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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/08/2310828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2310828
loop_
_publ_author_name
'Decian, A.'
'Fischer, J.'
'Weiss, R.'
_publ_section_title
;
 Structure Cristalline de l'Heptafluorotitanate de Cuivre et d'Ammonium
 Tetrahydrate N H4 Cu Ti F7 (H2 O)4
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              340
_journal_page_last               343
_journal_volume                  22
_journal_year                    1967
_chemical_formula_sum            'Cu F7 H12 N O4 Ti'
_chemical_name_systematic        'N H4 Cu Ti F7 (H2 O)4'
_space_group_IT_number           85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.671
_cell_length_b                   7.671
_cell_length_c                   8.271
_cell_volume                     486.701
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Decian_ACCRA9_1967_1034.cif
_cod_data_source_block           H12Cu1F7N1O4Ti1
_cod_original_cell_volume        486.7007
_cod_original_formula_sum        'H12 Cu1 F7 N1 O4 Ti1'
_cod_database_code               2310828
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x,z
-x+1/2,-y+1/2,z
y,-x+1/2,z
-x,-y,-z
y-1/2,-x,-z
x-1/2,y-1/2,-z
-y,x-1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0.3285 0.491 0.672 1 0.0
N1 N-3 0.25 0.75 0 1 0.0
F4 F-1 0.25 0.75 0.5 1 0.0
F2 F-1 0.25 0.25 0.938 1 0.0
F1 F-1 0.25 0.25 0.398 1 0.0
Cu1 Cu+2 0.25 0.25 0.6696 1 0.0
F3 F-1 0.3647 0.4603 0.171 1 0.0
Ti1 Ti+4 0.25 0.25 0.1696 1 0.0
