#------------------------------------------------------------------------------ #$Date: 2020-11-28 07:19:17 +0200 (Sat, 28 Nov 2020) $ #$Revision: 259272 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/36/2243690.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_2243690 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.0417 _cell_length_b 18.3039 _cell_length_c 7.8693 _exptl_crystal_F_000 948.00 _reflns_d_resolution_high 0.7224 _cod_data_source_file ru2071Yb_Molybdatesup6.hkl _cod_data_source_block Yb_Molybdate _shelx_title ' kybmo2o8_a.res in Pbcn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 510.33 _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 160032.17 153794.61 4946.57 o 4 0 0 142557.92 148607.52 4166.99 o 6 0 0 28550.91 30972.70 1331.36 o 1 1 0 441.47 505.29 16.07 o 3 1 0 4723.08 4840.58 112.77 o 5 1 0 2931.09 2934.67 143.87 o 0 2 0 125769.46 88893.17 2473.05 o 2 2 0 30981.98 29099.39 583.06 o 4 2 0 51974.77 52304.76 1127.85 o 6 2 0 12784.95 13376.60 451.65 o 1 3 0 124712.71 124091.74 2611.88 o 3 3 0 49485.23 49401.96 988.46 o 5 3 0 23746.51 24823.09 678.52 o 0 4 0 1190.01 1307.02 54.58 o 2 4 0 11900.82 12050.54 294.03 o 4 4 0 3190.20 3035.28 103.55 o 6 4 0 4452.85 4270.81 192.92 o 1 5 0 251060.08 244567.41 4808.44 o 3 5 0 142874.52 142258.03 3250.52 o 5 5 0 70212.05 69225.88 1928.00 o 0 6 0 2917.54 3841.27 122.09 o 2 6 0 4456.36 4809.26 118.21 o 4 6 0 260.91 264.61 32.08 o 6 6 0 2566.30 2707.43 180.47 o 1 7 0 67601.98 65034.74 1285.04 o 3 7 0 35417.04 34523.42 748.58 o 5 7 0 19460.60 18565.48 513.21 o 0 8 0 73799.62 74171.24 2080.28 o 2 8 0 67097.83 65939.42 1402.72 o 4 8 0 42799.76 40814.10 1056.64 o 6 8 0 18228.61 18208.09 672.12 o 1 9 0 5085.13 4932.31 161.80 o 3 9 0 4138.69 5084.09 195.06 o 5 9 0 2067.75 2174.84 113.51 o 0 10 0 210388.23 214264.44 7051.36 o 2 10 0 97739.23 97711.74 2241.13 o 4 10 0 65672.37 66727.56 1705.10 o 6 10 0 21561.84 21563.77 804.60 o 1 11 0 1648.24 1653.09 64.10 o 3 11 0 603.37 544.71 41.01 o 5 11 0 647.25 603.58 69.38 o 0 12 0 50330.42 54266.99 1534.92 o 2 12 0 34713.88 34091.76 801.91 o 4 12 0 22771.15 23184.04 626.73 o 6 12 0 10385.84 9847.05 533.13 o 1 13 0 64097.89 65252.89 1653.35 o 3 13 0 35735.77 35056.76 916.71 o 5 13 0 16672.24 16742.55 477.96 o 0 14 0 1379.66 1624.07 