#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012103.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_9012103
loop_
_publ_author_name
'Meester, P.'
'Fletcher, S. R.'
'Skapski, A. C.'
_publ_section_title
;
 Refined crystal structure of tetra-mu-acetato-bisaquodicopper (II)
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              2575
_journal_page_last               2578
_journal_volume                  1973
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C4 H8 Cu O5'
_chemical_name_mineral           Hoganite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.02
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.168
_cell_length_b                   8.564
_cell_length_c                   13.858
_cell_volume                     1392.197
_database_code_amcsd             0012426
_exptl_crystal_density_diffrn    1.905
_cod_original_formula_sum        'Cu C4 H8 O5'
_cod_database_code               9012103
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Cu 0.45004 0.08401 0.04496 ? Cu 0
C1 0.68240 -0.02140 0.18040 ? C 0
C2 0.78370 -0.03800 0.28880 ? C 0
C3 0.43320 -0.24770 0.05070 ? C 0
C4 0.39610 -0.39630 0.08360 ? C 0
H1 0.76700 -0.04400 0.35700 0.01900 H 0
H2 0.84300 -0.08800 0.29200 0.01900 H 0
H3 0.81500 0.06900 0.31200 0.01900 H 0
H4 0.41500 -0.38500 0.16200 0.01900 H 0
H5 0.43900 -0.48100 0.06500 0.01900 H 0
H6 0.31300 -0.40400 0.04800 0.01900 H 0
H7 0.39000 0.16800 0.19500 0.01900 H 0
H8 0.31800 0.27300 0.10800 0.01900 H 0
O1 0.68360 -0.08810 0.10060 ? O 0
O2 0.60000 0.06030 0.17590 ? O 0
O3 0.49220 -0.26470 -0.00030 ? O 0
O4 0.40540 -0.12010 0.07530 ? O 0
O-h5 0.37570 0.20730 0.13300 ? 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:44:26+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
;
2024-08-02T12:21:46+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh5' -> 'O-h5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012426
