#------------------------------------------------------------------------------ #$Date: 2020-11-28 07:19:17 +0200 (Sat, 28 Nov 2020) $ #$Revision: 259272 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/36/2243687.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_2243687 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.0776 _cell_length_b 18.1214 _cell_length_c 7.9428 _exptl_crystal_F_000 932.00 _reflns_d_resolution_high 0.6362 _cod_data_source_file ru2071Dy_Molybdatesup3.hkl _cod_data_source_block Dy_Molybdate _shelx_title ' kdymo2o8_a.res in Pbcn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 501.25 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' 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 151936.95 148027.25 4518.40 o 4 0 0 150716.97 147284.88 7712.83 o 6 0 0 35780.24 35312.90 5191.33 o 1 1 0 210.14 260.92 13.74 o 3 1 0 3441.55 3663.41 88.14 o 5 1 0 1430.31 1410.01 74.98 o 7 1 0 3072.82 3431.68 219.02 o 0 2 0 105720.85 41608.61 40257.80 o 2 2 0 24604.52 23452.40 512.18 o 4 2 0 47496.86 48665.59 824.15 o 6 2 0 11385.78 12788.50 516.38 o 1 3 0 121621.19 125753.48 3030.76 o 3 3 0 46791.30 46345.16 1068.63 o 5 3 0 24255.13 23699.56 691.04 o 7 3 0 12818.77 13641.27 479.22 o 0 4 0 202.40 226.41 25.15 o 2 4 0 8506.95 9267.72 214.73 o 4 4 0 1530.08 1575.48 49.04 o 6 4 0 3667.48 3775.59 200.47 o 1 5 0 234740.92 229128.22 6397.36 o 3 5 0 140972.77 141007.67 2930.94 o 5 5 0 80988.84 81736.27 1563.22 o 7 5 0 25204.00 25981.04 866.64 o 0 6 0 3363.78 3777.50 146.80 o 2 6 0 2676.78 3072.20 96.30 o 4 6 0 543.52 495.97 25.74 o 6 6 0 1426.55 1383.44 125.88 o 1 7 0 51119.79 47574.46 1096.94 o 3 7 0 25433.83 25284.05 449.71 o 5 7 0 15147.11 15337.49 342.43 o 7 7 0 7522.44 7319.71 343.77 o 0 8 0 84052.19 84758.77 2594.42 o 2 8 0 70048.83 70050.53 1469.77 o 4 8 0 51307.63 52907.34 952.20 o 6 8 0 22767.88 22899.05 594.59 o 1 9 0 1365.03 1137.46 37.18 o 3 9 0 1970.69 1972.98 61.68 o 5 9 0 872.62 738.69 65.61 o 7 9 0 2667.56 2881.07 176.04 o 0 10 0 190397.45 195371.64 7711.06 o 2 10 0 86381.34 79341.45 1932.80 o 4 10 0 62510.39 63460.71 1737.15 o 6 10 0 23654.20 23454.03 778.94 o 1 11 0 1354.48 1283.87 44.29 o 3 11 0 379.49 261.70 33.42 o 5 11 0 255.70 199.54 26.59 o 0 12 0 28868.99 29842.86 1215.60 o 2 12 0 25244.47 22109.06 472.79 o 4 