#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:07:25 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199092 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020804.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_2020804 _cell_angle_alpha 90.000 _cell_angle_beta 106.645 _cell_angle_gamma 90.000 _cell_length_a 12.6710 _cell_length_b 6.6104 _cell_length_c 10.2706 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7281 _cod_data_source_file ku3198Na2_Seo4_Mg_Seo4_10H2Osup2.hkl _cod_data_source_block Na2_Seo4_Mg_Seo4_10H2O _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 157.02 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 6034.53 6256.74 89.96 o 3 0 0 4311.76 4130.85 63.58 o 4 0 0 4336.89 4225.81 52.37 o 5 0 0 540.64 399.76 21.21 o 6 0 0 886.08 947.42 22.04 o 7 0 0 5177.17 5104.58 82.44 o 8 0 0 1885.65 1943.08 25.56 o 9 0 0 6646.86 6786.44 114.61 o 10 0 0 5616.26 5497.63 87.70 o 11 0 0 1734.40 1755.92 27.54 o 12 0 0 1556.87 1591.76 20.51 o 13 0 0 223.15 234.30 10.77 o 14 0 0 1340.46 1351.47 16.80 o 15 0 0 1094.89 1056.86 35.66 o 16 0 0 1653.30 1547.79 52.06 o 1 1 0 189.53 200.40 14.23 o 2 1 0 14.49 26.68 15.06 o 3 1 0 416.85 455.12 16.11 o 4 1 0 1468.43 1635.74 39.17 o 5 1 0 218.55 223.96 13.69 o 6 1 0 5590.52 5874.74 176.30 o 7 1 0 210.24 208.11 13.34 o 8 1 0 1366.13 1332.35 15.45 o 9 1 0 10.43 13.36 9.43 o 10 1 0 1165.57 1164.42 13.29 o 11 1 0 36.90 31.66 8.79 o 12 1 0 103.43 122.22 10.06 o 13 1 0 8.32 6.44 8.93 o 14 1 0 0.56 -0.04 9.12 o 15 1 0 93.18 99.88 8.72 o 16 1 0 154.84 133.76 16.60 o 0 2 0 17733.93 17717.42 320.13 o 1 2 0 19.18 8.30 11.22 o 2 2 0 24654.71 23651.42 521.14 o 3 2 0 1685.29 1392.25 25.69 o 4 2 0 422.40 394.27 11.69 o 5 2 0 574.30 622.64 11.91 o 6 2 0 3326.27 3452.75 125.07 o 7 2 0 7016.97 7190.80 348.22 o 8 2 0 927.37 931.82 58.01 o 9 2 0 2606.99 2571.61 32.23 o 10 2 0 461.88 473.96 14.49 o 11 2 0 2771.23 2839.34 23.08 o 12 2 0 1016.57 1038.33 13.17 o 13 2 0 620.90 659.23 12.19 o 14 2 0 2189.69 2237.23 25.03 o 15 2 0 1312.02 1273.46 41.41 o 16 2 0 626.44 551.57 33.20 o 1 3 0 1253.15 1439.94 26.47 o 2 3 0 310.43 322.55 13.52 o 3 3 0 776.51 736.06 14.40 o 4 3 0 2847.68 2840.44 46.39 o 5 3 0 336.49 352.66 13.49 o 6 3 0 30.44 32.55 10.47 o 7 3 0 98.58 90.36 12.37 o 8 3 0 736.45 789.02 32.64 o 9 3 0 146.25 176.48 19.62 o 10 3 0 18.24 14.16 14.10 o 11 3 0 254.27 250.62 16.91 o 12 3 0 1495.63 1547.88 40.36 o 13 3 0 144.67 162.33 12.69 o 14 3 0 104.89 112.18 16.28 o 15 3 0 6.78 -1.17 8.94 o 0 4 0 20417.58 20412.33 490.68 o 1 4 0 34.84 50.65 12.58 o 2 4 0 2788.19 2824.44 