87.86 o 2 14 0 3272.67 2826.61 192.57 o 4 14 0 283.38 285.68 44.62 o 1 15 0 64860.26 64776.30 1643.38 o 3 15 0 44270.21 45390.57 1250.12 o 5 15 0 26110.93 26167.12 718.33 o 0 16 0 1686.27 2022.55 106.06 o 2 16 0 1857.35 1864.86 93.11 o 4 16 0 855.20 991.45 81.05 o 1 17 0 26805.30 27851.70 731.45 o 3 17 0 18987.17 19095.53 680.99 o 5 17 0 11781.38 11635.52 701.27 o 0 18 0 20661.01 21905.89 926.25 o 2 18 0 27336.35 26514.35 1025.06 o 4 18 0 13768.40 13703.72 520.75 o 1 19 0 116.99 134.81 33.34 o 3 19 0 137.35 201.31 52.82 o 0 20 0 39890.47 41992.57 1722.38 o 2 20 0 25702.79 26426.44 796.10 o 1 21 0 171.01 160.10 39.00 o 3 21 0 185.73 278.93 76.75 o 0 22 0 19424.23 20462.82 882.94 o 2 22 0 9794.41 10567.71 356.85 o 1 23 0 10795.80 11484.66 379.93 o 0 24 0 1431.52 1660.07 170.05 o 2 24 0 650.55 540.12 217.16 o 1 1 1 1322.65 1439.61 25.88 o 2 1 1 26.03 9.38 4.39 o 3 1 1 331.19 323.13 18.91 o 4 1 1 1477.77 1542.05 46.38 o 5 1 1 114.69 129.47 28.49 o 6 1 1 3191.20 3310.90 117.77 o 0 2 1 1226.05 1238.29 28.33 o 1 2 1 1201.36 1184.12 22.41 o 2 2 1 329.76 333.16 12.47 o 3 2 1 2172.28 2090.78 48.26 o 4 2 1 86.70 80.77 13.85 o 5 2 1 7559.92 7732.07 182.96 o 6 2 1 1.79 87.90 32.79 o 1 3 1 9206.92 9332.19 145.02 o 2 3 1 6423.65 6574.01 105.12 o 3 3 1 4635.33 4523.32 76.29 o 4 3 1 5969.41 6103.13 121.06 o 5 3 1 1272.09 1328.58 56.40 o 6 3 1 6336.43 6382.64 188.68 o 0 4 1 2631.99 2656.79 62.72 o 1 4 1 1743.61 1848.91 32.78 o 2 4 1 2191.71 2333.22 43.05 o 3 4 1 5426.43 5617.73 91.53 o 4 4 1 431.46 456.82 25.93 o 5 4 1 1890.46 1971.96 89.75 o 6 4 1 304.85 314.36 46.99 o 1 5 1 61.79 75.03 6.88 o 2 5 1 205.35 251.87 10.94 o 3 5 1 19.80 14.85 7.97 o 4 5 1 0.67 5.24 11.06 o 5 5 1 70.05 56.91 20.19 o 6 5 1 1.40 7.59 31.21 o 0 6 1 42.61 39.65 11.44 o 1 6 1 9133.03 9531.34 149.66 o 2 6 1 421.32 471.94 22.60 o 3 6 1 559.36 565.60 23.97 o 4 6 1 339.98 344.57 23.27 o 5 6 1 4127.75 3956.57 108.52 o 6 6 1 278.89 235.10 44.76 o 1 7 1 3587.47 3663.90 63.93 o 2 7 1 6823.77 6727.61 112.86 o 3 7 1 1347.49 1284.59 38.21 o 4 7 1 5982.12 6003.29 121.43 o 5 7 1 826.42 788.29 52.01 o 6 7 1 4932.22 4790.87 166.30 o 0 8 1 14754.56 14448.36 318.50 o 1 8 1 8925.93 9448.96 151.54 o 2 8 1 8589.11 8260.24 141.60 o 3 8 1 568.32 569.20 28.10 o 4 8 1 4797.65 4708.89 110.16 o 5 8 1 9163.75 