12 0 16433.38 15844.64 556.48 o 6 12 0 9638.94 9325.69 479.21 o 1 13 0 72410.67 72656.95 1888.60 o 3 13 0 39926.37 38042.77 1106.06 o 5 13 0 22680.80 21610.24 604.73 o 0 14 0 5241.42 5368.63 329.13 o 2 14 0 1099.11 871.64 42.82 o 4 14 0 403.68 360.18 29.90 o 6 14 0 1327.98 1470.17 137.80 o 1 15 0 53460.71 55700.71 1734.90 o 3 15 0 38262.74 34995.01 1086.65 o 5 15 0 26885.13 27083.62 954.72 o 0 16 0 728.04 718.66 68.60 o 2 16 0 2170.54 1627.29 91.00 o 4 16 0 807.72 741.40 51.14 o 6 16 0 1184.12 1166.40 152.15 o 1 17 0 16217.52 17343.53 735.54 o 3 17 0 12102.40 10795.38 299.54 o 5 17 0 8721.63 7841.36 340.83 o 0 18 0 25917.87 25812.81 1726.16 o 2 18 0 29786.26 31528.40 1124.04 o 4 18 0 19490.74 18808.11 956.11 o 1 19 0 1421.06 1374.06 79.16 o 3 19 0 1170.31 1270.48 122.70 o 5 19 0 764.97 883.09 161.74 o 0 20 0 34888.98 38416.89 3126.76 o 2 20 0 20605.02 22398.45 845.67 o 4 20 0 18261.42 20611.26 749.26 o 1 21 0 68.81 51.96 29.81 o 3 21 0 588.31 786.68 97.86 o 0 22 0 8705.14 9189.55 598.83 o 2 22 0 4521.30 5136.89 259.21 o 4 22 0 4679.01 5919.95 608.57 o 1 23 0 13520.30 14677.18 1038.30 o 3 23 0 8976.46 9657.64 479.08 o 0 24 0 4288.00 4573.38 375.77 o 2 24 0 2067.75 2377.86 240.74 o 1 25 0 14682.40 15934.61 753.66 o 3 25 0 10376.28 11530.03 677.53 o 0 26 0 226.30 233.91 58.14 o 2 26 0 372.24 464.32 76.20 o 1 27 0 934.47 1144.31 132.27 o 1 1 1 1144.36 1206.18 20.57 o 2 1 1 2.47 1.93 3.74 o 3 1 1 400.51 370.27 11.40 o 4 1 1 1367.63 1298.14 35.75 o 5 1 1 309.92 286.22 28.73 o 6 1 1 3976.93 3819.53 246.89 o 7 1 1 40.30 33.52 48.89 o 0 2 1 1421.87 1512.81 39.33 o 1 2 1 1024.99 1082.82 19.94 o 2 2 1 364.88 361.44 10.36 o 3 2 1 1703.77 1805.62 33.50 o 4 2 1 150.97 140.55 10.78 o 5 2 1 7801.37 7463.70 266.44 o 6 2 1 7.74 -26.77 28.05 o 7 2 1 6669.95 6307.62 246.36 o 1 3 1 10729.81 10818.62 178.14 o 2 3 1 5960.58 6370.97 93.56 o 3 3 1 6456.33 6613.73 96.97 o 4 3 1 5101.69 5183.38 81.17 o 5 3 1 2163.52 1919.04 77.15 o 6 3 1 6284.49 6695.95 187.04 o 7 3 1 1302.09 1204.32 87.22 o 0 4 1 2534.82 2632.88 82.89 o 1 4 1 1401.84 1508.62 31.85 o 2 4 1 2479.25 2615.21 44.40 o 3 4 1 4874.44 5204.45 88.35 o 4 4 1 529.78 525.02 18.37 o 5 4 1 1216.79 1101.99 38.19 o 6 4 1 572.41 489.58 66.79 o 7 4 1 1411.86 1442.88 82.63 o 1 5 1 52.86 57.12 9.08 o 2 5 1 49.06 46.70 6.25 o 3 5 1 5.51 