#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007910.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_9007910
loop_
_publ_author_name
'Kolitsch, U.'
_publ_section_title
;
 Copper(II) selenate pentahydrate, CuSeO4*5H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i104
_journal_page_last               i105
_journal_paper_doi               10.1107/S1600536801018347
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     CuSeO4*5H2O
_chemical_formula_sum            'Cu H10 O9 Se'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.14
_cell_angle_beta                 82.20
_cell_angle_gamma                72.91
_cell_formula_units_Z            2
_cell_length_a                   6.0830
_cell_length_b                   6.2260
_cell_length_c                   10.867
_cell_volume                     382.430
_database_code_amcsd             0010368
_exptl_crystal_density_diffrn    2.576
_cod_original_formula_sum        'Cu Se O9 H10'
_cod_database_code               9007910
_amcsd_formula_title             CuSeO4*5H2O
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
Cu1 0.50000 0.00000 0.50000 0.01508 Cu 0
Cu2 0.50000 0.50000 0.00000 0.01372 Cu 0
Se 0.11983 0.99149 0.78646 0.01186 Se 0
O1 0.13240 0.15620 0.88206 0.02310 O 0
O2 0.17490 0.10930 0.63939 0.02230 O 0
O3 0.30160 0.73690 0.81883 0.02290 O 0
O4 -0.14340 0.96200 0.80059 0.01960 O 0
OW5 0.51680 0.24410 0.92351 0.03020 O 0
OW6 0.21140 0.46280 0.09532 0.02750 O 0
OW7 0.35230 0.81810 0.42929 0.02390 O 0
OW8 0.35300 0.28360 0.38201 0.02230 O 0
OW9 0.12390 0.57300 0.62223 0.02600 O 0
H51 0.41100 0.22200 0.91100 0.04900 H 0
H52 0.63000 0.16100 0.89500 0.04200 H 0
H61 0.11600 0.57000 0.09700 0.04000 H 0
H62 0.18100 0.34400 0.11700 0.04500 H 0
H71 0.27400 0.74900 0.48200 0.03800 H 0
H72 0.27800 0.88600 0.37000 0.04800 H 0
H81 0.17800 0.35100 0.36800 0.09000 H 0
H82 0.41500 0.30600 0.32500 0.04600 H 0
H91 0.18000 0.58400 0.67700 0.04400 H 0
H92 0.15900 0.43400 0.62400 0.05500 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
;
2023-05-10T18:51:05+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010368