8919.76 205.05 o 6 8 1 1544.28 1530.96 92.89 o 1 9 1 939.41 917.22 25.24 o 2 9 1 83.67 84.33 13.94 o 3 9 1 852.54 929.59 36.75 o 4 9 1 1194.75 1090.91 48.76 o 5 9 1 691.91 639.38 46.04 o 6 9 1 2557.22 2629.95 109.90 o 0 10 1 1123.13 1019.54 64.98 o 1 10 1 325.74 308.39 18.87 o 2 10 1 171.06 193.92 18.09 o 3 10 1 990.04 998.63 39.37 o 4 10 1 707.92 727.75 40.80 o 5 10 1 177.26 144.02 27.28 o 6 10 1 245.46 264.84 49.98 o 1 11 1 5162.38 5256.93 100.45 o 2 11 1 384.75 409.41 25.41 o 3 11 1 3657.01 3685.01 83.69 o 4 11 1 1300.40 1264.66 55.86 o 5 11 1 1665.78 1585.62 69.31 o 6 11 1 1919.67 1731.96 121.69 o 0 12 1 7373.91 7268.48 175.38 o 1 12 1 153.01 130.93 13.51 o 2 12 1 4794.79 4841.13 102.40 o 3 12 1 1500.44 1658.34 57.15 o 4 12 1 3348.40 3324.63 88.57 o 5 12 1 4645.29 4470.00 118.76 o 6 12 1 1409.95 963.30 186.54 o 1 13 1 7377.58 7002.48 170.31 o 2 13 1 1252.46 1268.35 43.87 o 3 13 1 5292.44 5343.06 118.21 o 4 13 1 3209.53 3217.41 92.08 o 5 13 1 2437.44 2575.85 95.20 o 0 14 1 756.91 811.65 47.60 o 1 14 1 997.69 883.33 56.96 o 2 14 1 1388.12 1469.57 52.56 o 3 14 1 1115.82 1057.14 47.78 o 4 14 1 588.71 607.16 43.41 o 5 14 1 1770.85 1679.68 76.54 o 1 15 1 2465.75 2407.82 96.61 o 2 15 1 182.20 177.77 21.36 o 3 15 1 2072.27 2127.16 77.09 o 4 15 1 15.47 -2.69 23.06 o 5 15 1 1451.44 1345.98 69.47 o 0 16 1 7400.61 7830.95 233.64 o 1 16 1 109.10 77.93 18.14 o 2 16 1 8734.77 8307.22 315.13 o 3 16 1 863.43 824.17 53.54 o 4 16 1 3861.14 3886.16 110.07 o 5 16 1 1217.31 1172.19 113.47 o 1 17 1 5393.34 5479.24 124.38 o 2 17 1 2078.64 1706.13 94.68 o 3 17 1 3397.74 3546.46 106.05 o 4 17 1 2742.77 2525.62 93.79 o 5 17 1 2234.25 2403.99 221.41 o 0 18 1 3838.53 4150.48 159.73 o 1 18 1 591.87 609.44 50.76 o 2 18 1 3637.71 3662.70 116.94 o 3 18 1 2104.97 1869.82 111.72 o 4 18 1 2593.32 2463.19 108.08 o 1 19 1 1621.13 1874.63 68.83 o 2 19 1 256.28 214.65 36.10 o 3 19 1 1361.91 1318.35 88.46 o 4 19 1 596.77 463.83 72.19 o 0 20 1 5861.48 6283.51 224.41 o 1 20 1 147.53 154.32 25.40 o 2 20 1 3458.48 3465.98 102.88 o 3 20 1 6.69 20.25 29.19 o 4 20 1 3202.93 2594.51 317.39 o 1 21 1 6959.69 7265.19 161.93 o 2 21 1 350.03 378.54 39.27 o 3 21 1 5415.19 5358.99 180.38 o 0 22 1 3039.27 3455.70 151.37 o 1 22 1 533.79 538.82 48.09 o 2 22 1 1957.71 2109.49 92.42 o 3 22 1 280.97 186.53 