#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/41/2224197.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2224197_Fobs loop_ _publ_author_name 'St\%ahl, Kenny' 'Berg, Rolf W.' _publ_section_title ; Octarubidium di-\m-sulfato-\k^4^O:O'-bis[cis-dioxido-cis-disulfatotungstate(VI)] ; _journal_coeditor_code FI2090 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i88 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.472 _cell_angle_gamma 90.000 _cell_length_a 9.6405 _cell_length_b 13.9890 _cell_length_c 10.7692 _exptl_crystal_F_000 1528.00 _reflns_d_resolution_high 0.7568 _[local]_cod_data_source_file fi2090Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rb4wt in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 515.92 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 11217.38 11113.13 586.56 o 4 0 0 52158.11 53981.97 1311.04 o 6 0 0 110368.71 116154.16 3357.58 o 8 0 0 25974.06 25559.48 1402.53 o 10 0 0 2443.19 2523.97 168.10 o 12 0 0 14808.84 14965.48 602.47 o 1 1 0 7059.55 7357.72 120.97 o 2 1 0 6089.13 6333.28 113.65 o 3 1 0 199696.27 189915.22 4536.05 o 4 1 0 475.11 616.68 25.23 o 5 1 0 21288.42 21819.41 437.35 o 6 1 0 11472.44 11373.77 212.39 o 7 1 0 11090.72 11066.17 249.81 o 8 1 0 23615.85 23500.52 592.43 o 9 1 0 30690.98 31072.65 884.02 o 10 1 0 12324.54 12588.78 411.36 o 11 1 0 10021.08 10053.12 303.32 o 12 1 0 7.25 -7.94 57.16 o 0 2 0 1384.78 1410.55 33.87 o 1 2 0 27666.56 25967.87 1260.01 o 2 2 0 11281.34 11488.59 203.71 o 3 2 0 44.88 115.77 14.13 o 4 2 0 1324.42 1267.83 34.07 o 5 2 0 51922.94 50254.36 1377.41 o 6 2 0 11344.80 10693.42 332.34 o 7 2 0 6484.84 6181.82 128.57 o 8 2 0 7.10 70.11 29.26 o 9 2 0 3031.50 3084.70 117.54 o 10 2 0 10172.40 10520.84 282.10 o 11 2 0 16416.13 16994.49 469.92 o 12 2 0 6830.39 6729.42 229.46 o 1 3 0 503.49 523.34 25.47 o 2 3 0 115922.13 115805.04 1967.03 o 3 3 0 9819.48 9819.45 176.00 o 4 3 0 61560.14 62463.73 1068.32 o 5 3 0 28681.98 28491.25 498.51 o 6 3 0 18216.13 18001.54 349.41 o 7 3 0 17102.30 16781.79 535.71 o 8 3 0 4638.20 4654.09 124.12 o 9 3 0 10.22 36.48 43.89 o 10 3 0 7703.71 7939.78 228.08 o 11 3 0 6125.38 6067.89 208.73 o 12 3 0 5.07 -48.27 59.62 o 0 4 0 11996.33 12060.85 268.99 o 1 4 0 61224.57 62260.07 1228.12 o 2 4 0 4552.21 4156.77 225.68 o 3 4 0 5930.29 6083.34 113.28 o 4 4 0 124867.67 129189.32 2197.07 o 5 4 0 671.07 648.20 30.78 o 6 4 0 13729.71 12885.24 255.35 