22.47 o 3 4 0 1834.69 1780.80 33.22 o 4 4 0 12102.41 11963.65 147.04 o 5 4 0 4420.05 4340.11 52.66 o 6 4 0 278.89 288.67 11.48 o 7 4 0 4726.55 4773.50 79.08 o 8 4 0 614.50 627.74 10.76 o 9 4 0 1950.31 2024.68 87.71 o 10 4 0 283.10 304.18 13.50 o 11 4 0 1398.29 1422.61 19.62 o 12 4 0 1002.05 979.21 33.27 o 13 4 0 408.26 398.51 26.68 o 14 4 0 1351.38 1367.40 60.56 o 1 5 0 909.30 889.54 18.01 o 2 5 0 2856.65 2791.50 62.54 o 3 5 0 1138.92 1120.98 31.75 o 4 5 0 209.08 194.28 11.49 o 5 5 0 389.12 379.21 12.50 o 6 5 0 1428.12 1385.50 23.44 o 7 5 0 0.94 16.01 8.83 o 8 5 0 327.88 368.06 25.10 o 9 5 0 5.68 12.27 10.93 o 10 5 0 1453.63 1563.99 110.26 o 11 5 0 347.72 332.75 32.34 o 12 5 0 5.17 0.41 14.66 o 13 5 0 36.31 37.60 13.11 o 0 6 0 1224.00 1222.87 32.85 o 1 6 0 607.65 621.72 12.29 o 2 6 0 3071.37 3068.20 54.72 o 3 6 0 1169.27 1178.97 13.50 o 4 6 0 1031.82 1037.08 12.96 o 5 6 0 1082.28 1102.58 20.01 o 6 6 0 958.77 984.08 25.41 o 7 6 0 1870.03 1931.78 66.85 o 8 6 0 143.97 149.89 9.08 o 9 6 0 443.82 497.41 19.07 o 10 6 0 7.12 -2.65 12.14 o 11 6 0 2193.54 2289.23 138.17 o 12 6 0 70.26 28.99 17.14 o 1 7 0 1102.00 1101.54 31.97 o 2 7 0 303.42 280.65 10.82 o 3 7 0 131.81 131.83 10.75 o 4 7 0 343.27 355.25 9.63 o 5 7 0 464.50 460.79 22.07 o 6 7 0 57.43 61.23 10.05 o 7 7 0 640.05 660.10 11.50 o 8 7 0 1116.98 1158.51 18.20 o 9 7 0 117.39 111.85 9.38 o 10 7 0 457.41 434.00 29.11 o 0 8 0 3424.02 3362.76 60.26 o 1 8 0 93.48 106.57 14.32 o 2 8 0 465.78 460.53 10.88 o 3 8 0 599.35 605.83 31.03 o 4 8 0 1854.48 1841.30 36.74 o 5 8 0 554.37 548.81 19.49 o 6 8 0 7.05 -17.72 12.68 o 7 8 0 859.20 825.86 18.30 o 1 9 0 1336.56 1232.75 96.36 o -16 1 1 329.40 310.75 8.38 o -15 1 1 1355.09 1364.32 25.37 o -14 1 1 88.41 110.39 8.02 o -13 1 1 3151.67 3245.49 47.81 o -12 1 1 568.60 591.69 11.05 o -11 1 1 1381.14 1396.12 12.53 o -10 1 1 3276.85 3246.69 21.79 o -9 1 1 3741.46 3652.96 18.63 o -8 1 1 1033.93 1010.88 16.80 o -7 1 1 20.61 46.46 13.79 o -6 1 1 8045.10 7472.86 193.14 o -5 1 1 2347.41 2370.16 70.34 o -4 1 1 13813.93 13319.99 140.16 o -3 1 1 9985.12 9917.88 128.00 o -2 1 1 17182.67 17468.18 361.55 o -1 1 1 5163.66 5340.51 39.84 o 0 1 1 1468.03 1586.83 20.71 o 1 1 1 23839.02 25165.28 84.85 o 2 1 1 2595.43 2747.83 27.19 o 3 1 1 9755.99 9708.11 32.80 o 4 1 1 15.93 42.46 10.47 o 5 1 1 8935.18 8837.19 112.01 o 6 1 1 21.82 25.58 8.57 o 7 1 1 1357.21 1380.31 35.70 o 8 1 1 4510.53 4533.30 38.24 o 9 1 1 187.14 202.67 11.00 o 10 1 1 4268.15 4264.22 25.70 o 11 1 1 295.37 308.93 12.84 o 12 1 1 4207.04 4351.10 84.07 o 13 1 1 3.81 15.63 9.64 o 14 1 1 1143.85 