111.36 o 1 23 1 2575.94 2600.29 106.34 o 2 23 1 295.42 249.08 68.28 o 0 24 1 2169.24 2093.88 148.33 o 1 24 1 399.39 405.15 76.70 o 0 0 2 309.29 402.44 29.70 o 1 0 2 66.27 129.37 9.48 o 2 0 2 1327.38 1270.35 41.39 o 3 0 2 55.52 160.85 45.86 o 4 0 2 4824.90 4663.18 139.32 o 5 0 2 151.85 400.10 75.95 o 6 0 2 3180.58 3311.90 213.62 o 1 1 2 217070.16 217872.12 3236.78 o 2 1 2 1.73 -4.27 4.27 o 3 1 2 112711.09 113195.24 1636.89 o 4 1 2 198.07 236.80 19.99 o 5 1 2 43419.04 44689.47 824.66 o 6 1 2 86.38 123.25 43.47 o 0 2 2 14289.60 15010.04 302.77 o 1 2 2 70.23 75.06 6.02 o 2 2 2 17460.91 18152.01 280.77 o 3 2 2 25.33 33.11 12.00 o 4 2 2 5928.92 5775.52 144.34 o 5 2 2 15.18 141.66 38.05 o 6 2 2 6417.08 6797.83 243.43 o 1 3 2 10916.07 10690.56 166.26 o 2 3 2 54.84 79.81 8.55 o 3 3 2 16175.14 16066.79 262.82 o 4 3 2 4.40 21.28 13.31 o 5 3 2 10972.99 11080.88 282.43 o 6 3 2 7.16 183.30 48.21 o 0 4 2 175907.20 168059.39 3307.79 o 1 4 2 56.57 60.47 5.98 o 2 4 2 214837.50 215608.78 3101.93 o 3 4 2 263.36 258.65 15.41 o 4 4 2 63539.60 63013.58 1195.89 o 5 4 2 77.83 83.02 21.19 o 6 4 2 37237.46 37899.75 1023.35 o 1 5 2 3243.96 3451.70 57.46 o 2 5 2 125.46 132.11 10.02 o 3 5 2 631.85 648.72 27.77 o 4 5 2 340.48 356.02 25.81 o 5 5 2 1486.66 1520.49 65.18 o 6 5 2 46.55 164.29 49.28 o 0 6 2 84749.38 78621.34 1549.75 o 1 6 2 12.57 20.43 4.80 o 2 6 2 131941.17 126006.41 1879.48 o 3 6 2 246.06 233.42 16.82 o 4 6 2 48069.77 48127.33 799.50 o 5 6 2 119.36 78.85 23.09 o 6 6 2 28561.96 28276.10 660.51 o 1 7 2 9274.18 9351.02 150.12 o 2 7 2 6.15 14.90 6.72 o 3 7 2 9295.29 9296.55 164.68 o 4 7 2 7.91 14.33 13.55 o 5 7 2 7861.78 7557.60 170.60 o 6 7 2 2.72 38.76 38.55 o 0 8 2 37251.45 35995.62 829.20 o 1 8 2 5.18 22.92 6.40 o 2 8 2 19206.05 19018.31 286.49 o 3 8 2 158.06 132.61 15.97 o 4 8 2 9888.27 9787.57 185.64 o 5 8 2 0.02 26.68 21.84 o 6 8 2 5551.44 5257.52 201.35 o 1 9 2 140022.17 135893.89 2029.25 o 2 9 2 37.12 28.18 8.60 o 3 9 2 90617.89 87408.06 1488.09 o 4 9 2 179.94 167.12 20.80 o 5 9 2 41140.64 41264.45 858.23 o 6 9 2 50.67 41.53 42.14 o 0 10 2 282.36 307.55 22.36 o 1 10 2 58.33 77.71 9.27 o 2 10 2 2630.19 2579.22 56.83 o 3 10 2 114.62 114.14 17.11 o 4 10 2 1928.40 1901.55 64.38 o 5 10 2 66.88 86.56 30.32 o 6 10 2 364.80 389.53 72.21 o 1 11 2 82857.02 82344.33 