data_global _chemical_name_mineral 'Rakovanite' loop_ _publ_author_name 'Duraisamy T' 'Ramanan A' 'Vittal J J' _journal_name_full 'Crystal Engineering' _journal_volume 3 _journal_year 2000 _journal_page_first 237 _journal_page_last 250 _publ_section_title ; Novel self-assembled decavanadate clusters forming 1D molecular chains and 2D molecular arrays: [HMTA-H...H2O][HMTA-CH2OH][H3V10O28{Na(H2O)4}]*4H2O and [Na2(H2O)10] [H3V10O28 {Na(H2O)2}]*3H2O ; _database_code_amcsd 0018393 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'V10 O43 Na3 H30' _cell_length_a 12.0627 _cell_length_b 17.1745 _cell_length_c 18.2094 _cell_angle_alpha 90 _cell_angle_beta 106.340 _cell_angle_gamma 90 _cell_volume 3620.084 _exptl_crystal_density_diffrn 2.379 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv V1 0.06648 -0.12886 0.10308 ? V2 -0.01350 -0.12706 0.24949 ? V3 0.13058 -0.21563 0.39479 ? V4 0.12477 -0.03541 0.39360 ? V5 0.28563 -0.03411 0.10030 ? V6 0.29433 -0.21380 0.10282 ? V7 0.43409 -0.12123 0.24687 ? V8 0.35254 -0.12237 0.39303 ? V9 0.21210 -0.22024 0.24858 ? V10 0.20660 -0.02909 0.24743 ? O1 -0.06860 -0.13099 0.05349 ? O2 -0.14520 -0.12819 0.19663 ? O3 0.10580 -0.28460 0.44779 ? O4 0.09540 0.03230 0.44616 ? O5 0.31100 0.03434 0.04752 ? O6 0.32610 -0.28208 0.05169 ? O7 0.56660 -0.12015 0.29933 ? O8 0.48650 -0.11944 0.44376 ? O9 0.24360 -0.12496 0.18513 ? O10 0.17340 -0.12476 0.31158 ? O11 0.05670 -0.19961 0.18826 ? O12 0.05290 -0.05496 0.18689 ? O13 -0.01100 -0.20522 0.31901 ? O14 -0.01600 -0.04849 0.31758 ? O15 0.10060 -0.12537 0.44118 ? O16 0.29120 -0.20129 0.43570 ? O17 0.17720 -0.27918 0.31403 ? O18 0.28690 -0.04385 0.43422 ? O19 0.16830 0.02974 0.31132 ? O20 0.36620 -0.19488 0.30973 ? O21 0.36190 -0.05028 0.30799 ? O22 0.42830 -0.04405 0.17769 ? O23 0.43380 -0.20077 0.18013 ? O24 0.31780 -0.12430 0.05524 ? O25 0.24060 0.02986 0.18197 ? O26 0.13220 -0.20516 0.06076 ? O27 0.12760 -0.04867 0.06025 ? O28 0.24970 -0.27936 0.18481 ? Na1 0.28209 0.12437 -0.06493 ? O29 0.38630 0.03140 -0.11110 ? O30 0.37420 0.21490 -0.12330 ? Na2 -0.19280 0.13969 0.16890 ? Na3 -0.31026 0.10681 0.32565 ? O31 -0.13800 0.24660 0.09750 ? O32 -0.10700 0.05200 0.10114 ? O33 -0.38300 0.12960 0.07740 ? O34 -0.00590 0.14890 0.25530 ? O35 -0.27710 0.21820 0.24270 ? O36 -0.22950 0.02950 0.24800 ? O37 -0.12000 0.12380 0.40460 ? O38 -0.50400 0.10190 0.25170 ? O39 -0.34140 0.00260 0.40990 ? O40 -0.37860 0.19560 0.40170 ? H1 0.39270 -0.01220 -0.09700 0.07100 H2 0.43990 0.04160 -0.12520 0.07100 H3 0.38510 0.25880 -0.11060 0.07100 H4 0.43030 0.20030 -0.13360 0.07100 H5 -0.12040 0.23210 0.06160 0.07100 H6 -0.09750 0.28330 0.11220 0.07100 H7 -0.07160 0.01720 0.12460 0.07100 H8 -0.11670 0.04220 0.05780 0.07100 H9 -0.37700 0.13480 0.03570 0.07100 H10 -0.43390 0.15740 0.08030 0.07100 H11 0.04980 0.12340 0.26500 0.07100 H12 0.00630 0.18440 0.28300 0.07100 H13 -0.33850 0.23380 0.22870 0.07100 H14 -0.23490 0.24620 0.26930 0.07100 H15 -0.17340 0.00560 0.26450 0.07100 H16 -0.27610 0.00120 0.22210 0.07100 H17 -0.10650 0.12040 0.44950 0.07100 H18 -0.06470 0.11760 0.39260 0.07100 H19 -0.52930 0.13800 0.22730 0.07100 H20 -0.51700 0.06410 0.22800 0.07100 H21 -0.33010 0.01400 0.45220 0.07100 H22 -0.39620 -0.02350 0.39760 0.07100 H23 -0.41240 0.22980 0.37960 0.07100 H24 -0.34420 0.20630 0.44220 0.07100 O41 0.17250 0.12930 0.59240 0.06330 H25 0.21910 0.16440 0.59610 0.07100 H26 0.20830 0.09020 0.59480 0.07100 O42 0.09160 0.15420 0.10950 0.03950 H27 0.15140 0.12840 0.12420 0.07100 H28 0.09430 0.17170 0.06840 0.07100 O43 0.09380 -0.39920 0.10830 0.04570 H29 0.14890 -0.37140 0.12880 0.07100 H30 0.10440 -0.44040 0.13040 0.07100 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 V1 0.01650 0.02390 0.01100 -0.00080 0.00120 -0.00020 V2 0.01300 0.02270 0.01480 -0.00110 0.00290 0.00060 V3 0.02100 0.01900 0.01530 -0.00230 0.00620 0.00280 V4 0.02100 0.01850 0.01570 0.00140 0.00690 -0.00240 V5 0.02300 0.02120 0.01440 -0.00090 0.00610 0.00360 V6 0.02480 0.02120 0.01520 0.00140 0.00640 -0.00300 V7 0.01380 0.01890 0.01340 0.00030 0.00360 0.00030 V8 0.01520 0.01900 0.01050 0.00050 0.00140 -0.00040 V9 0.01610 0.01260 0.01250 -0.00050 0.00270 -0.00010 V10 0.01600 0.01180 0.01230 0.00020 0.00260 0.00090 O1 0.05500 0.07200 0.06800 -0.00400 0.02400 -0.00400 O2 0.04100 0.03800 0.03600 0.00400 0.00540 0.00480 O3 0.04400 0.03700 0.04800 -0.00030 0.00020 0.00350 O4 0.03140 0.02780 0.02430 0.00520 0.01040 -0.00650 O5 0.03460 0.03090 0.02690 -0.00270 0.01170 0.01120 O6 0.04100 0.03200 0.02620 0.00580 0.01010 -0.00910 O7 0.01670 0.02910 0.02380 0.00060 0.00290 -0.00060 O8 0.01750 0.02930 0.01850 0.00050 -0.00060 -0.00040 O9 0.01760 0.01590 0.01200 -0.00080 0.00480 -0.00080 O10 0.01390 0.01650 0.01150 -0.00090 0.00280 0.00070 O11 0.01650 0.01750 0.01300 -0.00340 0.00220 -0.00090 O12 0.01420 0.01790 0.01400 0.00100 0.00260 0.00050 O13 0.01850 0.02210 0.01780 -0.00330 0.00580 0.00200 O14 0.01530 0.02280 0.02050 0.00220 0.00540 -0.00150 O15 0.01930 0.02540 0.01640 -0.00010 0.00730 0.00020 O16 0.02080 0.01850 0.01150 0.00090 0.00180 0.00230 O17 0.02080 0.01730 0.01700 -0.00160 0.00380 0.00130 O18 0.01960 0.01890 0.01600 -0.00090 0.00280 -0.00260 O19 0.02070 0.01500 0.01840 0.00130 0.00570 -0.00160 O20 0.01610 0.01450 0.01290 0.00020 0.00160 0.00050 O21 0.01390 0.01440 0.01350 -0.00210 0.00380 -0.00050 O22 0.01710 0.02010 0.01810 -0.00120 0.00680 0.00090 O23 0.01970 0.02110 0.01760 0.00350 0.00570 -0.00130 O24 0.02480 0.02710 0.01590 0.00040 0.00870 0.00070 O25 0.02060 0.01690 0.01870 -0.00080 0.00530 0.00260 O26 0.02380 0.02410 0.01420 -0.00020 0.00320 -0.00410 O27 0.02030 0.02490 0.01260 0.00050 0.00220 0.00430 O28 0.02180 0.01770 0.01750 -0.00050 0.00550 -0.00150 Na1 0.03220 0.05480 0.02750 0.00300 0.01120 0.00520 O29 0.03700 0.04500 0.04900 0.00350 0.02350 0.00770 O30 0.03100 0.04500 0.04200 -0.00110 0.01750 -0.00740 Na2 0.02800 0.03160 0.02860 0.00450 0.00950 -0.00210 Na3 0.02790 0.03700 0.02620 0.00500 0.00720 -0.00290 O31 0.05000 0.03500 0.03300 -0.01340 0.00600 -0.00570 O32 0.04900 0.04000 0.01890 0.01890 0.00400 0.00000 O33 0.03900 0.05700 0.02740 0.01130 0.01530 0.00300 O34 0.03500 0.03100 0.06400 0.00760 -0.01200 -0.01220 O35 0.03000 0.04300 0.04000 0.01440 0.00180 -0.01380 O36 0.03600 0.03400 0.03600 0.00980 0.00680 -0.00480 O37 0.02860 0.05900 0.02840 0.01120 0.00930 0.00000 O38 0.03700 0.02800 0.04600 0.00460 -0.00850 -0.00700 O39 0.05900 0.04900 0.02400 -0.02200 0.00860 -0.00940 O40 0.05400 0.04200 0.02400 0.02140 0.00240 -0.00220