9.25 6.86 o 4 5 1 10.88 16.90 8.33 o 5 5 1 32.68 20.97 12.06 o 6 5 1 83.13 35.52 22.84 o 7 5 1 11.67 -41.94 49.26 o 0 6 1 232.42 204.89 14.31 o 1 6 1 10397.78 11753.28 185.30 o 2 6 1 839.93 840.55 22.59 o 3 6 1 579.80 519.35 20.52 o 4 6 1 505.39 498.56 19.75 o 5 6 1 4824.05 4648.25 83.40 o 6 6 1 294.13 274.78 31.48 o 7 6 1 916.42 1003.47 73.61 o 1 7 1 4363.87 4712.47 84.90 o 2 7 1 6808.82 7348.79 135.79 o 3 7 1 1652.95 1609.87 39.72 o 4 7 1 5070.97 5355.51 106.00 o 5 7 1 1429.68 1314.34 36.26 o 6 7 1 5506.90 5403.10 133.14 o 7 7 1 538.66 440.47 55.55 o 0 8 1 17140.54 16706.98 284.85 o 1 8 1 7679.46 8689.13 144.79 o 2 8 1 10037.96 10269.21 186.78 o 3 8 1 181.12 199.88 13.90 o 4 8 1 6712.84 6972.94 124.25 o 5 8 1 8774.26 8637.16 142.38 o 6 8 1 2622.34 2414.25 94.15 o 7 8 1 2844.08 2731.52 120.99 o 1 9 1 999.47 933.99 26.42 o 2 9 1 0.32 13.43 9.21 o 3 9 1 1005.54 951.23 29.60 o 4 9 1 565.13 475.24 30.54 o 5 9 1 767.52 767.60 29.58 o 6 9 1 2333.57 2156.54 80.94 o 7 9 1 389.13 239.11 83.33 o 0 10 1 1507.35 1107.48 96.52 o 1 10 1 140.03 148.58 12.48 o 2 10 1 171.38 165.25 14.61 o 3 10 1 1319.07 1317.36 36.02 o 4 10 1 702.13 606.43 41.81 o 5 10 1 18.23 2.89 14.57 o 6 10 1 182.44 116.97 43.62 o 7 10 1 187.34 209.22 78.11 o 1 11 1 7452.08 7192.51 129.64 o 2 11 1 385.15 447.62 21.45 o 3 11 1 5630.55 5819.51 123.21 o 4 11 1 1642.07 1426.86 52.70 o 5 11 1 2503.57 2385.25 72.13 o 6 11 1 3194.90 3192.56 112.55 o 7 11 1 1890.42 2321.56 311.86 o 0 12 1 7976.12 7779.81 264.22 o 1 12 1 162.36 155.78 10.97 o 2 12 1 5939.79 5612.76 109.15 o 3 12 1 1208.80 1223.35 55.66 o 4 12 1 4564.08 4164.75 142.33 o 5 12 1 5238.54 5015.26 181.60 o 6 12 1 2591.97 2691.52 91.85 o 1 13 1 8000.76 6785.47 276.00 o 2 13 1 1064.61 1005.38 32.41 o 3 13 1 6183.89 6129.35 129.74 o 4 13 1 2439.33 2247.68 83.60 o 5 13 1 3202.11 3140.45 157.38 o 6 13 1 4120.53 4276.58 135.74 o 0 14 1 924.17 918.73 44.28 o 1 14 1 747.68 598.91 35.57 o 2 14 1 1849.05 1581.63 40.04 o 3 14 1 643.22 583.47 25.46 o 4 14 1 568.42 474.87 29.59 o 5 14 1 797.72 806.45 49.81 o 6 14 1 867.76 771.11 73.66 o 1 15 1 3306.83 3232.70 74.93 o 2 15 1 27.75 28.36 10.62 o 3 15 1 2541.09 2203.40 54.11 o 4 15 1 65.62 50.63 16.10 o 5 15 1 2075.47 1962.25 129.25 o 6 15 1 378.45 314.98 47.01 o 0 16 1 9941.46 10319.28 320.69 o 1 16 1 276.22 