#------------------------------------------------------------------------------ #$Date: 2019-08-16 07:05:43 +0300 (Fri, 16 Aug 2019) $ #$Revision: 217556 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/22/1552238.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_1552238 _cell_angle_alpha 90.000 _cell_angle_beta 94.217 _cell_angle_gamma 90.000 _cell_length_a 5.7854 _cell_length_b 9.2974 _cell_length_c 12.6443 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file vm4041Isup2.hkl _cod_data_source_block I _shelx_title ' ke11518-606_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.08 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, 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 1 -8 0 113.58 99.83 20.65 o 2 -8 0 57.03 41.68 13.08 o 3 -8 0 53.56 42.58 13.36 o 4 -8 0 156.25 140.52 25.40 o 1 -7 0 117.85 114.17 21.53 o 2 -7 0 259.71 271.99 29.75 o 3 -7 0 110.38 124.34 13.95 o 4 -7 0 76.86 44.88 15.28 o 5 -7 0 76.98 48.72 18.35 o 0 -6 0 943.45 924.59 54.43 o 1 -6 0 1807.15 1818.38 54.77 o 2 -6 0 244.63 260.04 26.66 o 3 -6 0 76.29 79.46 11.56 o 4 -6 0 194.00 194.43 14.65 o 5 -6 0 63.30 71.58 21.48 o 1 -5 0 948.03 878.71 35.14 o 2 -5 0 1237.80 1159.71 35.38 o 3 -5 0 413.61 412.99 26.95 o 4 -5 0 39.11 38.92 6.92 o 5 -5 0 195.03 178.87 17.39 o 6 -5 0 168.29 142.45 34.41 o 0 -4 0 1589.05 1532.18 57.84 o 1 -4 0 290.59 295.88 12.45 o 2 -4 0 263.36 267.71 15.82 o 3 -4 0 1084.94 1046.65 26.73 o 4 -4 0 321.85 334.81 21.92 o 5 -4 0 391.48 395.61 16.38 o 6 -4 0 41.65 12.29 14.21 o 1 -3 0 1213.36 1167.99 31.57 o 2 -3 0 1307.28 1281.76 25.20 o 3 -3 0 1072.08 1059.61 26.17 o 4 -3 0 577.92 599.42 20.53 o 5 -3 0 583.38 530.79 18.13 o 6 -3 0 262.30 275.54 25.58 o 0 -2 0 2478.97 2764.47 55.05 o 1 -2 0 2848.49 2864.86 121.97 o 2 -2 0 503.07 509.58 25.83 o 3 -2 0 573.38 586.69 30.85 o 4 -2 0 1074.80 1036.45 24.54 o 5 -2 0 278.41 259.50 22.74 o 6 -2 0 38.49 43.51 12.98 o 1 -1 0 412.87 481.43 16.90 o 2 -1 0 1505.81 1464.76 53.13 o 3 -1 0 55.86 44.83 5.70 o 4 -1 0 174.88 201.52 22.25 o 5 -1 0 54.29 48.71 10.53 o 6 -1 0 190.83 196.92 24.52 o 1 0 0 3644.03 3886.03 53.21 o 2 0 0 847.94 794.98 34.41 o 3 0 0 530.64 485.37 33.08 o 4 0 0 686.46 732.88 46.85 o 5 0 0 217.30 206.51 18.42 o 6 0 0 8.85 6.40 7.68 o 2 1 0 1472.99 1441.71 36.45 o 3 1 0 85.98 78.69 14.12 o 4 1 0 174.44 187.28 15.78 o 5 1 0 48.17 23.23 11.93 o 6 1 0 225.70 234.16 21.15 o 1 2 0 2808.20 2759.52 50.24 o 3 2 0 655.58 679.06 27.00 o 4 2 0 1130.29 1086.00 37.46 o 5 2 0 314.23 296.61 21.98 o 6 2 0 36.79 5.60 10.50 o 1 3 0 1194.50 1123.82 26.03 o 2 3 0 1293.40 1329.78 54.80 o 3 3 0 997.88 1001.58 41.65 o 4 3 0 582.25 587.12 36.04 o 5 3 0 608.15 518.91 36.67 o 6 3 0 243.12 257.20 29.57 o 0 4 0 1635.69 1529.26 60.18 o 1 4 0 307.60 303.83 14.27 