#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/23/9012336.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_9012336
loop_
_publ_author_name
'Zettler, F.'
'Riffel, H.'
'Hess, H.'
'Keller, P.'
_publ_section_title
;
 Cobalthydrogenarsenat-monohydrat. Darstellung und kristallstruktur
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              134
_journal_page_last               144
_journal_paper_doi               10.1002/zaac.19794540121
_journal_volume                  454
_journal_year                    1979
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As Co H3 O5'
_chemical_name_mineral           Cobaltkoritnigite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.25
_cell_angle_beta                 96.89
_cell_angle_gamma                90.28
_cell_formula_units_Z            8
_cell_length_a                   7.865
_cell_length_b                   15.699
_cell_length_c                   6.719
_cell_volume                     821.277
_database_code_amcsd             0015784
_exptl_crystal_density_diffrn    3.508
_cod_original_formula_sum        'Co As O5 H3'
_cod_database_code               9012336
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
Co1 0.09880 0.06310 0.38990 0.00800 Co 0
Co2 0.14770 0.45730 0.36940 0.00830 Co 0
Co3 0.40580 0.56310 0.13230 0.00820 Co 0
Co4 0.35150 0.95640 0.11870 0.00830 Co 0
As1 0.06050 0.10240 0.90630 0.00810 As 0
As2 0.15290 0.41580 0.86010 0.00860 As 0
As3 0.44810 0.60330 0.63140 0.00830 As 0
As4 0.34070 0.91430 0.61410 0.00870 As 0
O1 0.05730 0.04770 0.68670 0.01070 O 0
O2 0.15950 0.04770 0.09190 0.01410 O 0
Wat3 0.20620 0.18260 0.42530 0.02340 O 2
O4 0.33900 0.55240 0.42450 0.01370 O 0
O5 0.06820 0.46660 0.65890 0.01300 O 0
O6 0.35410 0.37030 0.41500 0.01130 O 0
Wat7 0.00950 0.33760 0.29950 0.01560 O 2
O8 0.19200 0.48090 0.07270 0.01150 O 0
Wat9 0.30160 0.68020 0.14100 0.01940 O 2
O10 0.30770 0.97920 0.42560 0.00920 O 0
Wat11 0.48000 0.84090 0.15470 0.01750 O 2
O12 0.13350 0.86700 0.04540 0.01240 O 0
O-H13 0.18790 0.19010 0.90190 0.01690 O 1
O14 0.03470 0.33090 0.90130 0.01910 O 0
O-H15 0.34530 0.37200 0.79420 0.01670 O 1
O16 0.44720 0.54680 0.83460 0.01200 O 0
O-H17 0.34050 0.69470 0.68670 0.01600 O 1
O-H18 0.14620 0.87250 0.66690 0.01160 O 1
O19 0.42700 0.96480 0.82880 0.01090 O 0
O20 0.45190 0.82890 0.54800 0.01720 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
;
2023-05-10T18:54:00+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
;
2024-08-02T12:21:47+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH13' -> 'O-H13'
'OH15' -> 'O-H15'
'OH17' -> 'O-H17'
'OH18' -> 'O-H18'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015784