o 7 4 0 5092.44 5012.74 117.87 o 8 4 0 9977.58 9958.83 232.19 o 9 4 0 6133.15 6065.58 198.80 o 10 4 0 16525.86 16423.47 405.29 o 11 4 0 606.60 659.41 71.45 o 12 4 0 6226.21 6226.52 220.17 o 1 5 0 11597.28 11451.14 234.02 o 2 5 0 14937.25 15351.53 285.71 o 3 5 0 12092.91 12020.21 230.53 o 4 5 0 1606.14 1678.27 42.67 o 5 5 0 778.93 824.45 34.16 o 6 5 0 6021.00 6226.32 126.97 o 7 5 0 57085.09 57898.05 1069.14 o 8 5 0 8062.80 8060.70 313.50 o 9 5 0 6972.93 7174.07 250.10 o 10 5 0 1425.50 1487.36 86.38 o 11 5 0 1675.07 1699.69 103.60 o 12 5 0 2534.20 2462.61 128.31 o 0 6 0 38286.74 40127.50 881.88 o 1 6 0 80413.73 78613.53 1555.43 o 2 6 0 3170.93 2949.47 91.59 o 3 6 0 15254.97 15334.06 271.01 o 4 6 0 7648.31 7811.13 147.07 o 5 6 0 22355.65 23361.28 413.45 o 6 6 0 8531.17 8858.48 171.46 o 7 6 0 11986.43 12418.40 264.38 o 8 6 0 3079.52 3001.27 109.14 o 9 6 0 58.27 114.67 46.29 o 10 6 0 16416.25 17049.41 536.04 o 11 6 0 5695.75 6072.53 257.54 o 12 6 0 238.12 344.05 86.05 o 1 7 0 5051.35 5424.40 127.28 o 2 7 0 32527.13 32567.69 652.48 o 3 7 0 41883.34 43476.49 747.81 o 5 7 0 343.36 396.19 23.88 o 6 7 0 484.68 603.52 31.65 o 7 7 0 1237.16 1197.25 75.70 o 8 7 0 15087.78 15405.21 340.58 o 9 7 0 20638.37 20401.21 623.04 o 10 7 0 20853.62 22320.32 1143.88 o 11 7 0 3157.45 3157.54 157.26 o 0 8 0 147443.17 141914.47 4831.53 o 1 8 0 2862.92 2769.03 125.67 o 2 8 0 2510.29 2275.24 69.95 o 3 8 0 23918.21 24241.36 454.77 o 4 8 0 170.05 204.41 18.57 o 5 8 0 662.40 736.37 31.37 o 6 8 0 17618.17 18462.04 336.76 o 7 8 0 21804.15 23144.10 450.12 o 8 8 0 295.56 299.17 45.26 o 9 8 0 7321.99 7326.30 418.04 o 10 8 0 1204.79 1209.06 117.41 o 11 8 0 495.20 574.50 82.36 o 1 9 0 1007.72 960.92 33.84 o 2 9 0 37699.59 36032.47 746.04 o 3 9 0 102126.26 99045.91 2133.72 o 4 9 0 19683.05 20714.17 397.90 o 5 9 0 6771.83 7255.15 232.03 o 6 9 0 14162.62 15011.44 326.55 o 7 9 0 4662.40 4725.34 129.62 o 8 9 0 3361.20 3385.10 120.16 o 9 9 0 17545.88 18508.18 948.43 o 10 9 0 9449.05 9681.42 496.97 o 11 9 0 490.89 410.80 102.71 o 0 10 0 51918.00 47541.75 2281.71 o 1 10 0 40225.23 38558.91 672.98 o 2 10 0 18931.96 17653.52 436.73 o 3 10 0 5562.25 5530.48 133.62 o 4 10 0 739.57 841.12 47.18 o 5 10 0 19377.98 20811.77 437.18 o 6 10 0 23549.25 24901.92 1292.68 o 7 10 0 60263.96 65697.66 1329.10 o 8 10 0 7245.64 7633.90 236.24 o 9 10 0 8281.78 8780.88 624.21 o 10 10 0 6772.08 6736.35 250.47 o 1 11 