#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/60/1536077.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_1536077 loop_ _publ_author_name 'Clemente-Juan, J.M.' 'Guedel, H.U.' 'Coronado, E.' 'Gaita-Arino, A.' 'Gimenez-Saiz, C.' 'Chaboussant, G.' 'Burriel, R.' 'Mutka, H.' _publ_section_title ; Magnetism in polyoxometalates: Anisotropic exchange interactions in the Co moiety of [Co3 W (D2 O)2 (Zn W9 O34)2]12- - A magnetic and inelastic neutron scattering study ; _journal_name_full 'Chemistry - A European Journal' _journal_page_first 5701 _journal_page_last 5708 _journal_volume 8 _journal_year 2002 _chemical_formula_sum 'Co3 D4 H80 Na12 O110 W19 Zn2' _chemical_name_systematic 'Na12 (Co3 W (D2 O)2 (Zn W9 O34)2) (H2 O)40' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 119.047 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.0749 _cell_length_b 17.817 _cell_length_c 24.205 _cell_volume 4929.463 _citation_journal_id_ASTM CEUJED _cod_data_source_file Clemente-Juan_CEUJED_2002_694.cif _cod_data_source_block H80D4Co3Na12O110W19Zn2 _cod_original_formula_sum 'H80 D4 Co3 Na12 O110 W19 Zn2' _cod_database_code 1536077 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y-1/2,z-1/2 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 O5 O-2 0.264 0.2991 0.1035 1 0.0 O38 O-2 -0.5748 0.0348 -0.0705 1 0.0 W5 W+6 -0.11782 0.22096 -0.03898 1 0.0 O12 O-2 0.1755 0.1558 0.2566 1 0.0 O22 O-2 0.495 0.0801 0.1381 1 0.0 O27 O-2 0.3059 0.1393 0.1162 1 0.0 O41 O-2 0.2864 -0.1379 0.2248 1 0.0 O44 O-2 0.1918 -0.1542 0.3992 1 0.0 Na1 Na+1 -0.1575 0.0607 0.3021 1 0.0 O8 O-2 -0.063 0.321 -0.0035 1 0.0 O10 O-2 0.4569 0.2302 0.1184 1 0.0 O31 O-2 -0.1001 0.0474 0.0602 1 0.0 Co1 Co+2 -0.22978 0.03479 -0.03804 1 0.0 O56 O-2 0.462 -0.088 0.371 0.5 0.0 O52 O-2 -0.5211 0.1336 -0.172 1 0.0 O40 O-2 -0.0702 0.0634 0.4105 1 0.0 O30 O-2 0.1095 -0.0171 0.1493 1 0.0 O14 O-2 -0.0138 0.0702 0.1848 1 0.0 O32 O-2 -0.1212 0.1159 -0.0532 1 0.0 O3 O-2 0.1503 0.3118 0.2511 1 0.0 O55 O-2 0.416 -0.053 0.404 0.5 0.0 O36 O-2 -0.3013 0.2521 -0.3291 1 0.0 O9 O-2 0.129 0.3247 -0.0231 1 0.0 O47 O-2 -0.273 0.053 0.1933 1 0.0 O23 O-2 0.5255 0.0134 0.2505 1 0.0 W10 W+6 -0.01212 0.03834 -0.06205 0.5 0.0 O15 O-2 -0.2275 0.133 0.1024 1 0.0 O13 O-2 0.1846 0.0031 0.2802 1 0.0 Na4 Na+1 0.258 -0.1189 0.3214 1 0.0 O42 O-2 -0.0404 0.1558 0.2875 1 0.0 O33 O-2 0.0775 0.1193 -0.0709 1 0.0 W7 W+6 0.39327 0.13367 0.06072 1 0.0 O46 O-2 0.203 -0.0617 0.4974 1 0.0 W6 W+6 0.11352 0.22401 -0.05673 1 0.0 O25 O-2 0.0911 0.1394 0.1378 1 0.0 O54 O-2 -0.4 0.6525 -0.014 1 0.0 Na2 Na+1 -0.174 0.2475 -0.2139 1 0.0 W9 W+6 0.15347 0.058 0.21439 1 0.0 W4 W+6 -0.09103 0.13289 0.10891 1 0.0 O21 O-2 0.4941 0.1449 0.034 1 0.0 O20 O-2 0.2684 0.2003 0.0011 1 0.0 O50 O-2 -0.0703 0.1629 -0.2459 1 0.0 Na5 Na+1 -0.2904 -0.091 0.1818 1 0.0 Zn1 Zn+2 0.13949 0.12853 0.07512 1 0.0 Na3 Na+1 0.1212 0.0487 0.4352 1 0.0 W3 W+6 0.13337 0.24051 0.19805 1 0.0 O37 O-2 -0.3521 -0.2049 0.1056 1 0.0 O4 O-2 0.0826 0.3019 0.1223 1 0.0 Co2 Co+2 -0.01212 0.03834 -0.06205 0.5 0.0 W2 W+6 0.39331 0.24314 0.17127 1 0.0 W1 W+6 0.10771 0.32753 0.05289 1 0.0 O19 O-2 0.1244 0.2485 -0.123 1 0.0 W8 W+6 0.41013 0.05686 0.18585 1 0.0 O17 O-2 -0.2632 0.2471 -0.086 1 0.0 O51 O-2 -0.8718 0.0672 -0.1656 1 0.0 O39 O-2 -0.2617 -0.0548 0.292 1 0.0 O7 O-2 -0.0319 0.2201 0.1668 1 0.0 O28 O-2 0.3152 0.0517 0.0209 1 0.0 O26 O-2 0.0729 0.2123 0.0188 1 0.0 O29 O-2 0.336 -0.018 0.1341 1 0.0 O49 O-2 -0.5511 0.3286 -0.1622 1 0.0 O16 O-2 -0.1204 0.1945 0.0389 1 0.0 O43 O-2 0.001 -0.0269 0.3231 1 0.0 O34 O-2 0.0987 0.0331 0.0335 1 0.0 O11 O-2 0.4729 0.1635 0.226 1 0.0 O35 O-2 -0.3575 0.1056 -0.0323 1 0.0 O53 O-2 0.257 0.082 0.4033 1 0.0 O6 O-2 0.2787 0.2383 0.2025 1 0.0 Na6 Na+1 -0.4551 0.229 -0.0956 1 0.0 O45 O-2 -0.4039 0.2712 0.0062 1 0.0 O1 O-2 0.1162 0.4238 0.06 1 0.0 O2 O-2 0.4754 0.3182 0.216 1 0.0 O18 O-2 -0.0597 0.2378 -0.0966 1 0.0 O24 O-2 0.301 0.0651 0.2169 1 0.0 O48 O-2 -0.2843 0.1608 0.3053 1 0.0