#------------------------------------------------------------------------------
#$Date: 2023-11-10 19:21:08 +0000 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007728.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_9007728
loop_
_publ_author_name
'Leblanc, M.'
'Ferey, G.'
_publ_section_title
;
 Room-temperature structure of diaquaoctafluorocopper(II)diiron(III)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              13
_journal_page_last               15
_journal_paper_doi               10.1107/S0108270189004415
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     CuFe2F8(H2O)2
_chemical_formula_sum            'Cu F8 Fe2 H4 O2'
_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                 90.52
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.541
_cell_length_b                   7.501
_cell_length_c                   13.027
_cell_volume                     736.842
_exptl_crystal_density_diffrn    3.275
_cod_original_formula_sum        'Cu Fe2 F8 O2 H4'
_cod_database_code               9007728
loop_
_symmetry_equiv_pos_as_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 0.25000 0.25000 0.00000 0.01444 Cu 0
Fe 0.25000 0.04490 0.25260 0.00811 Fe 0
F1 0.30160 0.29640 0.26800 0.01874 F 0
F2 0.25360 0.07520 0.10650 0.02077 F 0
F3 0.24700 0.02430 0.39770 0.02242 F 0
F4 0.00000 0.09870 0.25000 0.02115 F 0
F5 0.00000 0.49460 0.25000 0.01988 F 0
OW 0.49340 0.25000 0.50140 0.03736 O 0
H1 0.42000 0.17000 0.46100 0.02533 H 0
H2 0.07300 0.16600 0.45800 0.02533 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
;
2023-05-10T18:50:59+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
_cod_duplicate_entry 1000252