1141.75 35.85 o 15 1 1 529.47 520.47 21.05 o 16 1 1 1251.49 1066.45 54.91 o -16 2 1 12.80 17.97 9.93 o -15 2 1 13.57 1.49 11.67 o -14 2 1 186.64 191.98 11.53 o -13 2 1 91.43 116.59 10.95 o -12 2 1 6.33 3.16 13.90 o -11 2 1 185.66 185.34 12.88 o -10 2 1 70.41 53.90 37.08 o -9 2 1 380.23 366.66 16.60 o -8 2 1 40.94 39.65 16.37 o -7 2 1 10.72 25.32 15.48 o -6 2 1 216.14 237.75 13.01 o -5 2 1 1970.79 2104.76 47.35 o -4 2 1 19.31 20.08 12.49 o -3 2 1 3999.87 4042.83 69.26 o -2 2 1 160.72 137.61 10.46 o -1 2 1 1894.36 1944.34 29.91 o 0 2 1 220.07 154.06 10.94 o 1 2 1 9.27 14.02 12.62 o 2 2 1 626.16 715.26 13.40 o 3 2 1 1435.48 1453.30 16.52 o 4 2 1 2.14 -2.49 10.02 o 5 2 1 1559.06 1650.89 25.31 o 6 2 1 1277.43 1242.70 23.26 o 7 2 1 1708.49 1752.55 56.38 o 8 2 1 54.77 58.19 11.92 o 9 2 1 21.37 16.39 10.80 o 10 2 1 37.35 28.09 12.18 o 11 2 1 17.14 10.91 11.01 o 12 2 1 119.67 126.59 12.37 o 13 2 1 195.72 194.36 15.11 o 14 2 1 2.07 7.03 9.38 o 15 2 1 1.18 8.50 8.95 o -15 3 1 733.46 729.11 36.85 o -14 3 1 18.55 10.96 17.43 o -13 3 1 2355.37 2378.99 43.21 o -12 3 1 528.79 525.14 13.90 o -11 3 1 1516.13 1508.81 17.97 o -10 3 1 1983.37 1984.69 21.85 o -9 3 1 620.74 572.21 49.08 o -8 3 1 1349.14 1445.73 68.27 o -7 3 1 7.75 10.33 10.14 o -6 3 1 9738.44 9717.83 200.49 o -5 3 1 1.52 1.49 10.64 o -4 3 1 7342.22 7168.43 116.90 o -3 3 1 9994.35 10123.03 151.94 o -2 3 1 14547.28 14477.54 127.66 o -1 3 1 4106.33 4029.75 38.54 o 0 3 1 689.16 717.42 12.10 o 1 3 1 4024.48 3857.80 55.03 o 2 3 1 1114.09 1126.20 16.17 o 3 3 1 5946.08 6001.77 65.19 o 4 3 1 103.79 93.98 10.65 o 5 3 1 10750.00 10808.46 236.86 o 6 3 1 201.73 200.42 13.38 o 7 3 1 109.43 112.63 11.62 o 8 3 1 6030.69 6210.16 126.20 o 9 3 1 458.20 491.24 16.34 o 10 3 1 2276.75 2423.79 85.30 o 11 3 1 2.40 9.75 11.48 o 12 3 1 2755.72 2771.52 52.96 o 13 3 1 8.47 15.54 9.51 o 14 3 1 1376.11 1296.94 127.01 o 15 3 1 621.41 574.78 83.86 o -15 4 1 24.59 18.08 11.70 o -14 4 1 114.64 106.06 11.63 o -13 4 1 0.51 -16.89 11.53 o -12 4 1 522.81 552.67 17.61 o -11 4 1 84.68 99.26 14.49 o -10 4 1 15.52 21.24 17.08 o -9 4 1 462.98 478.43 27.22 o -8 4 1 100.08 123.72 10.23 o -7 4 1 1028.98 1079.66 13.11 o -6 4 1 334.88 337.61 12.65 o -5 4 1 1778.90 1750.69 34.47 o -4 4 1 202.09 210.22 10.95 o -3 4 1 767.78 727.46 18.00 o -2 4 1 2475.37 2371.94 21.20 o -1 4 1 582.27 565.98 12.60 o 0 4 1 181.38 173.56 11.88 o 1 4 1 9.40 15.76 11.20 o 2 4 1 75.30 67.59 10.87 o 3 4 1 22.71 8.12 11.55 o 4 4 1 1190.81 1130.95 13.68 o 5 4 1 354.87 361.10 11.70 o 6 4 1 710.53 695.54 12.38 o 7 4 1 1485.60 1496.65 31.58 o 8 4 1 275.43 