o 2 4 0 270.77 283.98 17.27 o 3 4 0 1123.63 1045.79 43.37 o 4 4 0 270.16 263.83 32.57 o 5 4 0 381.15 393.95 55.32 o 6 4 0 42.74 32.00 14.76 o 1 5 0 975.48 934.62 50.09 o 2 5 0 1253.99 1180.82 64.89 o 3 5 0 464.49 444.36 28.99 o 4 5 0 40.68 45.09 12.63 o 5 5 0 216.19 215.61 31.61 o 6 5 0 188.55 187.18 26.44 o 0 6 0 881.35 803.97 54.46 o 1 6 0 1836.68 1735.76 79.03 o 2 6 0 233.66 228.72 17.71 o 3 6 0 55.32 37.90 10.06 o 4 6 0 216.63 205.16 23.02 o 5 6 0 54.77 32.21 11.93 o 1 7 0 123.69 97.45 15.28 o 2 7 0 293.37 317.23 26.88 o 3 7 0 107.07 103.36 14.25 o 4 7 0 81.05 75.54 14.15 o 5 7 0 99.96 112.77 18.47 o 0 8 0 734.81 692.91 57.96 o 1 8 0 87.99 70.17 14.89 o 2 8 0 57.48 53.89 13.91 o 3 8 0 50.82 61.66 21.62 o 4 8 0 163.17 159.82 21.13 o 1 9 0 126.25 139.78 21.17 o 2 9 0 658.39 735.68 59.51 o 3 9 0 124.99 118.17 19.66 o 4 9 0 26.35 14.67 16.72 o 0 10 0 99.11 92.69 25.72 o 1 10 0 293.15 340.38 33.25 o 2 10 0 7.18 6.50 11.15 o 3 10 0 19.77 2.28 14.74 o 1 11 0 94.91 72.56 17.21 o -4 -8 1 70.86 53.52 14.48 o -3 -8 1 111.71 124.23 14.17 o -2 -8 1 151.44 181.83 26.67 o 1 -8 1 341.50 332.04 35.63 o 2 -8 1 303.23 366.29 35.65 o -5 -7 1 487.00 484.89 49.83 o -4 -7 1 194.27 176.08 27.43 o -3 -7 1 462.61 436.40 44.48 o -2 -7 1 18.72 22.51 6.10 o -1 -7 1 175.87 172.07 26.37 o 0 -7 1 87.40 80.42 13.93 o 1 -7 1 12.90 26.86 11.22 o 2 -7 1 329.14 376.01 34.14 o 3 -7 1 400.98 461.67 33.68 o 4 -7 1 411.85 436.44 43.32 o 5 -7 1 33.65 32.68 16.15 o -5 -6 1 2.82 -10.04 17.37 o -4 -6 1 71.17 76.49 10.23 o -3 -6 1 843.47 811.59 62.16 o -2 -6 1 417.54 409.19 21.63 o -1 -6 1 268.28 237.30 22.80 o 0 -6 1 1267.11 1303.47 46.77 o 1 -6 1 483.41 460.78 27.89 o 2 -6 1 600.78 623.01 38.76 o 3 -6 1 303.33 298.01 16.87 o 4 -6 1 169.02 158.81 13.94 o 5 -6 1 347.02 382.73 45.93 o -6 -5 1 143.23 117.98 29.95 o -5 -5 1 296.25 314.16 29.52 o -4 -5 1 149.47 161.07 13.70 o -3 -5 1 50.24 45.13 8.18 o -2 -5 1 99.64 98.91 15.21 o -1 -5 1 1159.77 1104.02 41.60 o 0 -5 1 1297.54 1312.93 42.36 o 1 -5 1 31.44 25.53 5.90 o 2 -5 1 528.41 532.24 20.45 o 3 -5 1 945.35 910.37 27.38 o 4 -5 1 352.91 345.95 17.16 o 5 -5 1 132.92 145.80 30.44 o 6 -5 1 66.05 73.82 24.59 o -6 -4 1 286.56 270.80 44.21 o -5 -4 1 22.88 25.60 6.34 o -4 -4 1 705.86 680.31 33.29 o -3 -4 1 411.16 409.49 19.71 o -2 -4 1 2454.41 2410.18 54.97 o -1 -4 1 593.07 592.55 26.78 o 0 -4 1 80.06 77.23 10.65 o 1 -4 1 3127.56 2956.77 76.07 o 2 -4 1 563.97 554.48 19.21 o 3 -4 1 6.06 6.75 3.91 o 4 -4 1 436.21 434.51 16.28 o 5 -4 1 193.66 191.60 15.85 o 6 -4 1 147.44 133.22 32.39 o -6 -3 1 14.06 17.52 9.66 o -5 -3 1 249.98 240.06 13.16 o -4 -3 1 458.03 461.83 20.62 o -3 -3 1 216.61 199.83 16.78 o -2 -3 1 1499.43 1606.41 42.04 o -1 -3 1 939.85 938.34 30.30 o 0 -3 1 639.44 594.12 23.05 o 1 -3 1 320.12 