0 140.89 156.29 25.09 o 2 11 0 30263.82 28993.38 592.32 o 3 11 0 3345.63 3170.81 90.77 o 4 11 0 15257.81 15982.98 318.74 o 5 11 0 912.19 925.27 46.62 o 6 11 0 66.61 127.63 32.63 o 7 11 0 3093.55 3194.52 116.91 o 8 11 0 9323.80 9668.80 259.37 o 9 11 0 4104.08 4424.31 174.96 o 10 11 0 17268.27 17450.29 706.71 o 0 12 0 10254.57 9290.04 502.82 o 1 12 0 21151.96 19500.99 524.13 o 2 12 0 18097.67 17274.09 372.00 o 3 12 0 1490.48 1482.21 62.50 o 4 12 0 14453.45 14589.72 324.51 o 5 12 0 392.43 456.70 37.39 o 6 12 0 5086.11 5426.31 157.15 o 7 12 0 125.83 222.18 41.05 o 8 12 0 4614.87 4843.83 184.49 o 9 12 0 536.62 482.44 78.54 o 1 13 0 32703.62 30232.94 808.91 o 2 13 0 2431.24 2242.99 79.13 o 3 13 0 5518.09 5296.49 139.94 o 4 13 0 328.82 363.04 41.17 o 5 13 0 17448.90 18716.26 446.88 o 6 13 0 3859.21 4011.83 151.70 o 7 13 0 11969.72 12946.59 546.17 o 8 13 0 494.08 612.55 104.75 o 9 13 0 23576.66 25074.45 805.44 o 0 14 0 776.54 787.52 100.70 o 1 14 0 2142.53 1992.13 75.98 o 2 14 0 2432.83 2314.86 82.54 o 3 14 0 1120.89 1107.76 58.64 o 4 14 0 12272.97 12292.72 307.80 o 5 14 0 1259.53 1320.80 73.66 o 6 14 0 6391.83 7000.26 278.72 o 7 14 0 13.17 16.64 52.71 o 8 14 0 6006.03 6668.08 260.09 o 1 15 0 1.63 34.31 33.58 o 2 15 0 2113.31 1995.03 92.04 o 3 15 0 892.24 922.40 57.51 o 4 15 0 9731.85 10093.90 264.58 o 5 15 0 1027.91 1081.51 71.92 o 6 15 0 3903.31 4576.83 265.52 o 7 15 0 4.44 61.29 59.72 o 0 16 0 12149.13 11071.16 375.56 o 1 16 0 141.48 203.35 41.77 o 2 16 0 4900.19 4619.52 136.98 o 3 16 0 2652.45 2594.81 104.22 o 4 16 0 5223.96 5032.57 159.21 o 5 16 0 6412.01 6875.14 205.06 o 6 16 0 22398.93 25034.49 854.86 o 1 17 0 2232.48 2129.90 89.09 o 2 17 0 122.77 142.90 44.82 o 3 17 0 20964.38 21239.86 510.80 o 4 17 0 84.48 74.39 48.87 o 5 17 0 7157.42 7721.06 528.85 o 0 18 0 15293.81 15067.03 492.88 o 1 18 0 5678.89 5528.55 162.11 o 2 18 0 270.04 309.10 56.57 o -11 0 1 6750.89 6782.23 319.26 o -9 0 1 8733.00 8329.94 722.33 o -7 0 1 21705.25 22509.22 573.56 o -5 0 1 38237.19 38321.54 1210.28 o -3 0 1 49851.20 51333.15 1248.11 o -1 0 1 888.66 1006.64 29.13 o 1 0 1 37398.77 37689.82 823.77 o 3 0 1 57636.46 54958.35 1836.55 o 7 0 1 77613.12 78235.35 2428.85 o 9 0 1 44700.88 44981.75 2332.11 o 11 0 1 717.53 591.85 100.20 o -12 1 1 2601.02 2655.96 133.30 o -11 1 1 16677.73 17377.04 479.20 o -10 1 1 1010.64 1015.07 80.28 o -9 1 1 7211.66 7611.81 215.02 o -8 1 1 8751.99 8579.51 