#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205610.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_2205610_Fobs loop_ _publ_author_name 'Sch\"affer, Susan J. Cline' 'Berg, Rolf W.' _publ_section_title ; Potassium bis(\m-sulfato-1\kO:2\kO')bis[cis-dioxido-cis-bis(sulfato-\kO)tungstate(VI)] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i49 _journal_page_last i51 _journal_volume 61 _journal_year 2005 _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 90.780 _cell_angle_gamma 90.000 _cell_length_a 9.4362 _cell_length_b 13.9625 _cell_length_c 10.1948 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.8303 _[local]_cod_data_source_file wm6051Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s06a_14 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 434.25 _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 0 387.86 393.40 13.28 o 4 0 0 13817.62 14570.16 162.41 o 6 0 0 66007.59 67308.69 669.27 o 8 0 0 2211.93 2248.59 73.19 o 10 0 0 435.36 498.61 58.61 o 1 1 0 8869.87 9131.59 73.21 o 2 1 0 22608.72 23046.34 261.88 o 3 1 0 99139.11 96024.21 695.41 o 4 1 0 10274.16 10029.45 89.34 o 5 1 0 6753.66 7021.30 71.27 o 6 1 0 68.79 95.78 10.95 o 7 1 0 3107.12 3118.61 51.19 o 8 1 0 2972.96 3101.31 103.15 o 9 1 0 10853.06 10931.51 155.69 o 10 1 0 5134.92 5104.35 101.94 o 11 1 0 2224.31 2404.68 81.08 o 0 2 0 150.01 171.17 9.97 o 1 2 0 48037.09 48052.20 313.03 o 2 2 0 21.58 -6.82 6.82 o 3 2 0 745.80 742.71 18.09 o 4 2 0 119.91 86.67 15.36 o 5 2 0 46025.56 46583.13 387.61 o 6 2 0 580.05 608.52 22.90 o 7 2 0 12291.08 12177.38 130.38 o 8 2 0 3.61 25.08 13.07 o 9 2 0 2832.23 2752.21 68.44 o 10 2 0 4012.43 3960.69 88.72 o 11 2 0 8396.20 8339.09 162.56 o 1 3 0 1531.16 1653.94 19.25 o 2 3 0 55753.07 57095.66 418.31 o 3 3 0 26365.69 25701.05 217.30 o 4 3 0 29332.12 28873.25 246.50 o 5 3 0 11588.30 11269.20 115.48 o 6 3 0 687.33 668.74 39.80 o 7 3 0 13695.09 13713.58 186.15 o 8 3 0 14484.43 14301.57 231.81 o 9 3 0 18722.04 18646.51 226.73 o 10 3 0 6023.41 5956.29 112.06 o 11 3 0 5228.66 5337.26 110.87 o 0 4 0 11201.04 11580.17 210.42 o 1 4 0 11617.95 11553.17 89.22 o 2 4 0 18312.20 18391.14 136.34 o 3 4 0 2598.55 2542.42 30.66 o 4 4 0 69023.49 70659.16 567.42 o 5 4 0 31.64 57.06 7.98 o 6 4 0 49975.84 49191.71 452.94 o 7 4 0 40.05 66.97 13.39 o 8 4 0 18775.37 18561.76 214.59 o 9 4 0 431.81 455.57 36.60 o 10 4 0 9107.38 8881.72 143.28 o 11 4 0 608.28 661.54 43.86 o 1 5 0 9601.28 9317.25 70.92 o 2 5 0 8452.95 8426.30 79.03 o 3 5 0 5543.29 5701.97 68.73 o 4 5 0 1118.48 1108.31 20.31 o 5 5 0 10007.53 9679.42 103.11 o 6 5 0 753.66 715.87 29.92 o 7 5 0 16246.66 15606.73 183.82 o 8 5 0 21916.14 21693.38 243.91 o 9 5 0 9432.74 9087.27 164.03 o 10 5 0 475.88 590.12 41.50 o 0 6 0 19041.96 19536.82 