#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:02:59 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181902 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/02/2240229.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240229 _cell_angle_alpha 90.000 _cell_angle_beta 103.933 _cell_angle_gamma 90.000 _cell_length_a 22.1602 _cell_length_b 12.9730 _cell_length_c 24.7883 _exptl_crystal_F_000 3060.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file rz5139Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AX0457_multiscan_m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 12108.29 9932.40 217.55 o 4 0 0 50098.35 50544.93 1084.33 o 6 0 0 46398.30 47691.33 804.26 o 8 0 0 47368.09 52782.18 1165.38 o 10 0 0 32229.94 30435.85 689.33 o 12 0 0 553.74 663.23 38.03 o 14 0 0 26393.55 23157.23 440.19 o 16 0 0 15865.15 16169.41 294.62 o 18 0 0 2277.22 2224.07 69.27 o 20 0 0 671.45 667.22 45.92 o 22 0 0 16719.43 17427.41 315.38 o 24 0 0 126.19 185.59 36.89 o 1 1 0 22831.17 23992.45 341.79 o 2 1 0 4826.17 4198.19 59.39 o 3 1 0 16839.32 18223.08 219.60 o 4 1 0 21418.13 21604.92 260.61 o 5 1 0 12176.24 12400.84 161.42 o 6 1 0 1376.49 1253.18 27.85 o 7 1 0 4064.27 4284.91 68.51 o 8 1 0 13199.97 13947.73 197.10 o 9 1 0 3521.26 3374.78 74.62 o 10 1 0 16896.02 17468.57 284.87 o 11 1 0 3677.89 3438.87 80.67 o 12 1 0 5225.98 6072.90 144.14 o 13 1 0 795.71 743.75 32.71 o 14 1 0 306.22 373.97 22.39 o 15 1 0 334.28 354.74 25.19 o 16 1 0 3529.98 3531.88 66.11 o 17 1 0 1.58 -7.51 23.11 o 18 1 0 765.70 696.88 33.90 o 19 1 0 525.53 413.83 27.39 o 20 1 0 308.15 290.06 27.59 o 21 1 0 219.89 239.13 27.53 o 22 1 0 222.88 242.74 26.24 o 23 1 0 31.99 23.28 22.29 o 24 1 0 744.00 825.53 33.34 o 25 1 0 245.67 257.01 31.81 o 0 2 0 18202.19 20207.87 314.08 o 1 2 0 19645.21 22479.09 284.17 o 2 2 0 9245.65 10532.75 143.96 o 3 2 0 354.02 482.02 15.16 o 4 2 0 13778.92 14412.44 176.23 o 5 2 0 31.58 158.09 13.20 o 6 2 0 14373.66 15114.79 187.46 o 7 2 0 22173.31 23036.71 368.02 o 8 2 0 11622.37 11170.25 160.33 o 9 2 0 10371.71 9850.85 164.27 o 10 2 0 10935.82 12037.91 200.12 o 11 2 0 6673.19 6129.72 110.11 o 12 2 0 408.23 399.86 31.03 o 13 2 0 2175.53 1834.67 106.56 o 14 2 0 18.99 49.82 20.25 o 15 2 0 1006.63 921.00 30.33 o 16 2 0 781.70 729.08 31.11 o 17 2 0 507.52 449.92 25.94 o 18 2 0 1123.63 1347.81 34.75 o 19 2 0 153.99 80.18 24.21 o 20 2 0 20.41 25.16 24.52 o 21 2 0 893.87 873.17 40.71 o 22 2 0 989.51 1071.37 31.98 o 23 2 0 1713.92 1880.31 39.90 o 24 2 0 330.12 386.82 29.72 o 25 2 0 14.69 58.45 26.59 o 1 3 0 3696.04 4787.51 58.58 o 2 3 0 72422.73 76783.65 913.03 o 3 3 0 2870.51 2915.29 42.70 o 4 3 0 50896.25 50296.36 634.83 o 5 3 0 123.00 238.27 14.47 o 6 3 0 10.66 52.99 12.65 o 7 3 0 16351.46 16044.98 250.25 o 8 3 0 5974.34 5092.60 111.68 o 9 3 0 1589.17 2037.45 52.15 o 10 3 0 23783.75 23338.68 391.18 o 11 3 0 2350.24 2113.80 55.33 o 12 3 0 9351.76 7884.14 