245.95 o -7 1 1 14140.45 14617.94 298.59 o -6 1 1 3572.96 3659.91 132.18 o -5 1 1 808.59 929.49 34.31 o -4 1 1 9533.67 9659.33 202.09 o -3 1 1 260.32 229.41 14.44 o -2 1 1 5340.47 5161.75 240.16 o -1 1 1 27710.96 28408.25 885.46 o 0 1 1 20799.21 19648.27 922.43 o 1 1 1 14775.18 15389.22 253.45 o 2 1 1 2993.29 3109.23 54.44 o 3 1 1 28624.06 28433.61 620.98 o 4 1 1 18393.77 17003.70 381.05 o 5 1 1 1661.91 1585.96 46.85 o 6 1 1 17419.88 17427.56 359.07 o 7 1 1 18468.02 17550.22 639.07 o 8 1 1 12789.27 12902.03 311.88 o 9 1 1 2628.38 2683.86 154.31 o 10 1 1 7474.06 7816.25 241.08 o 11 1 1 468.85 425.98 65.89 o 12 1 1 31619.15 32250.57 839.61 o -12 2 1 3543.44 3668.74 157.37 o -11 2 1 207.89 356.61 105.45 o -10 2 1 22940.60 23932.21 632.71 o -9 2 1 4063.18 4293.28 152.88 o -8 2 1 10193.81 10200.51 202.92 o -7 2 1 20677.91 21807.67 394.94 o -6 2 1 132.56 177.90 22.15 o -5 2 1 21483.77 20637.69 529.08 o -4 2 1 7139.99 6400.04 256.62 o -3 2 1 68582.83 69440.50 1272.08 o -2 2 1 3399.95 3508.14 73.75 o -1 2 1 720.12 798.49 18.99 o 0 2 1 8552.80 8853.78 145.12 o 1 2 1 7.34 10.20 14.18 o 2 2 1 47275.64 48730.26 889.56 o 3 2 1 642.36 568.74 23.50 o 4 2 1 22620.80 22551.78 393.44 o 5 2 1 9290.27 9099.42 173.44 o 6 2 1 16862.85 16774.58 322.79 o 7 2 1 7964.71 7519.41 160.25 o 8 2 1 8318.63 8071.55 234.04 o 9 2 1 1616.97 1410.48 68.82 o 10 2 1 3492.97 3414.04 127.36 o 11 2 1 13982.65 14611.21 375.10 o 12 2 1 5112.29 4939.31 186.47 o -12 3 1 534.25 601.59 77.25 o -11 3 1 1287.67 1235.00 90.37 o -10 3 1 32781.32 34409.50 883.28 o -9 3 1 25669.17 26729.11 733.58 o -8 3 1 27848.99 28458.56 550.36 o -7 3 1 19658.45 19434.24 354.64 o -6 3 1 33047.50 29529.99 1526.63 o -5 3 1 15710.46 16100.29 311.37 o -4 3 1 3025.91 3264.87 70.55 o -3 3 1 24576.89 26135.13 454.78 o -2 3 1 155199.80 136557.58 4577.16 o -1 3 1 33921.99 34523.68 591.64 o 0 3 1 44735.48 45740.12 778.05 o 1 3 1 13225.03 12886.66 453.49 o 3 3 1 13406.38 13921.09 243.86 o 4 3 1 46300.95 47402.64 813.28 o 5 3 1 48300.50 47756.14 877.95 o 6 3 1 37608.11 38102.04 708.22 o 7 3 1 201.89 303.39 30.56 o 8 3 1 38341.48 35440.82 932.59 o 9 3 1 6349.77 5826.99 218.94 o 10 3 1 11169.16 10216.04 590.15 o 11 3 1 32061.27 34764.97 1178.78 o 12 3 1 2361.63 2466.45 151.23 o -12 4 1 604.22 463.31 77.06 o -11 4 1 20661.59 20366.86 552.27 o -10 4 1 166.95 180.06 54.67 o -9 4 1 26618.52 29332.06 837.43 o -8 4 1 1219.31 1177.80 