207.61 o 1 6 0 38156.41 38379.94 252.46 o 2 6 0 8.28 45.94 6.04 o 3 6 0 3468.74 3454.59 48.25 o 4 6 0 443.99 437.31 12.91 o 5 6 0 30097.49 29325.94 323.38 o 6 6 0 234.53 203.95 19.40 o 7 6 0 6512.20 6442.92 141.42 o 8 6 0 3.60 28.71 13.08 o 9 6 0 18.76 56.51 17.63 o 10 6 0 3276.06 3179.83 89.52 o 1 7 0 128.15 108.49 8.49 o 2 7 0 42981.18 44283.99 315.20 o 3 7 0 28942.12 29883.89 222.33 o 4 7 0 23784.62 24304.12 199.02 o 5 7 0 2234.12 2114.55 48.62 o 6 7 0 773.45 752.79 32.40 o 7 7 0 59.41 62.83 14.54 o 8 7 0 18280.79 17842.82 215.23 o 9 7 0 6238.72 6076.98 110.14 o 10 7 0 18061.75 17756.52 258.83 o 0 8 0 76363.72 76963.70 750.20 o 1 8 0 542.92 602.09 17.87 o 2 8 0 159.90 176.78 9.87 o 3 8 0 7965.83 8293.18 79.57 o 4 8 0 3631.19 3541.62 46.60 o 5 8 0 748.82 774.67 36.50 o 6 8 0 17587.41 17481.62 201.73 o 7 8 0 9181.76 8956.86 130.37 o 8 8 0 762.85 730.89 38.43 o 9 8 0 286.58 331.33 29.83 o 1 9 0 2234.80 2212.55 34.30 o 2 9 0 18634.79 18923.69 149.52 o 3 9 0 25678.64 25804.15 215.37 o 4 9 0 10623.28 10547.12 116.82 o 5 9 0 2025.04 1971.49 49.48 o 6 9 0 2724.75 2501.45 59.21 o 7 9 0 281.22 321.85 26.97 o 8 9 0 7758.75 7244.94 120.57 o 9 9 0 16318.52 16139.38 217.10 o 0 10 0 6419.19 6269.68 96.44 o 1 10 0 22433.60 22788.93 193.75 o 2 10 0 231.71 228.49 13.95 o 3 10 0 1584.58 1556.09 27.87 o 4 10 0 5.77 22.46 9.89 o 5 10 0 17454.63 17531.78 231.19 o 6 10 0 1134.64 1098.02 40.67 o 7 10 0 42941.13 42612.20 430.73 o 8 10 0 494.75 541.80 35.96 o 9 10 0 25.94 69.47 19.32 o 1 11 0 252.83 307.19 16.25 o 2 11 0 19377.92 19361.50 162.66 o 3 11 0 6627.19 6595.61 78.46 o 4 11 0 26028.76 26309.56 316.52 o 5 11 0 4948.25 4970.41 88.39 o 6 11 0 1118.86 1058.52 41.35 o 7 11 0 2414.84 2418.50 64.28 o 8 11 0 5450.70 5426.58 105.10 o 0 12 0 8632.88 8685.09 179.61 o 1 12 0 1862.48 1858.59 36.18 o 2 12 0 21433.41 21466.72 179.86 o 3 12 0 454.11 450.22 25.43 o 4 12 0 2799.23 2851.62 54.54 o 5 12 0 45.72 78.68 19.72 o 6 12 0 15084.69 15031.38 253.82 o 7 12 0 21.96 32.34 16.93 o 1 13 0 12080.36 12217.86 139.40 o 2 13 0 6321.65 6262.04 99.81 o 3 13 0 7867.53 7941.49 117.65 o 4 13 0 10749.81 10657.51 196.57 o 5 13 0 21421.29 21520.07 329.31 o 6 13 0 24.30 44.10 22.12 o 7 13 0 6990.18 6982.32 166.28 o 0 14 0 87.56 98.95 22.06 o 1 14 0 16125.73 16530.99 196.74 o 2 14 0 7654.86 7531.54 116.27 o 3 14 0 903.93 945.99 40.69 o 4 14 0 3258.70 3304.23 100.85 o 5 14 0 9080.62 8856.78 342.25 o 6 14 0 6020.75 5982.14 151.06 o 1 15 0 1588.03 1521.43 48.82 o 2 15 0 9291.67 9523.67 139.37 o 3 15 0 884.34 911.49 49.75 o 4 15 0 8651.91 8840.59 184.20 o 5 15 0 176.97 222.82 36.15 o 0 16 0 7445.69 7529.76 193.13 o 1 16 0 1106.72 1197.98 46.16 o 2 16 0 2668.91 2836.42 70.65 o 3 16 0 36.73 71.53 22.75 o -11 0 1 178.95 253.71 61.56 o -9 0 1 32119.86 