297.11 12.65 o 9 4 1 397.74 426.87 16.60 o 10 4 1 117.32 128.23 11.34 o 11 4 1 8.69 25.82 14.11 o 12 4 1 27.72 36.66 17.25 o 13 4 1 196.49 209.81 18.28 o 14 4 1 86.80 103.86 11.09 o -14 5 1 1.47 8.45 11.71 o -13 5 1 1485.90 1397.69 92.24 o -12 5 1 69.22 103.10 16.83 o -11 5 1 303.85 308.81 17.65 o -10 5 1 1940.75 1963.28 58.91 o -9 5 1 425.36 462.24 19.68 o -8 5 1 1074.29 1151.93 21.34 o -7 5 1 96.02 110.35 11.17 o -6 5 1 3990.70 4029.80 106.40 o -5 5 1 3.14 14.44 10.61 o -4 5 1 7328.14 7232.47 109.32 o -3 5 1 2735.29 2721.55 46.37 o -2 5 1 5206.64 5052.73 85.13 o -1 5 1 1507.96 1494.17 33.70 o 0 5 1 336.49 351.36 11.11 o 1 5 1 2274.93 2299.04 45.06 o 2 5 1 654.27 644.18 11.20 o 3 5 1 1720.80 1753.79 24.95 o 4 5 1 68.54 63.01 12.68 o 5 5 1 4378.90 4287.69 62.49 o 6 5 1 1358.30 1338.46 32.83 o 7 5 1 672.88 694.09 14.14 o 8 5 1 2481.02 2532.21 71.31 o 9 5 1 193.67 223.01 12.17 o 10 5 1 1077.27 1112.18 33.67 o 11 5 1 53.88 44.83 37.71 o 12 5 1 2137.75 2110.85 29.01 o 13 5 1 10.61 7.89 14.51 o -12 6 1 247.81 244.61 15.39 o -11 6 1 123.39 91.81 23.70 o -10 6 1 138.91 142.58 11.41 o -9 6 1 445.48 456.75 10.00 o -8 6 1 1.82 -13.19 8.79 o -7 6 1 1016.86 1083.03 28.83 o -6 6 1 160.43 161.56 9.23 o -5 6 1 512.80 526.73 21.28 o -4 6 1 28.13 22.03 9.08 o -3 6 1 651.70 632.69 15.50 o -2 6 1 689.87 678.05 26.96 o -1 6 1 234.44 240.81 11.11 o 0 6 1 1329.21 1293.92 11.49 o 1 6 1 243.24 246.40 10.46 o 2 6 1 564.71 554.04 10.28 o 3 6 1 1.16 -11.14 9.19 o 4 6 1 339.60 338.51 10.41 o 5 6 1 74.86 80.93 9.67 o 6 6 1 1053.20 1064.39 22.91 o 7 6 1 546.30 559.55 11.18 o 8 6 1 338.03 365.86 17.26 o 9 6 1 423.40 439.83 11.48 o 10 6 1 66.79 47.35 12.28 o 11 6 1 113.28 113.27 14.22 o -10 7 1 928.24 897.12 30.88 o -9 7 1 204.29 180.51 18.09 o -8 7 1 703.17 736.85 27.50 o -7 7 1 34.28 17.74 12.95 o -6 7 1 2316.27 2346.10 51.53 o -5 7 1 32.69 53.47 11.21 o -4 7 1 1911.61 1935.94 15.30 o -3 7 1 653.42 657.45 18.27 o -2 7 1 3292.24 3349.27 53.87 o -1 7 1 735.82 728.01 15.09 o 0 7 1 76.14 82.14 9.32 o 1 7 1 2211.09 2267.06 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2077.50 2117.54 17.19 o -9 0 2 1897.81 1942.57 28.99 o -8 0 2 15710.56 15114.14 56.66 o -7 0 2 10102.93 9957.88 51.94 o -6 0 2 3115.82 3056.60 33.13 o -5 0 2 4493.70 4086.03 35.25 o -4 0 2 1494.83 1648.89 34.21 o -3 0 2 21868.76 20985.05 473.71 o -2 0 2 6369.28 6233.62 36.45 o -1 0 2 15664.51 15655.01 243.96 o 0 0 2 1670.25 1694.16 22.43 o 1 0 2 6743.86 6826.11 31.69 o 2 0 2 24035.75 24651.69 126.73 o 3 0 2 14613.58 14291.33 164.82 o 4 0 2 3350.33 3201.60 71.65 o 5 0 2 4627.44 4868.96 