57.48 o -7 4 1 205.34 278.53 27.68 o -6 4 1 30468.62 30960.62 626.27 o -5 4 1 38059.50 40223.39 698.99 o -4 4 1 5545.49 6032.10 119.85 o -3 4 1 33043.73 33894.33 629.64 o -2 4 1 5287.00 4705.86 243.05 o -1 4 1 803.00 808.82 24.17 o 0 4 1 2706.66 2715.53 52.65 o 1 4 1 263393.06 223132.66 8135.59 o 3 4 1 113278.63 115590.84 1961.97 o 4 4 1 366.31 411.65 17.66 o 5 4 1 38477.00 37968.60 657.48 o 6 4 1 8692.89 8049.99 194.46 o 7 4 1 10811.96 10453.88 214.23 o 8 4 1 9207.32 8989.72 210.46 o 9 4 1 10355.25 10053.86 306.04 o 10 4 1 6214.09 6168.57 188.65 o 11 4 1 1939.96 1908.11 106.27 o 12 4 1 151.96 93.86 62.36 o -12 5 1 28392.02 29072.49 766.71 o -11 5 1 188.21 112.19 62.38 o -10 5 1 11.97 -1.47 49.57 o -9 5 1 4522.55 4425.95 164.60 o -8 5 1 5372.12 5511.50 181.04 o -7 5 1 32158.30 33307.69 683.10 o -6 5 1 22852.19 23381.63 417.52 o -5 5 1 8463.77 8986.92 171.66 o -4 5 1 4695.52 4830.47 98.29 o -3 5 1 686.80 692.26 26.82 o -2 5 1 37746.39 36459.04 1257.10 o -1 5 1 51852.25 51210.31 935.67 o 0 5 1 12222.35 11923.87 224.73 o 1 5 1 128.14 230.91 22.36 o 2 5 1 6197.83 6006.41 189.63 o 3 5 1 3099.75 3093.84 67.05 o 4 5 1 20493.78 21184.08 371.19 o 5 5 1 10040.02 10207.59 200.76 o 6 5 1 22453.10 22518.20 400.71 o 7 5 1 61.78 105.77 28.40 o 8 5 1 14745.62 14592.73 321.45 o 9 5 1 1328.24 1255.96 73.74 o 10 5 1 2839.23 2833.80 174.75 o 11 5 1 7484.52 8335.35 438.86 o 12 5 1 145.94 94.79 46.45 o -12 6 1 13282.79 13020.15 767.90 o -11 6 1 5439.15 5370.61 196.60 o -10 6 1 19279.39 18892.94 458.23 o -9 6 1 568.88 630.20 62.99 o -8 6 1 3591.25 3437.78 97.62 o -7 6 1 36.30 78.56 26.55 o -6 6 1 35237.84 36889.69 646.73 o -5 6 1 13079.18 14095.65 300.50 o -4 6 1 152774.59 162508.52 2759.02 o -3 6 1 38284.04 38967.49 722.22 o -2 6 1 30992.98 30987.28 575.25 o -1 6 1 17209.57 17325.05 665.07 o 0 6 1 1035.51 925.34 29.69 o 1 6 1 319.35 237.04 13.47 o 3 6 1 402.50 441.77 19.53 o 4 6 1 12007.61 12387.38 223.67 o 5 6 1 4886.86 4878.64 99.16 o 6 6 1 1258.96 1341.50 42.77 o 7 6 1 4065.12 4136.86 93.86 o 8 6 1 64772.86 64475.96 1589.38 o 9 6 1 91.83 80.80 44.59 o 10 6 1 13574.97 13976.27 596.43 o 11 6 1 3684.25 3871.18 166.61 o 12 6 1 228.55 208.50 81.10 o -11 7 1 145.10 177.89 67.93 o -10 7 1 11671.75 11706.60 325.18 o -9 7 1 9593.30 9044.45 244.50 o -8 7 1 3369.76 3379.48 97.18 o -7 7 1 42169.76 45414.70 853.68 o -6 7 1 1277.05 1204.49 48.79 o -5 7 1 603.74 677.65 31.34 o -4 7 1 