#------------------------------------------------------------------------------
#$Date: 2024-08-03 12:19:43 +0200 (Sat 03 de Aug de 2024) $
#$Revision: 293658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/08/9010837.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_9010837
loop_
_publ_author_name
'Krickl, R.'
'Wildner, M.'
_publ_section_title
;
 Crystal chemistry of synthetic Co- and Ni-analogues of natrochalcite - the
 shortest known hydrogen bonds among mineral-type compounds
 Part I: single-crystal X-ray structures
 Sample: T = 293 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              805
_journal_page_last               816
_journal_paper_doi               10.1127/0935-1221/2007/0019-1770
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Co2 Cr0.08 H3 K O10 Se1.92'
_chemical_name_mineral           KCoSe
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.99
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.078
_cell_length_b                   6.471
_cell_length_c                   7.687
_cell_volume                     412.555
_database_code_amcsd             0007251
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    3.830
_cod_original_cell_volume        412.556
_cod_original_formula_sum        'K Co2 (Se1.92 Cr.08) O10 H3'
_cod_database_code               9010837
_amcsd_formula_title             KCo2Se2O10H3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.01390 0.01930 0.01420 0.00000 0.00500 0.00000
Co 0.00890 0.00780 0.01220 0.00010 0.00380 -0.00020
Se 0.00720 0.00890 0.00870 0.00000 0.00310 0.00000
Cr 0.00720 0.00890 0.00870 0.00000 0.00310 0.00000
O1 0.01360 0.01110 0.01580 0.00000 0.01020 0.00000
O2 0.01780 0.03420 0.00990 0.00000 0.00080 0.00000
O3 0.01100 0.01030 0.01680 0.00260 0.00360 -0.00120
O-h 0.01020 0.00970 0.01580 0.00000 0.00660 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.50000 0.50000 1.00000 0.01600 K 0
Co 0.25000 0.25000 0.00000 1.00000 0.00980 Co 0
Se 0.08213 0.00000 0.28441 0.96000 0.00830 Se 0
Cr 0.08213 0.00000 0.28441 0.04000 0.00830 Cr 0
O1 0.19589 0.00000 0.15910 1.00000 0.01210 O 0
O2 0.19819 0.00000 0.50743 1.00000 0.02220 O 0
O3 -0.03048 0.20959 0.22700 1.00000 0.01340 O 0
O-h 0.15216 0.50000 0.08125 1.00000 0.01150 O 0
H1 0.05600 0.50000 0.05200 0.50000 0.06000 H 0
H2 0.18100 0.50000 0.18700 1.00000 0.03500 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
;
2023-05-18T08:43:34+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
;
2024-08-02T12:21:35+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh' -> 'O-h'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007251