181.93 o 6 0 2 9948.27 10065.37 151.36 o 7 0 2 309.16 283.31 17.27 o 8 0 2 3367.08 3332.34 150.60 o 9 0 2 2808.07 2836.88 26.16 o 10 0 2 1227.21 1298.58 54.39 o 11 0 2 497.80 525.60 17.33 o 12 0 2 126.65 148.02 13.77 o 13 0 2 5447.38 5529.91 61.20 o 14 0 2 6.98 9.62 10.91 o 15 0 2 471.02 472.03 11.67 o -17 1 2 2.28 6.88 7.98 o -16 1 2 23.99 26.56 7.26 o -15 1 2 15.78 17.56 7.34 o -14 1 2 55.83 52.74 7.70 o -13 1 2 152.20 174.69 9.58 o -12 1 2 25.41 22.77 11.01 o -11 1 2 43.53 32.20 11.42 o -10 1 2 60.87 74.76 16.55 o -9 1 2 65.31 59.21 17.05 o -8 1 2 22.59 26.08 12.36 o -7 1 2 2603.42 2548.59 72.09 o -6 1 2 458.49 489.94 17.01 o -5 1 2 2950.47 2901.75 39.93 o -4 1 2 3620.98 3829.54 22.83 o -3 1 2 2804.84 2744.13 44.58 o -2 1 2 1704.70 1806.68 35.54 o -1 1 2 529.33 569.97 18.67 o 0 1 2 16.66 30.92 15.26 o 1 1 2 405.21 402.99 16.34 o 2 1 2 628.37 632.28 12.20 o 3 1 2 8459.78 8545.75 69.85 o 4 1 2 1173.28 1124.01 13.09 o 5 1 2 1129.78 1053.77 11.77 o 6 1 2 149.00 171.44 10.67 o 7 1 2 446.60 447.38 12.13 o 8 1 2 736.88 744.17 20.11 o 9 1 2 15.80 22.69 12.24 o 10 1 2 109.34 100.88 10.29 o 11 1 2 0.16 1.63 9.15 o 12 1 2 236.40 245.07 8.73 o 13 1 2 6.96 3.36 8.10 o 14 1 2 72.36 82.24 8.83 o 15 1 2 10.30 -5.87 8.06 o -16 2 2 1051.42 1006.74 19.82 o -15 2 2 1093.88 1093.44 20.95 o -14 2 2 1513.67 1529.80 13.40 o -13 2 2 409.37 428.69 12.55 o -12 2 2 2134.00 2168.73 16.17 o -11 2 2 162.03 157.83 16.93 o -10 2 2 2149.65 2107.74 22.04 o -9 2 2 6351.99 6199.10 41.89 o -8 2 2 2880.24 2804.82 71.23 o -7 2 2 1414.28 1469.85 55.77 o -6 2 2 2549.85 2485.72 35.09 o -5 2 2 17221.20 16381.81 215.00 o -4 2 2 234.32 244.93 11.04 o -3 2 2 86.17 80.27 11.36 o -2 2 2 904.12 856.23 13.70 o -1 2 2 11624.03 11511.95 85.73 o 0 2 2 321.63 244.78 12.60 o 1 2 2 10659.66 10805.46 72.35 o 2 2 2 593.92 473.94 13.38 o 3 2 2 2706.57 2654.97 22.00 o 4 2 2 5273.81 5059.37 52.55 o 5 2 2 1.60 8.62 10.86 o 6 2 2 7644.78 7409.62 87.54 o 7 2 2 550.48 550.53 12.04 o 8 2 2 2469.76 2517.73 65.55 o 9 2 2 258.62 267.74 13.03 o 10 2 2 4270.85 4440.68 166.47 o 11 2 2 2517.35 2611.30 42.93 o 12 2 2 208.34 219.12 12.17 o 13 2 2 2329.82 2332.74 79.13 o 14 2 2 181.85 168.07 11.54 o 15 2 2 1828.19 1701.48 148.71 o -16 3 2 258.22 241.06 11.37 o -15 3 2 419.39 402.10 12.15 o -14 3 2 7.59 11.97 13.05 o -13 3 2 36.37 39.95 25.40 o -12 3 2 78.32 72.31 17.05 o -11 3 2 3.16 2.32 13.62 o -10 3 2 2.07 -1.93 14.03 o -9 3 2 122.23 124.44 11.43 o -8 3 2 30.52 28.76 11.56 o -7 3 2 176.17 156.57 14.76 o -6 3 2 1467.74 1500.61 26.24 o 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