33344.13 1105.15 o -7 0 1 65864.87 66874.97 793.97 o -5 0 1 28017.89 29137.10 305.81 o -3 0 1 77803.23 77279.43 852.79 o -1 0 1 55353.23 53739.46 1163.39 o 1 0 1 2214.21 2191.37 34.95 o 3 0 1 43481.74 42851.95 857.95 o 5 0 1 40799.80 40590.40 416.40 o 7 0 1 10890.62 11220.94 251.48 o 9 0 1 25908.54 27011.81 622.81 o 11 0 1 7914.79 7834.70 221.18 o -11 1 1 1686.82 1783.66 70.15 o -10 1 1 6927.04 6938.69 166.98 o -9 1 1 11222.07 11813.73 212.10 o -8 1 1 584.49 621.41 29.40 o -7 1 1 16731.05 16794.60 177.61 o -6 1 1 16736.77 16835.94 162.65 o -5 1 1 4451.38 4384.37 62.29 o -4 1 1 55605.20 55294.91 444.94 o -3 1 1 16507.98 16982.19 146.52 o -2 1 1 299.00 308.87 8.71 o -1 1 1 14658.98 14947.34 114.92 o 0 1 1 29290.03 30133.56 203.13 o 1 1 1 40164.86 40913.73 381.19 o 2 1 1 11407.08 11703.38 96.06 o 3 1 1 1131.49 1280.01 21.27 o 4 1 1 960.92 970.22 21.95 o 5 1 1 1554.48 1559.64 26.43 o 6 1 1 6417.32 6321.37 67.04 o 7 1 1 29200.25 29410.19 251.30 o 8 1 1 20264.40 20493.54 213.05 o 9 1 1 580.43 667.11 33.49 o 10 1 1 512.52 576.90 38.37 o 11 1 1 1140.28 1233.24 62.77 o -11 2 1 294.51 310.61 35.75 o -10 2 1 9066.51 9024.57 170.96 o -9 2 1 1051.91 1071.88 43.25 o -8 2 1 8507.54 8589.20 121.16 o -7 2 1 71.41 119.53 13.81 o -6 2 1 17273.41 17469.05 168.52 o -5 2 1 109.35 102.35 12.23 o -4 2 1 22871.79 23458.98 203.11 o -3 2 1 2712.55 2583.78 39.12 o -2 2 1 59711.48 60025.31 469.58 o -1 2 1 536.16 519.39 11.41 o 0 2 1 12615.95 13058.28 101.99 o 1 2 1 2781.24 2818.07 27.40 o 2 2 1 4485.00 4446.11 49.72 o 3 2 1 22354.21 21823.28 189.48 o 4 2 1 9240.81 8187.39 88.02 o 5 2 1 743.46 668.77 24.46 o 6 2 1 156.64 235.27 16.83 o 7 2 1 6272.59 6213.54 95.08 o 8 2 1 1601.57 1628.96 43.97 o 9 2 1 1919.34 1901.39 57.01 o 10 2 1 32132.33 33320.80 379.55 o 11 2 1 1491.62 1437.29 57.30 o -11 3 1 11472.48 11448.52 234.06 o -10 3 1 13779.34 13614.92 187.57 o -9 3 1 1737.75 1798.36 54.31 o -8 3 1 12601.66 12193.86 155.20 o -7 3 1 1225.67 1185.48 32.66 o -6 3 1 16742.65 16788.46 232.53 o -5 3 1 65477.91 66922.96 664.11 o -4 3 1 40280.61 41405.27 312.30 o -3 3 1 9867.30 9956.46 93.95 o -2 3 1 55.73 102.38 12.90 o -1 3 1 635.81 633.56 11.53 o 0 3 1 25758.05 26958.72 179.99 o 1 3 1 34658.01 35232.01 244.42 o 2 3 1 103402.82 99778.72 1122.94 o 3 3 1 10241.79 10669.47 103.90 o 4 3 1 300.44 310.39 14.61 o 5 3 1 9748.39 9705.59 105.27 o 6 3 1 17863.14 17607.66 173.36 o 7 3 1 10998.11 10729.05 123.57 o 8 3 1 9557.87 9293.78 127.46 o 9 3 1 4128.83 4072.29 85.92 o 10 3 1 3723.55 3686.23 103.88 o 11 3 1 6923.32 6906.48 128.91 o -11 4 1 120.88 236.39 48.87 o -10 4 1 237.45 211.97 25.67 o -9 4 1 10057.29 9931.76 161.75 o -8 4 1 11960.31 12222.43 157.16 o -7 4 1 33693.05 33674.79 334.58 o -6 4 1 2243.44 2145.91 53.87 o -5 4 1 14150.58 14234.52 