321.70 20.65 o 2 16 1 11808.62 10724.80 293.82 o 3 16 1 1302.60 1102.12 40.55 o 4 16 1 6205.98 5768.55 144.75 o 5 16 1 1926.39 1834.56 104.33 o 6 16 1 4475.36 4149.94 232.37 o 1 17 1 5866.22 5936.83 147.74 o 2 17 1 2130.41 1545.10 86.95 o 3 17 1 3833.23 3259.79 90.24 o 4 17 1 2623.63 2297.84 73.01 o 5 17 1 3165.47 3010.29 128.05 o 6 17 1 3005.21 3110.22 200.45 o 0 18 1 4519.36 4800.09 170.08 o 1 18 1 343.44 294.40 23.65 o 2 18 1 3697.00 3482.10 107.66 o 3 18 1 1453.11 1363.03 51.76 o 4 18 1 3100.88 2912.57 98.93 o 5 18 1 1854.36 1480.16 82.95 o 1 19 1 2329.08 2277.76 91.99 o 2 19 1 16.15 10.40 16.77 o 3 19 1 2053.30 2055.15 111.35 o 4 19 1 147.73 103.40 27.80 o 5 19 1 1483.03 1484.50 145.21 o 0 20 1 7640.47 8672.69 629.00 o 1 20 1 391.05 417.72 36.79 o 2 20 1 4377.20 4386.30 168.73 o 3 20 1 99.52 146.02 37.71 o 4 20 1 4590.43 5106.25 270.34 o 1 21 1 8819.52 9748.64 335.79 o 2 21 1 458.27 467.01 41.06 o 3 21 1 7638.27 8580.97 289.28 o 4 21 1 989.84 1020.38 79.89 o 0 22 1 2886.35 2920.34 134.14 o 1 22 1 512.43 507.65 59.64 o 2 22 1 2118.62 2210.87 137.44 o 3 22 1 151.99 93.73 34.75 o 4 22 1 2173.42 2699.69 237.12 o 1 23 1 3003.97 3102.54 152.03 o 2 23 1 171.67 245.78 41.84 o 3 23 1 2543.32 2964.63 128.17 o 0 24 1 3153.57 3348.64 204.03 o 1 24 1 265.31 290.07 43.12 o 2 24 1 3948.14 4668.87 189.35 o 3 24 1 0.79 -35.29 35.29 o 1 25 1 5096.29 5767.11 195.92 o 2 25 1 0.65 3.45 30.03 o 3 25 1 4129.86 4961.73 289.76 o 0 26 1 3936.13 4426.61 415.90 o 1 26 1 17.22 3.38 28.71 o 2 26 1 5083.68 6452.53 265.65 o 3 26 1 468.23 510.99 157.51 o 1 27 1 1341.23 1674.02 277.62 o 2 27 1 489.29 704.58 155.93 o 0 0 2 447.55 455.68 27.25 o 1 0 2 105.80 222.63 16.38 o 2 0 2 618.02 660.04 25.97 o 3 0 2 115.70 384.90 28.19 o 4 0 2 3787.79 3679.92 132.60 o 5 0 2 323.72 428.31 50.12 o 6 0 2 2728.05 2687.61 163.18 o 7 0 2 318.27 770.23 85.08 o 1 1 2 202809.86 190666.56 2604.93 o 2 1 2 0.20 -2.99 4.40 o 3 1 2 108881.70 107337.90 1374.69 o 4 1 2 289.99 284.44 11.66 o 5 1 2 46690.37 46111.87 1132.46 o 6 1 2 108.92 146.97 37.27 o 7 1 2 24791.77 24787.65 1258.94 o 0 2 2 11753.37 12673.26 299.75 o 1 2 2 110.52 113.78 6.75 o 2 2 2 14525.56 15265.17 184.92 o 3 2 2 52.20 137.75 11.89 o 4 2 2 3625.14 3610.42 57.88 o 5 2 2 25.62 132.31 17.46 o 6 2 2 5122.46 4947.99 163.33 o 7 2 2 1.39 111.14 