 ? O 0
O-h2 0.20540 0.95170 0.44280 ? O 0
O-h3 0.25390 0.28930 0.99770 ? O 0
O-h4 0.61320 0.48910 0.73260 ? O 0
OW1 0.61080 0.11480 0.92720 ? O 0
OW2 0.88760 0.04530 0.14250 ? O 0
OW3 0.72460 0.21920 0.33870 ? O 0
OW4 0.74150 0.39500 0.10710 ? O 0
OW5 0.92680 0.22670 0.92570 ? O 0
OW6 0.39750 0.15030 0.20390 ? O 0
OW7 0.89190 0.41040 0.66400 ? O 0
H1 0.07700 0.41300 0.34600 0.05300 H 0
H2 0.22700 0.90700 0.51000 0.06300 H 0
H3 0.29300 0.36600 0.04900 0.05500 H 0
H4 0.61900 0.52000 0.65100 0.04000 H 0
H5 0.51800 0.12700 0.86600 0.04900 H 0
H6 0.60900 0.02800 0.87700 0.06500 H 0
H7 0.83800 0.98700 0.17800 0.06400 H 0
H8 0.99400 0.05900 0.20800 0.05700 H 0
H9 0.61700 0.21100 0.30000 0.05800 H 0
H10 0.76200 0.29100 0.43200 0.06200 H 0
H11 0.77600 0.47500 0.18000 0.06500 H 0
H12 0.64900 0.39000 0.02300 0.03600 H 0
H13 0.03000 0.25000 0.94700 0.05800 H 0
H14 0.88300 0.16900 0.82300 0.05900 H 0
H15 0.34000 0.15600 0.26800 0.05000 H 0
H16 0.35700 0.19200 0.13300 0.06400 H 0
H17 0.97500 0.37900 0.66500 0.06000 H 0
H18 0.85800 0.40300 0.75500 0.05000 H 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
;
2023-05-10T18:46:30+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
;
2024-08-02T12:19:46+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
'Oh4' -> 'O-h4'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000603