5.33 37.01 11.19 o -3 7 1 23805.89 23894.15 448.73 o -2 7 1 2086.68 2200.34 56.11 o -1 7 1 146787.95 129622.85 4342.63 o 0 7 1 9797.97 9653.70 383.28 o 1 7 1 12612.43 12747.85 245.38 o 2 7 1 264.52 317.26 27.72 o 3 7 1 11494.04 11698.33 210.86 o 4 7 1 6206.83 6041.83 126.88 o 5 7 1 80069.81 81861.25 1401.66 o 6 7 1 2447.43 2598.25 78.85 o 7 7 1 31595.62 32694.54 579.37 o 8 7 1 4855.77 4814.83 149.49 o 9 7 1 434.77 469.30 56.13 o 10 7 1 170.11 196.41 67.67 o 11 7 1 12809.81 13636.61 875.04 o -11 8 1 6160.94 6662.47 272.92 o -10 8 1 13841.55 14202.82 519.39 o -9 8 1 16397.94 16471.05 627.90 o -8 8 1 289.23 338.50 42.61 o -7 8 1 1871.95 2133.81 71.04 o -6 8 1 1583.93 1671.34 67.76 o -5 8 1 1973.56 2153.95 74.98 o -4 8 1 6697.04 6566.32 138.27 o -3 8 1 13697.60 13858.76 267.77 o -2 8 1 269.74 286.31 17.39 o -1 8 1 3767.31 3990.67 87.43 o 0 8 1 10612.71 10464.57 223.98 o 1 8 1 825.19 914.59 27.18 o 2 8 1 21608.90 21630.41 408.31 o 3 8 1 9276.34 9096.50 182.81 o 4 8 1 15572.88 15578.05 320.50 o 5 8 1 23462.31 23755.22 421.06 o 6 8 1 5847.54 5934.60 123.87 o 7 8 1 10559.26 11316.55 285.13 o 8 8 1 1791.13 1911.10 105.20 o 9 8 1 4380.27 4392.27 171.45 o 10 8 1 70.65 81.18 71.55 o 11 8 1 2906.57 3166.50 169.41 o -11 9 1 2415.14 2363.01 129.09 o -10 9 1 607.06 836.05 87.84 o -9 9 1 578.47 655.72 77.33 o -8 9 1 26012.88 26708.43 618.89 o -7 9 1 33.04 101.73 34.33 o -6 9 1 19814.19 21650.02 458.25 o -5 9 1 2320.68 2557.43 171.61 o -4 9 1 128.94 166.66 22.85 o -3 9 1 23690.63 23405.24 414.35 o -2 9 1 108.65 168.88 19.03 o -1 9 1 673.09 648.43 26.76 o 0 9 1 40193.54 38891.07 724.70 o 1 9 1 5367.52 5168.96 96.01 o 2 9 1 5182.60 5023.62 109.13 o 3 9 1 41385.63 40876.11 818.99 o 4 9 1 718.29 755.16 38.50 o 5 9 1 5206.60 5193.73 164.75 o 6 9 1 9484.19 9820.26 207.16 o 7 9 1 7812.67 7939.26 212.79 o 8 9 1 12713.61 13199.63 331.35 o 9 9 1 3837.63 3893.90 161.32 o 10 9 1 21493.73 21386.03 942.46 o 11 9 1 2594.03 2676.46 176.42 o -10 10 1 5810.29 5501.48 205.26 o -9 10 1 301.76 314.28 68.83 o -8 10 1 7022.78 7299.16 205.21 o -7 10 1 330.40 406.53 43.10 o -6 10 1 6109.51 6654.14 184.89 o -5 10 1 4818.92 4839.79 124.16 o -4 10 1 618.73 686.61 35.22 o -3 10 1 1442.72 1460.71 77.14 o -2 10 1 344.34 393.95 24.09 o -1 10 1 4864.17 4912.26 109.43 o 0 10 1 59138.61 55768.24 1228.91 o 1 10 1 5214.82 4698.14 89.13 o 2 10 1 47119.66 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