155.89 o -4 4 1 1101.74 986.44 22.26 o -3 4 1 29137.07 30275.05 251.70 o -2 4 1 1683.53 1583.36 24.82 o -1 4 1 188576.08 167344.70 2326.46 o 0 4 1 89.54 109.28 9.40 o 1 4 1 837.64 830.64 25.65 o 2 4 1 386.80 364.51 11.10 o 3 4 1 14395.17 13943.87 118.12 o 4 4 1 3660.75 3815.06 52.73 o 5 4 1 62277.59 61842.43 508.56 o 6 4 1 2369.93 2196.15 60.81 o 7 4 1 5820.76 5753.73 80.89 o 8 4 1 351.81 380.47 27.83 o 9 4 1 8054.91 8062.06 129.63 o 10 4 1 150.70 210.64 25.68 o -10 5 1 11459.72 11690.54 190.53 o -9 5 1 815.89 801.92 39.11 o -8 5 1 2038.23 2011.88 54.41 o -7 5 1 5045.75 4795.12 96.22 o -6 5 1 4387.16 4357.05 73.23 o -5 5 1 13656.23 13386.31 150.70 o -4 5 1 11829.76 11739.16 123.80 o -3 5 1 540.18 635.72 18.38 o -2 5 1 1516.15 1511.57 22.30 o -1 5 1 2691.90 2489.87 27.58 o 0 5 1 8373.14 8470.34 70.82 o 1 5 1 45105.68 45705.07 317.81 o 2 5 1 20628.22 19691.46 148.50 o 3 5 1 9124.87 9571.74 91.52 o 4 5 1 3704.46 3536.47 50.39 o 5 5 1 6461.91 6457.59 79.49 o 6 5 1 10771.91 10546.86 129.76 o 7 5 1 19366.95 18934.38 215.05 o 8 5 1 6816.46 6546.59 171.18 o 9 5 1 418.65 529.91 40.01 o 10 5 1 217.02 248.05 35.22 o -10 6 1 7012.96 6793.47 170.00 o -9 6 1 1371.44 1309.17 46.93 o -8 6 1 27675.47 27201.40 291.99 o -7 6 1 356.48 382.32 26.05 o -6 6 1 8116.37 7819.02 108.96 o -5 6 1 136.43 158.92 13.03 o -4 6 1 9912.19 9848.58 103.14 o -3 6 1 2745.56 2704.85 41.38 o -2 6 1 39862.80 39710.31 282.39 o -1 6 1 243.24 179.03 8.76 o 0 6 1 2076.55 1916.07 26.96 o 1 6 1 4428.51 5156.49 46.36 o 2 6 1 43395.63 43693.14 309.18 o 3 6 1 5746.63 5753.50 61.55 o 4 6 1 74383.10 73479.65 574.03 o 5 6 1 22.41 68.57 9.28 o 6 6 1 31512.68 30631.63 350.98 o 7 6 1 591.62 571.71 31.62 o 8 6 1 516.87 630.52 35.39 o 9 6 1 16.00 51.04 16.11 o 10 6 1 10066.55 10001.63 178.29 o -10 7 1 1551.95 1505.82 62.33 o -9 7 1 4801.78 4775.45 95.16 o -8 7 1 302.74 310.98 26.39 o -7 7 1 3029.38 3035.33 65.37 o -6 7 1 4807.04 4746.22 80.52 o -5 7 1 21027.64 20333.96 285.08 o -4 7 1 15820.08 15469.35 185.19 o -3 7 1 12113.66 12289.55 114.10 o -2 7 1 7129.83 7156.80 63.43 o -1 7 1 27188.46 27739.49 205.92 o 0 7 1 5454.58 5395.61 54.61 o 1 7 1 53144.07 53549.77 368.21 o 2 7 1 32407.92 33197.80 242.87 o 3 7 1 16173.78 15745.74 137.50 o 4 7 1 57.53 118.76 11.74 o 5 7 1 7569.47 7299.02 88.72 o 6 7 1 1723.01 1780.75 48.13 o 7 7 1 22918.97 22125.83 247.70 o 8 7 1 14120.76 13769.54 226.25 o 9 7 1 16547.28 16203.97 210.40 o 10 7 1 238.59 262.67 33.29 o -9 8 1 5930.14 5980.05 109.53 o -8 8 1 300.20 345.63 28.14 o -7 8 1 12324.98 11865.33 155.95 o -6 8 1 47.58 53.88 13.10 o -5 8 1 4.28 44.41 11.60 o -4 8 1 12785.48 12846.37 131.69 o -3 8 1 40582.19 40939.92 297.61 o -2 8 1 209.90 223.52 13.11 o -1 8 1 24016.14 24346.95 186.28 o 0 8 1 11589.04 11849.49 101.86 o 