49.47 o 1 3 2 6878.02 7042.21 99.17 o 2 3 2 64.79 76.01 5.97 o 3 3 2 11561.40 11687.97 165.11 o 4 3 2 39.68 58.24 10.94 o 5 3 2 9154.58 8924.66 239.91 o 6 3 2 35.20 175.07 46.29 o 7 3 2 3894.82 3831.31 139.17 o 0 4 2 168308.45 166678.53 3710.37 o 1 4 2 61.82 55.02 6.63 o 2 4 2 216871.55 220137.08 2709.79 o 3 4 2 366.46 322.09 13.09 o 4 4 2 69516.20 72264.40 990.70 o 5 4 2 120.67 141.19 17.03 o 6 4 2 47543.84 49757.42 1029.82 o 7 4 2 191.04 222.56 39.29 o 1 5 2 1717.30 2038.39 39.22 o 2 5 2 196.83 167.17 10.15 o 3 5 2 147.44 155.38 9.77 o 4 5 2 551.46 515.93 24.18 o 5 5 2 751.94 758.41 29.49 o 6 5 2 72.58 234.90 30.47 o 7 5 2 1073.32 1290.82 70.48 o 0 6 2 70982.73 68832.70 1691.46 o 1 6 2 25.76 43.35 7.04 o 2 6 2 114404.93 118901.73 1503.36 o 3 6 2 239.64 202.88 13.29 o 4 6 2 44156.02 45691.95 659.04 o 5 6 2 131.11 125.61 14.01 o 6 6 2 29326.32 29910.85 601.03 o 7 6 2 84.22 123.17 31.89 o 1 7 2 9582.13 9707.83 154.38 o 2 7 2 6.12 11.48 6.18 o 3 7 2 9640.79 9976.33 162.48 o 4 7 2 6.20 1.25 13.88 o 5 7 2 7722.95 7595.31 218.60 o 6 7 2 15.71 63.42 27.92 o 7 7 2 3621.76 3880.69 197.60 o 0 8 2 27534.98 28020.26 689.82 o 1 8 2 6.63 14.46 7.92 o 2 8 2 10970.41 11008.65 165.74 o 3 8 2 298.07 251.38 18.89 o 4 8 2 6791.82 7028.75 160.98 o 5 8 2 3.44 19.90 17.02 o 6 8 2 4288.42 4387.25 125.85 o 7 8 2 32.78 99.66 66.52 o 1 9 2 139741.25 135502.31 2001.65 o 2 9 2 31.01 28.06 7.48 o 3 9 2 96541.66 98610.19 1270.57 o 4 9 2 308.43 226.09 26.64 o 5 9 2 47627.48 48305.41 819.11 o 6 9 2 60.45 57.95 26.65 o 7 9 2 23263.76 23384.43 1259.35 o 0 10 2 198.48 191.64 13.22 o 1 10 2 52.17 58.92 7.96 o 2 10 2 4794.65 4912.17 81.67 o 3 10 2 147.23 134.03 13.03 o 4 10 2 974.77 825.22 54.25 o 5 10 2 176.43 175.18 22.62 o 6 10 2 100.74 40.72 25.93 o 7 10 2 258.64 312.62 102.33 o 1 11 2 63855.60 61213.24 1054.90 o 2 11 2 1.97 -0.48 7.62 o 3 11 2 38146.93 39007.26 594.64 o 4 11 2 120.91 68.34 17.03 o 5 11 2 17851.10 18357.15 388.63 o 6 11 2 89.07 80.96 27.37 o 7 11 2 11523.74 12646.11 1039.36 o 0 12 2 25523.28 22913.08 401.54 o 1 12 2 42.33 27.59 10.04 o 2 12 2 7385.60 7390.54 124.95 o 3 12 2 2.30 24.68 11.37 o 4 12 2 12451.43 12068.80 334.18 o 5 12 2 21.21 13.97 20.38 o 6 12 2 3638.31 3685.77 164.82 o 7 12 2 0.47 -62.16 97.19 o 1 13 2 5169.72 4818.90 140.80 o 2 13 2 11.57 7.53 9.44 o 3 13 