1332.76 o 2 11 2 0.54 -5.96 9.35 o 3 11 2 47560.69 46105.32 880.28 o 4 11 2 119.00 93.66 20.63 o 5 11 2 21479.76 20620.09 455.55 o 6 11 2 68.06 60.66 57.59 o 0 12 2 20669.70 19292.21 429.00 o 1 12 2 7.07 12.05 8.79 o 2 12 2 4812.75 4783.42 130.34 o 3 12 2 0.27 1.53 14.47 o 4 12 2 10804.04 10811.27 235.87 o 5 12 2 14.72 1.44 28.69 o 1 13 2 11839.98 11211.53 184.80 o 2 13 2 6.84 17.79 13.79 o 3 13 2 11765.69 11523.36 234.16 o 4 13 2 3.23 38.62 21.54 o 5 13 2 7665.91 7233.00 309.80 o 0 14 2 89543.23 87445.45 3229.83 o 1 14 2 29.65 6.80 12.18 o 2 14 2 59916.57 59744.71 1075.49 o 3 14 2 90.21 41.69 18.57 o 4 14 2 35802.21 34674.89 647.99 o 5 14 2 41.85 28.79 32.65 o 1 15 2 1066.04 1088.66 44.63 o 2 15 2 22.18 40.20 19.29 o 3 15 2 738.74 731.68 39.68 o 4 15 2 135.21 108.56 28.29 o 5 15 2 112.14 110.52 40.13 o 0 16 2 38431.89 38175.22 897.60 o 1 16 2 19.25 13.23 15.28 o 2 16 2 37805.80 38542.10 748.70 o 3 16 2 83.02 115.32 25.36 o 4 16 2 25073.79 25657.73 523.80 o 5 16 2 79.22 66.32 74.03 o 1 17 2 8684.84 8703.16 311.19 o 2 17 2 2.70 -16.01 17.82 o 3 17 2 5562.12 5492.21 181.42 o 4 17 2 9.73 15.58 30.03 o 0 18 2 8820.06 9063.07 297.53 o 1 18 2 17.68 38.95 19.86 o 2 18 2 5072.73 4785.27 174.01 o 3 18 2 78.89 57.04 28.54 o 4 18 2 3771.52 3922.14 129.23 o 1 19 2 28999.32 29473.11 580.22 o 2 19 2 27.39 -13.13 23.09 o 3 19 2 24389.78 25788.96 639.56 o 4 19 2 92.13 72.62 66.74 o 0 20 2 850.32 842.62 72.19 o 1 20 2 7.52 68.51 23.84 o 2 20 2 2343.86 2435.54 141.62 o 3 20 2 82.08 6.31 30.81 o 1 21 2 27812.94 28870.54 573.10 o 2 21 2 0.10 20.08 27.60 o 3 21 2 18637.88 17170.58 856.60 o 0 22 2 4243.75 4409.95 261.56 o 1 22 2 3.08 54.95 29.41 o 2 22 2 2486.46 2490.31 94.86 o 3 22 2 3.23 0.00 100.23 o 1 23 2 1095.54 1108.01 90.59 o 2 23 2 0.01 29.32 57.46 o 0 24 2 14838.49 15711.82 1010.63 o 1 24 2 23.14 -51.38 53.67 o 1 1 3 7831.58 8039.72 124.45 o 2 1 3 3.89 3.10 5.13 o 3 1 3 2452.90 2365.30 55.43 o 4 1 3 1941.19 1839.32 56.24 o 5 1 3 524.70 554.24 54.21 o 6 1 3 2110.81 2087.96 203.78 o 0 2 3 2444.23 2473.01 59.07 o 1 2 3 5432.21 6411.42 101.20 o 2 2 3 4883.80 4924.71 85.33 o 3 2 3 10602.49 10435.42 185.24 o 4 2 3 585.97 731.62 37.63 o 5 2 3 2333.79 2317.45 96.87 o 6 2 3 679.06 594.12 74.42 o 1 3 3 198.98 259.02 10.53 o 2 3 3 2888.54 2693.63 52.01 o 3 3 3 