1 8 1 2745.37 2764.06 37.63 o 2 8 1 5316.27 5432.96 57.15 o 3 8 1 30405.51 30853.16 232.25 o 4 8 1 677.34 680.76 19.65 o 5 8 1 23384.35 22413.61 478.25 o 6 8 1 3195.08 3033.75 65.85 o 7 8 1 366.58 410.99 28.59 o 8 8 1 701.34 751.26 38.99 o 9 8 1 20863.48 20730.07 253.77 o -9 9 1 4013.93 3885.90 87.21 o -8 9 1 1312.32 1236.52 45.45 o -7 9 1 6317.46 5934.96 100.82 o -6 9 1 15381.62 15355.75 184.29 o -5 9 1 8149.72 8254.51 114.75 o -4 9 1 2830.40 2787.32 68.93 o -3 9 1 12109.91 11967.86 107.14 o -2 9 1 50.23 86.48 8.80 o -1 9 1 698.08 687.88 19.49 o 0 9 1 45348.09 45698.58 329.52 o 1 9 1 9452.83 9574.16 89.44 o 2 9 1 588.18 647.87 28.57 o 3 9 1 5748.94 5862.81 72.83 o 4 9 1 2120.93 2126.92 52.71 o 5 9 1 1015.75 985.29 36.62 o 6 9 1 10471.74 10406.58 143.52 o 7 9 1 10087.75 9857.68 142.78 o 8 9 1 11765.90 11454.13 228.09 o 9 9 1 38.08 77.13 18.70 o -9 10 1 265.10 294.18 29.76 o -8 10 1 19331.41 19016.72 232.74 o -7 10 1 251.21 321.53 27.05 o -6 10 1 3554.36 3554.08 81.91 o -5 10 1 2517.13 2426.22 56.05 o -4 10 1 13209.67 13230.82 127.68 o -3 10 1 13919.72 13811.39 122.54 o -2 10 1 61288.96 62301.30 443.87 o -1 10 1 519.98 626.69 20.42 o 0 10 1 20773.68 20795.53 223.08 o 1 10 1 12.06 23.67 7.41 o 2 10 1 668.45 750.09 29.22 o 3 10 1 3843.13 3879.26 50.28 o 4 10 1 23890.98 24233.15 228.40 o 5 10 1 3201.00 2990.31 65.17 o 6 10 1 2913.75 2904.85 71.50 o 7 10 1 1869.91 1843.38 55.65 o 8 10 1 6577.70 6508.57 116.66 o 9 10 1 378.48 432.20 35.15 o -8 11 1 712.90 736.82 46.13 o -7 11 1 1897.67 1932.62 63.42 o -6 11 1 2814.78 2776.32 72.80 o -5 11 1 24442.84 24541.71 300.34 o -4 11 1 407.83 426.30 20.34 o -3 11 1 9035.60 9018.20 111.74 o -2 11 1 4968.82 4828.37 65.23 o -1 11 1 8594.75 8662.43 88.61 o 0 11 1 702.14 732.46 22.24 o 1 11 1 20983.62 21170.94 174.29 o 2 11 1 631.84 678.34 21.84 o 3 11 1 8672.93 8640.73 88.05 o 4 11 1 1108.99 1134.92 56.74 o 5 11 1 5205.62 5114.29 90.60 o 6 11 1 7676.06 7546.91 191.06 o 7 11 1 13023.88 12943.40 240.86 o 8 11 1 75.95 132.13 21.21 o -7 12 1 15818.96 15616.40 224.85 o -6 12 1 186.23 219.08 37.76 o -5 12 1 1081.79 1063.57 37.52 o -4 12 1 672.22 702.49 30.52 o -3 12 1 5526.71 5645.74 87.37 o -2 12 1 538.71 571.96 25.98 o -1 12 1 3350.59 3443.06 56.65 o 0 12 1 562.55 609.27 24.63 o 1 12 1 1464.25 1492.27 35.84 o 2 12 1 254.75 293.61 19.23 o 3 12 1 43275.85 43553.38 419.07 o 4 12 1 838.87 773.60 43.53 o 5 12 1 8265.94 8339.82 148.94 o 6 12 1 1003.79 1048.47 60.80 o 7 12 1 1197.81 1168.92 61.62 o -7 13 1 1000.01 954.53 47.69 o -6 13 1 11859.14 11962.88 159.31 o -5 13 1 5104.83 4919.43 87.14 o -4 13 1 10167.94 10209.49 135.17 o -3 13 1 1764.05 1897.88 46.33 o -2 13 1 193.47 237.02 19.86 o -1 13 1 521.84 542.81 24.80 o 0 13 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