#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002221.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_2002221
loop_
_publ_author_name
'Kipka, R'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ueber Oxocuprate, XVI. Ba9 Cu7 O15 Cl2 mit Cu2+ in neuer Koordination
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (2,1947-32,1977)
;
_journal_page_first              1067
_journal_page_last               1069
_journal_volume                  31
_journal_year                    1976
_chemical_formula_structural     'Ba9 (Cu7 O15 Cl2)'
_chemical_formula_sum            'Ba9 Cl2 Cu7 O15'
_chemical_name_systematic        'Nonabarium dichloro-15-oxoheptacuprate'
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   11.257
_cell_length_b                   11.257
_cell_length_c                   5.853
_cell_volume                     642.3
_refine_ls_R_factor_all          0.1
_cod_database_code               2002221
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,z
x-y,-y,z
-x,y-x,z
-x,-y,z
y,y-x,z
x-y,x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-y,-x,-z
y-x,y,-z
x,x-y,-z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,-z
x-y,-y,-z
-x,y-x,-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
Ba1 Ba2+ 3 f 0.5 0. 0. 1. 0 d
Ba2 Ba2+ 6 m 0.207 0.414 0.5 1. 0 d
Cu1 Cu2+ 1 b 0. 0. 0.5 1. 0 d
Cu2 Cu2+ 6 l 0.131 0.262 0. 1. 0 d
O1 O2- 3 g 0.5 0. 0.5 1. 0 d
O2 O2- 12 n 0.25 0. 0.217 1. 0 d
Cl1 Cl1- 2 c 0.3333 0.6667 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cu2+ 2.000
O2- -2.000
Cl1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054085