#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $ #$Revision: 120072 $ #$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 _chemical_name_systematic 'Tetracopper(I) pentamolybdate(VI)' _chemical_formula_structural 'Cu4 (Mo5 O17)' _chemical_formula_sum 'Cu4 Mo5 O17' _publ_section_title ; Zur Kenntnis eines neuen Kupfermolybdats: Cu4 Mo5 O17 ; loop_ _publ_author_name 'Koop, M' 'Mueller-Buschbaum, Hk' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_volume 530 _journal_year 1985 _journal_page_first 7 _journal_page_last 15 _cell_length_a 6.782(2) _cell_length_b 9.573(3) _cell_length_c 10.948(3) _cell_angle_alpha 107.03(4) _cell_angle_beta 88.40(9) _cell_angle_gamma 111.02(4) _cell_volume 632.0 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Cu1+ 1.000 Mo6+ 6.000 O2- -2.000 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_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cu1 0.0172(7) 0.0273(8) 0.0186(8) 0.0233(8) 0.0067(6) 0.0592(13) Cu2 0.0168(6) 0.0155(7) 0.0083(6) 0.0188(7) 0.0013(5) 0.0364(9) Cu3 0.0263(7) 0.0039(5) -0.0013(5) 0.0154(6) 0.0002(5) 0.0150(6) Cu4 0.0190(7) 0.0146(7) 0.0152(6) 0.0210(7) 0.0065(6) 0.0368(9) Mo1 0.0084(3) 0.0027(2) 0.0003(2) 0.0066(3) 0.0017(2) 0.0058(3) Mo2 0.0077(3) 0.0023(2) .0000(2) 0.0062(3) 0.0013(2) 0.0062(3) Mo3 0.0073(3) 0.0022(2) -0.0004(2) 0.0068(3) 0.0015(2) 0.0069(3) Mo4 0.0102(3) 0.0025(2) 0.0011(2) 0.0077(3) 0.0036(2) 0.0060(3) Mo5 0.0075(3) 0.0023(2) -0.0006(2) 0.0057(3) 0.0007(2) 0.0052(3) _refine_ls_R_factor_all 0.064 _cod_database_code 2002347 _journal_paper_doi 10.1002/zaac.19855301102