#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/23/2002347.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_2002347
loop_
_publ_author_name
'Koop, M'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Zur Kenntnis eines neuen Kupfermolybdats: Cu4 Mo5 O17
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              7
_journal_page_last               15
_journal_paper_doi               10.1002/zaac.19855301102
_journal_volume                  530
_journal_year                    1985
_chemical_formula_structural     'Cu4 (Mo5 O17)'
_chemical_formula_sum            'Cu4 Mo5 O17'
_chemical_name_systematic        'Tetracopper(I) pentamolybdate(VI)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.03(4)
_cell_angle_beta                 88.40(9)
_cell_angle_gamma                111.02(4)
_cell_formula_units_Z            2
_cell_length_a                   6.782(2)
_cell_length_b                   9.573(3)
_cell_length_c                   10.948(3)
_cell_volume                     632.0
_refine_ls_R_factor_all          0.064
_cod_database_code               2002347
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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 Cu1+ 2 i 0.5443(3) 0.2898(2) 0.0787(2) 1. 0 d
Cu2 Cu1+ 2 i 0.6867(3) 0.9009(2) 0.2949(2) 1. 0 d
Cu3 Cu1+ 2 i 0.3018(3) 0.2224(2) 0.4444(2) 1. 0 d
Cu4 Cu1+ 2 i 0.7732(3) 0.4573(2) 0.3804(2) 1. 0 d
Mo1 Mo6+ 2 i 0.9830(1) 0.2087(1) 0.1995(1) 1. 0 d
Mo2 Mo6+ 2 i 0.2421(1) 0.9605(1) 0.1485(1) 1. 0 d
Mo3 Mo6+ 2 i 0.3499(1) 0.5574(1) 0.3279(1) 1. 0 d
Mo4 Mo6+ 2 i 0.1277(1) 0.8104(1) 0.3877(1) 1. 0 d
Mo5 Mo6+ 2 i 0.8662(1) 0.6230(1) 0.0271(1) 1. 0 d
O1 O2- 2 i 0.920(1) 0.014(1) 0.206(1) 1. 0 d
O2 O2- 2 i 0.883(1) 0.830(1) 0.412(1) 1. 0 d
O3 O2- 2 i 0.291(1) 0.150(1) 0.130(1) 1. 0 d
O4 O2- 2 i 0.947(1) 0.164(1) 0.011(1) 1. 0 d
O5 O2- 2 i 0.274(1) 0.005(1) 0.328(1) 1. 0 d
O6 O2- 2 i 0.735(1) 0.099(1) 0.463(1) 1. 0 d
O7 O2- 2 i 0.755(1) 0.247(1) 0.234(1) 1. 0 d
O8 O2- 2 i 0.458(1) 0.919(1) 0.098(1) 1. 0 d
O9 O2- 2 i 0.163(1) 0.331(1) 0.346(1) 1. 0 d
O10 O2- 2 i 0.642(1) 0.662(1) 0.067(1) 1. 0 d
O11 O2- 2 i 0.161(1) 0.417(1) 0.156(1) 1. 0 d
O12 O2- 2 i 0.810(1) 0.431(1) 0.037(1) 1. 0 d
O13 O2- 2 i 0.404(1) 0.746(1) 0.301(1) 1. 0 d
O14 O2- 2 i 0.557(1) 0.500(1) 0.268(1) 1. 0 d
O15 O2- 2 i 0.054(1) 0.598(1) 0.369(1) 1. 0 d
O16 O2- 2 i 0.052(1) 0.749(1) 0.176(1) 1. 0 d
O17 O2- 2 i 0.413(1) 0.615(1) 0.497(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1.000
Mo6+ 6.000
O2- -2.000