177.86 o 13 3 0 72.11 99.29 21.73 o 14 3 0 19138.15 18751.60 260.06 o 15 3 0 629.13 573.88 30.50 o 16 3 0 1276.80 1096.61 36.08 o 17 3 0 666.02 619.42 26.63 o 18 3 0 192.83 185.51 24.50 o 19 3 0 284.35 277.02 24.39 o 20 3 0 673.37 678.46 35.59 o 21 3 0 37.07 73.27 29.83 o 22 3 0 371.37 355.33 25.07 o 23 3 0 10.02 48.25 20.18 o 24 3 0 111.84 162.89 28.79 o 25 3 0 428.20 473.53 58.75 o 0 4 0 46140.69 52181.67 967.98 o 1 4 0 15542.39 15700.35 190.29 o 2 4 0 4122.85 5384.41 78.52 o 3 4 0 506.70 653.97 18.96 o 4 4 0 15219.88 15221.61 242.06 o 5 4 0 1223.40 1374.97 37.97 o 6 4 0 3703.50 3108.13 63.92 o 7 4 0 988.07 1115.23 34.21 o 8 4 0 2673.05 2713.14 72.09 o 9 4 0 3072.86 2477.16 63.02 o 10 4 0 6044.64 5637.99 107.73 o 11 4 0 938.99 1298.03 52.28 o 12 4 0 549.23 415.74 34.51 o 13 4 0 436.49 538.88 33.04 o 14 4 0 152.59 154.16 25.36 o 15 4 0 3929.39 3778.43 91.93 o 16 4 0 5283.95 5398.72 116.56 o 17 4 0 463.47 405.74 26.97 o 18 4 0 5000.88 4957.16 71.33 o 19 4 0 530.81 508.48 29.23 o 20 4 0 863.71 832.75 30.83 o 21 4 0 78.56 82.79 26.96 o 22 4 0 67.59 88.42 24.19 o 23 4 0 76.54 56.11 25.93 o 24 4 0 647.61 611.71 34.90 o 1 5 0 6023.12 7548.06 151.78 o 2 5 0 2316.00 1813.24 42.56 o 3 5 0 12833.84 12044.11 235.36 o 4 5 0 157.57 250.56 19.99 o 5 5 0 91.91 193.46 31.44 o 6 5 0 150.65 164.08 19.93 o 7 5 0 420.99 453.17 26.19 o 8 5 0 6953.28 5664.73 156.70 o 9 5 0 15561.60 14641.00 372.49 o 10 5 0 293.11 370.18 53.68 o 11 5 0 6011.19 5288.19 133.63 o 12 5 0 5222.52 4974.40 95.22 o 13 5 0 3839.30 3426.33 99.33 o 14 5 0 5374.62 5359.02 96.06 o 15 5 0 445.67 530.94 28.57 o 16 5 0 538.39 443.83 25.16 o 17 5 0 264.49 260.97 25.89 o 18 5 0 346.98 347.01 27.05 o 19 5 0 3065.76 3248.90 66.62 o 20 5 0 272.30 336.94 27.27 o 21 5 0 21.09 37.24 24.90 o 22 5 0 801.84 831.72 41.93 o 23 5 0 424.76 488.36 40.12 o 24 5 0 773.76 764.94 72.99 o 0 6 0 16728.42 14143.92 298.73 o 1 6 0 1636.63 1549.98 35.91 o 2 6 0 13184.60 13176.90 231.42 o 3 6 0 169.49 266.33 18.42 o 4 6 0 8457.23 7462.23 137.10 o 5 6 0 670.59 786.21 38.57 o 6 6 0 1240.50 931.70 68.24 o 7 6 0 1816.52 2059.12 78.32 o 8 6 0 7627.67 7741.24 212.79 o 9 6 0 1300.43 1175.91 57.90 o 10 6 0 1184.03 1299.45 63.72 o 11 6 0 403.49 425.36 51.16 o 12 6 0 8873.74 8588.46 178.93 o 13 6 0 806.85 767.92 40.77 o 14 6 0 4436.62 4117.63 87.41 o 15 6 0 40.87 46.40 26.11 o 16 6 0 637.74 541.83 32.42 o 17 6 0 228.24 130.92 36.50 o 18 6 0 4666.82 4656.58 98.32 o 19 6 0 112.76 163.99 41.79 o 20 6 0 48.18 60.08 38.97 o 21 6 0 150.47 143.38 35.42 o 22 6 0 2178.13 1970.37 64.11 o 23 6 0 186.76 100.38 64.98 o 1 7 0 968.85 985.28 37.09 o 2 7 0 221.38 241.89 33.62 o 3 7 0 17900.42 18823.15 368.39 o 4 7 0 3349.57 3456.64 99.15 o 5 7 0 3417.79 3777.43 118.12 o 6 7 0 1832.01 1940.91 69.17 o 7 7 0 12549.93 12426.53 236.76 o 8 7 0 737.03 562.45 35.00 o 9 7 0 3815.72 3817.44 92.61 o 10 7 0 61.54 118.42 44.06 o 11 7 0 34820.83 34243.79 621.98 o 