2 7056.40 7051.22 166.57 o 4 13 2 55.32 50.89 11.77 o 5 13 2 5815.02 5622.63 156.78 o 6 13 2 32.93 71.49 30.68 o 0 14 2 83540.98 62730.39 3385.77 o 1 14 2 40.88 33.01 10.30 o 2 14 2 60313.98 60939.43 928.56 o 3 14 2 160.09 142.37 15.17 o 4 14 2 38391.20 37004.60 1184.40 o 5 14 2 83.98 17.15 22.31 o 6 14 2 18553.04 17771.30 472.21 o 1 15 2 1834.66 1453.62 69.42 o 2 15 2 43.71 41.80 12.42 o 3 15 2 1903.60 1900.59 65.98 o 4 15 2 238.25 209.54 17.21 o 5 15 2 412.03 351.38 36.69 o 6 15 2 51.90 5.95 38.52 o 0 16 2 27724.37 27018.22 729.20 o 1 16 2 43.09 30.47 9.20 o 2 16 2 27868.14 25131.74 911.23 o 3 16 2 52.36 21.72 8.66 o 4 16 2 21199.83 20555.41 589.58 o 5 16 2 77.12 63.44 29.84 o 6 16 2 10560.52 9572.20 436.62 o 1 17 2 12220.54 11560.02 306.50 o 2 17 2 1.75 -2.18 10.64 o 3 17 2 8964.85 7804.56 399.71 o 4 17 2 0.00 -0.32 20.44 o 5 17 2 6383.76 6024.79 206.02 o 6 17 2 1.71 -53.73 154.61 o 0 18 2 3588.41 3392.59 130.76 o 1 18 2 24.66 45.98 15.51 o 2 18 2 1051.71 675.07 59.44 o 3 18 2 193.74 117.40 20.84 o 4 18 2 1329.82 1238.46 100.00 o 5 18 2 0.23 2.49 36.94 o 1 19 2 27936.24 29154.06 589.98 o 2 19 2 29.24 13.38 15.19 o 3 19 2 24870.45 23505.40 1106.27 o 4 19 2 169.66 189.34 31.66 o 5 19 2 14242.93 12371.90 1612.77 o 0 20 2 1378.80 1255.88 81.75 o 1 20 2 5.12 24.08 16.28 o 2 20 2 3282.87 3558.11 134.73 o 3 20 2 88.12 94.43 35.16 o 4 20 2 279.66 181.81 37.76 o 1 21 2 19875.21 21003.50 504.41 o 2 21 2 0.35 14.49 18.79 o 3 21 2 13558.67 14713.12 550.79 o 4 21 2 29.84 -2.13 39.93 o 0 22 2 6843.12 6892.25 299.09 o 1 22 2 13.59 21.89 18.23 o 2 22 2 5100.23 5151.52 203.12 o 3 22 2 22.10 34.46 31.91 o 4 22 2 5429.37 6869.40 596.06 o 1 23 2 88.52 136.22 29.01 o 2 23 2 0.07 -1.81 28.58 o 3 23 2 35.46 63.01 30.44 o 4 23 2 37.16 -107.73 124.85 o 0 24 2 13543.91 14590.93 620.23 o 1 24 2 26.56 12.22 29.77 o 2 24 2 13796.95 15471.29 434.87 o 3 24 2 80.08 72.51 36.39 o 1 25 2 1014.86 948.97 74.48 o 2 25 2 5.52 13.73 30.35 o 3 25 2 690.45 937.43 95.03 o 0 26 2 5643.32 5350.60 488.07 o 1 26 2 5.96 -38.32 38.32 o 2 26 2 9539.68 11339.61 517.78 o 3 26 2 14.50 -57.42 93.24 o 1 27 2 2410.93 2697.98 284.07 o 2 27 2 1.62 -31.08 76.38 o 1 1 3 9865.65 9869.97 143.17 o 2 1 3 22.41 30.93 5.54 o 3 1 3 3443.90 3505.10 48.61 o 4 1 3 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