303.49 12.06 o 2 -3 1 997.56 970.89 24.14 o 3 -3 1 846.44 866.82 43.56 o 4 -3 1 450.13 447.39 13.05 o 5 -3 1 328.82 308.96 15.74 o 6 -3 1 147.27 115.72 30.03 o -6 -2 1 148.28 142.44 20.02 o -5 -2 1 132.39 137.90 22.29 o -4 -2 1 376.96 372.87 19.03 o -3 -2 1 2204.79 2181.57 82.25 o -2 -2 1 52.33 49.98 6.44 o -1 -2 1 4099.52 4551.63 154.38 o 0 -2 1 1066.41 1200.62 27.77 o 1 -2 1 504.94 492.51 11.22 o 2 -2 1 1021.31 938.93 39.92 o 3 -2 1 227.44 233.73 9.60 o 4 -2 1 238.51 229.23 15.09 o 5 -2 1 359.66 370.99 25.49 o 6 -2 1 241.37 210.29 20.82 o -6 -1 1 508.57 505.36 36.82 o -5 -1 1 497.62 488.70 32.96 o -4 -1 1 434.24 371.09 33.49 o -3 -1 1 218.37 198.34 20.36 o -2 -1 1 265.01 292.31 14.73 o -1 -1 1 5731.43 6769.79 374.57 o 1 -1 1 150.48 155.25 8.62 o 2 -1 1 1152.71 1093.90 58.13 o 3 -1 1 1626.05 1603.05 38.72 o 4 -1 1 293.98 272.83 17.05 o 5 -1 1 93.53 92.10 27.41 o 6 -1 1 16.11 14.77 6.58 o -6 0 1 4.55 9.11 7.52 o -5 0 1 37.50 24.63 11.65 o -4 0 1 1093.68 1049.83 58.16 o -3 0 1 1345.36 1396.44 59.33 o -2 0 1 3464.12 3328.02 38.99 o -1 0 1 986.98 1037.85 24.53 o 1 0 1 21927.37 24234.48 293.12 o 2 0 1 321.15 320.13 15.01 o 3 0 1 166.04 178.58 20.25 o 4 0 1 430.99 395.89 26.16 o 5 0 1 610.26 602.12 29.71 o 6 0 1 182.18 200.41 30.83 o -6 1 1 493.32 509.89 30.78 o -5 1 1 551.45 546.01 29.28 o -4 1 1 447.75 412.56 26.51 o -3 1 1 226.98 231.82 17.44 o -2 1 1 285.90 276.20 19.94 o 1 1 1 161.27 139.37 13.57 o 2 1 1 1194.39 1256.47 35.44 o 3 1 1 1616.19 1570.62 46.54 o 4 1 1 345.57 308.94 20.42 o 5 1 1 89.14 76.03 12.13 o 6 1 1 11.30 33.76 10.65 o -6 2 1 145.84 129.23 20.98 o -5 2 1 123.58 113.24 16.89 o -4 2 1 354.23 373.97 26.06 o -3 2 1 2176.69 2040.84 83.66 o -1 2 1 3996.57 4435.01 76.56 o 1 2 1 448.67 429.68 11.52 o 2 2 1 1022.93 970.38 33.95 o 3 2 1 225.75 239.35 16.92 o 4 2 1 246.15 237.27 18.25 o 5 2 1 384.00 368.80 25.10 o 6 2 1 270.20 308.79 24.85 o -6 3 1 19.82 10.65 10.43 o -5 3 1 241.26 218.66 47.65 o -4 3 1 516.43 462.77 32.65 o -3 3 1 204.79 186.76 28.32 o -1 3 1 1071.25 1063.38 44.04 o 0 3 1 625.82 588.78 32.25 o 1 3 1 318.00 309.77 14.31 o 2 3 1 984.71 974.12 47.71 o 3 3 1 815.52 835.24 38.74 o 4 3 1 413.18 395.46 30.07 o 5 3 1 338.76 333.34 29.81 o 6 3 1 155.50 131.47 21.52 o -6 4 1 288.23 287.31 30.73 o -5 4 1 19.34 20.51 10.52 o -4 4 1 706.36 644.49 39.40 o -3 4 1 380.67 330.93 37.86 o -2 4 1 2522.68 2571.86 76.72 o -1 4 1 588.86 572.54 36.51 o 0 4 1 71.88 64.71 15.16 o 1 4 1 3193.90 2948.44 71.17 o 2 4 1 565.16 578.67 28.08 o 3 4 1 5.87 -4.30 8.16 o 4 4 1 471.44 496.84 34.32 o 5 4 1 181.37 188.72 23.54 o 6 4 1 150.33 144.62 22.81 o -6 5 1 145.06 146.16 23.68 o -5 5 1 335.63 334.43 30.55 o -4 5 1 172.14 139.92 19.46 o -3 5 1 54.51 57.21 11.34 o -2 5 1 116.23 101.09 11.81 o -1 5 1 1070.72 