#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007658.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_9007658
loop_
_publ_author_name
'Menchetti, S.'
'Sabelli, C.'
'Trosti-Ferroni R'
_publ_section_title
;
 Probertite, CaNa[B5O7(OH)4]*3H2O: a refinement
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3072
_journal_page_last               3075
_journal_paper_doi               10.1107/S0567740882010851
_journal_volume                  38
_journal_year                    1982
_chemical_formula_sum            'B5 Ca H10 Na O14'
_chemical_name_mineral           Probertite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.97
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.588
_cell_length_b                   12.560
_cell_length_c                   13.428
_cell_volume                     1094.324
_database_code_amcsd             0009784
_exptl_crystal_density_diffrn    2.132
_cod_original_formula_sum        'Ca Na B5 O14 H10'
_cod_database_code               9007658
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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
Ca 0.34825 0.58776 0.09502 0.00849 Ca 0
Na 0.12101 0.49557 0.32427 0.02470 Na 0
B1 0.33830 0.24140 -0.05140 0.01178 B 0
B2 0.50120 0.35760 0.10300 0.01064 B 0
B3 0.12070 0.34860 0.04480 0.01089 B 0
B4 0.85350 0.43960 0.13270 0.01051 B 0
B5 0.75540 0.30920 0.25420 0.01178 B 0
O3 0.14310 0.26180 -0.01470 0.01241 O 0
O4 0.51350 0.28660 0.01800 0.01254 O 0
O5 0.28870 0.39940 0.09860 0.01178 O 0
O6 0.62990 0.45260 0.09990 0.00937 O 0
O7 0.56120 0.29790 0.19910 0.01406 O 0
O8 0.92540 0.38050 0.04900 0.01178 O 0
O9 0.90030 0.37380 0.22670 0.01317 O 0
O10 0.79560 0.24860 0.34120 0.01722 O 0
O11 0.96330 0.53980 0.15210 0.01343 O 0
O12 0.43300 0.57000 0.27890 0.02090 O 0
O13 0.78670 0.50570 0.40920 0.03230 O 0
O14 0.17370 0.64190 0.43570 0.02736 O 0
O-h1 0.33230 0.29700 -0.14910 0.01596 O 0
O-h2 0.34970 0.12570 -0.06270 0.01798 O 0
H1 0.34600 0.25600 -0.19900 0.04559 H 0
H2 0.46600 0.10500 -0.06700 0.06333 H 0
H3 0.90200 0.25500 0.37200 0.03293 H 0
H4 0.88200 0.59700 0.16100 0.04686 H 0
H5 0.46100 0.64300 0.29200 0.07219 H 0
H6 0.53600 0.54300 0.30400 0.05953 H 0
H7 0.79800 0.44700 0.45000 0.05573 H 0
H8 0.75500 0.55500 0.45500 0.06839 H 0
H9 0.07000 0.67500 0.44800 0.11019 H 0
H10 0.25900 0.69200 0.44600 0.07979 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:42:14+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
;
2024-08-02T12:21:07+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009784