2.38 19.94 8.24 o 4 3 3 6693.40 6887.21 145.84 o 5 3 3 5.37 29.50 23.50 o 6 3 3 3874.41 4093.47 160.71 o 0 4 3 3142.08 2991.47 70.40 o 1 4 3 1325.60 1524.51 30.90 o 2 4 3 7091.94 7047.34 118.64 o 3 4 3 10553.01 10638.76 175.44 o 4 4 3 2193.98 2259.13 67.29 o 5 4 3 341.92 380.49 37.22 o 6 4 3 1390.05 1563.58 103.84 o 1 5 3 22.51 19.22 5.25 o 2 5 3 97.31 72.83 8.79 o 3 5 3 18.05 23.90 9.93 o 4 5 3 8.79 -14.05 14.05 o 5 5 3 56.61 78.16 26.39 o 6 5 3 2.81 8.77 36.56 o 0 6 3 323.97 354.35 19.88 o 1 6 3 1116.39 1078.78 24.39 o 2 6 3 406.60 411.48 18.20 o 3 6 3 2217.89 2346.61 56.16 o 4 6 3 136.12 127.22 21.95 o 5 6 3 2066.41 2070.17 87.02 o 6 6 3 16.46 57.89 41.02 o 1 7 3 11142.06 11048.96 164.69 o 2 7 3 3569.13 3518.18 64.26 o 3 7 3 8213.60 8160.66 160.32 o 4 7 3 6348.20 6403.67 163.42 o 5 7 3 3651.25 3631.76 113.28 o 6 7 3 3087.63 2823.71 166.32 o 0 8 3 2170.61 2221.57 85.42 o 1 8 3 0.38 4.32 5.56 o 2 8 3 458.84 465.04 21.28 o 3 8 3 5239.65 5300.65 108.11 o 4 8 3 748.89 765.79 43.80 o 5 8 3 3555.67 3437.96 115.18 o 6 8 3 177.47 136.42 100.23 o 1 9 3 5456.00 5269.20 92.37 o 2 9 3 10.16 12.25 8.93 o 3 9 3 3029.89 3146.13 73.51 o 4 9 3 1589.82 1540.57 63.79 o 5 9 3 1300.47 1173.38 72.71 o 6 9 3 1470.46 1591.12 144.61 o 0 10 3 362.01 333.53 33.96 o 1 10 3 0.00 -0.75 6.75 o 2 10 3 358.18 366.78 22.89 o 3 10 3 222.58 193.81 19.83 o 4 10 3 711.63 666.55 39.27 o 5 10 3 51.15 61.24 32.86 o 6 10 3 418.56 214.93 102.67 o 1 11 3 741.42 758.61 27.60 o 2 11 3 260.98 249.51 19.85 o 3 11 3 715.10 695.70 34.26 o 4 11 3 1357.04 1422.46 61.82 o 5 11 3 564.76 466.10 49.55 o 0 12 3 17301.43 16995.73 381.12 o 1 12 3 1056.66 1052.27 42.02 o 2 12 3 15631.10 15273.42 280.58 o 3 12 3 4635.06 4289.54 111.55 o 4 12 3 6277.60 6049.77 143.73 o 5 12 3 1842.31 1741.74 97.05 o 1 13 3 841.65 848.24 32.33 o 2 13 3 683.73 670.82 33.84 o 3 13 3 682.34 682.84 39.83 o 4 13 3 3750.82 3615.54 126.35 o 5 13 3 643.84 646.43 61.01 o 0 14 3 2078.89 2023.97 111.85 o 1 14 3 110.26 94.03 16.33 o 2 14 3 3697.34 3486.87 89.72 o 3 14 3 3201.94 3221.72 91.18 o 4 14 3 1885.03 1908.22 86.48 o 5 14 3 394.35 315.52 57.35 o 1 15 3 3028.78 3042.02 93.38 o 2 15 3 92.25 89.85 21.29 o 3 15 3 1836.89 1752.92 73.20 o 4 15 3 52.35 49.02 28.27 o 5 15 3 1254.06 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