963.97 41.87 o 0 5 1 1228.83 1065.03 39.77 o 1 5 1 34.86 20.77 9.38 o 2 5 1 578.21 559.78 24.60 o 3 5 1 923.65 901.88 42.09 o 4 5 1 387.97 405.46 31.40 o 5 5 1 137.46 163.34 23.02 o 6 5 1 56.79 49.83 15.24 o -5 6 1 2.02 -5.86 10.37 o -4 6 1 87.49 77.95 14.55 o -3 6 1 918.69 836.00 46.59 o -2 6 1 386.48 376.22 18.91 o -1 6 1 256.50 175.59 27.45 o 0 6 1 1334.01 1291.73 54.89 o 1 6 1 432.56 402.36 26.56 o 2 6 1 604.82 587.01 31.82 o 3 6 1 297.96 305.32 25.38 o 4 6 1 203.46 186.82 22.90 o 5 6 1 370.35 331.57 32.06 o -5 7 1 475.25 474.68 37.96 o -4 7 1 227.65 249.85 25.56 o -3 7 1 472.72 469.03 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45.99 6.25 o 4 -5 2 880.18 854.30 62.80 o 5 -5 2 29.47 14.55 13.42 o 6 -5 2 30.37 8.26 17.60 o -6 -4 2 312.14 308.81 27.98 o -5 -4 2 454.73 445.78 24.99 o -4 -4 2 303.34 290.86 20.91 o -3 -4 2 353.01 326.15 18.07 o -2 -4 2 18.25 8.08 7.60 o -1 -4 2 1509.76 1430.45 74.19 o 0 -4 2 427.24 409.62 22.52 o 1 -4 2 76.46 79.54 7.50 o 2 -4 2 4358.55 4266.72 57.70 o 3 -4 2 845.55 773.55 55.27 o 4 -4 2 71.88 68.38 10.85 o 5 -4 2 16.15 24.47 14.52 o 6 -4 2 147.85 138.18 32.23 o -6 -3 2 105.84 70.40 14.31 o -5 -3 2 64.31 55.51 5.44 o -4 -3 2 723.17 680.87 30.10 o -3 -3 2 281.60 292.11 21.27 o -2 -3 2 111.11 122.43 13.58 o -1 -3 2 627.93 658.22 26.65 o 0 -3 2 648.16 666.77 47.51 o 1 -3 2 825.27 785.87 19.37 o 2 -3 2 401.47 413.89 19.64 o 3 -3 2 1058.53 1076.53 27.20 o 4 -3 2 498.57 432.58 33.28 o 5 -3 2 161.90 142.06 9.07 o 6 -3 2 24.99 36.34 19.80 o -6 -2 2 170.83 193.19 23.02 o -5 -2 2 695.61 637.28 48.92 o -4 -2 2 124.27 117.87 14.93 o -3 -2 2 615.57 666.47 35.73 o -2 -2 2 1002.30 961.10 23.08 o 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38.88 o -3 1 2 1148.29 1059.81 34.28 o -2 1 2 237.73 198.97 14.33 o -1 1 2 870.32 1278.75 41.82 o 0 1 2 8710.30 10084.09 111.30 o 1 1 2 2005.74 2047.83 54.60 o 2 1 2 1044.10 1046.19 31.49 o 3 1 2 388.99 392.18 24.30 o 4 1 2 731.92 714.52 30.59 o 5 1 2 664.21 634.73 31.97 o 6 1 2 32.20 50.02 11.66 o -6 2 2 185.81 182.35 24.68 o -5 2 2 708.40 677.90 59.62 o -4 2 2 113.38 136.14 26.22 o -3 2 2 570.48 525.47 44.84 o 0 2 2 7069.21 7067.18 94.10 o 1 2 2 2508.71 2252.65 56.99 o 2 2 2 442.86 424.82 18.45 o 3 2 2 732.11 678.82 27.85 o 4 2 2 4.55 0.72 6.56 o 5 2 2 208.54 216.52 20.09 o 6 2 2 50.43 57.15 14.16 o -6 3 2 110.80 85.64 18.26 o -5 3 2 63.00 62.93 20.83 o -4 3 2 688.48 636.02 55.45 o -1 3 2 579.87 654.50 38.45 o 0 3 2 739.32 740.19 37.33 o 1 3 2 854.15 753.14 21.02 o 2 3 2 399.45 383.12 23.30 o 3 3 2 1020.85 956.65 41.27 o 4 3 2 474.34 490.78 33.44 o 5 3 2 150.81 164.86 32.76 o 6 3 2 28.89 10.27 12.11 o -6 4 2 300.80 323.18 36.17 o -5 4 2 440.53 403.64 34.48 o -4 4 2 282.98 259.02 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