#------------------------------------------------------------------------------
#$Date: 2023-11-10 15:23:31 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000252
loop_
_publ_author_name
'Leblanc, M'
'Ferey, G'
_publ_section_title
;
Room-temperature structure of diaquaoctafluorocopper(II) diiron(III)
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              13
_journal_page_last               15
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     '(Cu (H2 O)2) Fe2 F8'
_chemical_formula_sum            'Cu F8 Fe2 H4 O2'
_chemical_name_systematic        'Diaquacopper diiron(III) octafluoride'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.541(3)
_cell_length_b                   7.501(3)
_cell_length_c                   13.027(7)
_cell_volume                     736.8
_database_code_amcsd             0010087
_exptl_crystal_density_diffrn    3.275
_refine_ls_R_factor_all          0.036
_cod_original_formula_sum        'H4 Cu F8 Fe2 O2'
_cod_database_code               1000252
_amcsd_formula_title             CuFe2F8(H2O)2
loop_
_space_group_symop_operation_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Cu1 Cu2+ 4 c 0.25 0.25 0. 1. 0 d
Fe1 Fe3+ 8 f 0.2500(1) 0.0449(1) 0.2526(1) 1. 0 d
F1 F1- 8 f 0.3016(2) 0.2964(2) 0.2680(1) 1. 0 d
F2 F1- 8 f 0.2536(2) 0.0752(2) 0.1065(1) 1. 0 d
F3 F1- 8 f 0.2470(2) 0.0243(3) 0.3977(1) 1. 0 d
F4 F1- 4 e 0. 0.0987(3) 0.25 1. 0 d
F5 F1- 4 e 0. 0.4946(3) 0.25 1. 0 d
O1 O2- 8 f 0.4934(3) 0.2500(3) 0.5014(2) 1. 0 d
H1 H1+ 8 f 0.420(6) 0.170(6) 0.461(3) 1. 0 d
H2 H1+ 8 f 0.073(6) 0.166(6) 0.458(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu2+ 2.000
Fe3+ 3.000
F1- -1.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010087