12 7 0 422.01 410.99 32.74 o 13 7 0 314.64 333.63 25.63 o 14 7 0 4425.08 4330.61 86.36 o 15 7 0 764.03 802.77 35.79 o 16 7 0 1867.92 1733.77 54.47 o 17 7 0 1.59 -25.71 28.89 o 18 7 0 310.65 321.22 39.03 o 19 7 0 364.30 425.92 41.64 o 20 7 0 853.47 927.27 52.42 o 21 7 0 795.21 692.17 38.60 o 22 7 0 719.65 686.02 61.15 o 0 8 0 614.15 732.28 46.00 o 1 8 0 2505.22 2801.75 92.96 o 2 8 0 10.12 21.95 26.31 o 3 8 0 9920.58 9314.08 243.69 o 4 8 0 10085.45 9741.41 198.60 o 5 8 0 7724.13 6828.91 155.34 o 6 8 0 7476.92 6763.17 156.08 o 7 8 0 10.98 8.90 30.50 o 8 8 0 2768.99 2831.64 68.13 o 9 8 0 561.55 671.22 31.86 o 10 8 0 1726.92 1501.49 40.58 o 11 8 0 2161.66 2413.79 46.83 o 12 8 0 300.12 265.87 25.17 o 13 8 0 542.96 630.10 35.55 o 14 8 0 15.60 14.19 26.09 o 15 8 0 810.93 918.42 38.66 o 16 8 0 1054.99 1162.56 41.96 o 17 8 0 2269.11 2232.49 64.27 o 18 8 0 7385.51 7066.65 120.55 o 19 8 0 2912.91 3093.91 78.43 o 20 8 0 615.99 555.54 34.92 o 21 8 0 396.15 322.57 31.04 o 1 9 0 249.77 458.90 35.29 o 2 9 0 5618.37 6060.16 131.18 o 3 9 0 907.35 898.17 38.20 o 4 9 0 3714.77 3550.26 75.03 o 5 9 0 1510.41 1501.94 46.59 o 6 9 0 3327.99 3319.66 74.76 o 7 9 0 660.44 798.34 30.90 o 8 9 0 11838.34 11494.48 159.70 o 9 9 0 1508.84 1308.68 32.06 o 10 9 0 2632.87 2500.81 47.34 o 11 9 0 8494.20 8398.53 108.03 o 12 9 0 196.79 225.36 24.99 o 13 9 0 615.22 695.86 29.39 o 14 9 0 2043.05 1982.93 43.62 o 15 9 0 662.08 536.99 42.80 o 16 9 0 0.44 -25.21 28.68 o 17 9 0 354.76 347.34 45.77 o 18 9 0 178.35 219.05 33.98 o 19 9 0 73.00 93.63 31.31 o 20 9 0 51.53 5.79 25.09 o 0 10 0 11755.07 11170.89 298.38 o 1 10 0 681.30 623.50 33.23 o 2 10 0 201.09 188.58 22.68 o 3 10 0 595.84 484.87 24.92 o 4 10 0 121.50 185.50 20.81 o 5 10 0 6021.24 6047.08 82.99 o 6 10 0 870.05 892.83 27.88 o 7 10 0 958.05 1025.00 29.22 o 8 10 0 40.04 98.88 21.97 o 9 10 0 705.14 725.00 34.24 o 10 10 0 1351.53 1345.40 35.21 o 11 10 0 137.12 209.44 25.24 o 12 10 0 129.72 174.71 30.05 o 13 10 0 2249.49 2331.22 54.33 o 14 10 0 213.19 250.68 31.62 o 15 10 0 1928.94 1723.98 88.23 o 16 10 0 0.89 -62.52 35.75 o 17 10 0 3875.53 3648.59 75.87 o 18 10 0 43.35 24.34 29.56 o 19 10 0 1071.62 996.80 51.42 o 1 11 0 5893.40 6173.25 120.82 o 2 11 0 2781.81 2894.41 74.41 o 3 11 0 18.99 21.34 21.47 o 4 11 0 5178.03 5518.41 80.98 o 5 11 0 161.77 221.36 22.57 o 6 11 0 370.18 443.10 26.08 o 7 11 0 961.29 953.31 28.44 o 8 11 0 982.20 1024.19 31.60 o 9 11 0 5343.44 5348.47 79.64 o 10 11 0 81.60 119.52 27.92 o 11 11 0 285.98 319.88 31.09 o 12 11 0 31.28 -19.97 32.56 o 13 11 0 98.63 75.57 29.00 o 14 11 0 1208.87 1199.19 39.65 o 15 11 0 548.16 536.48 34.43 o 16 11 0 1389.44 1258.51 50.19 o 17 11 0 909.44 964.29 43.88 o 0 12 0 854.86 989.72 59.34 o 1 12 0 381.18 397.19 37.13 o 2 12 0 224.71 268.97 35.24 o 3 12 0 308.46 293.41 37.07 o 4 12 0 612.45 657.74 30.26 o 5 12 0 14.02 23.20 23.64 o 6 12 0 1880.92 1865.63 46.29 o 7 12 0 482.42 435.87 29.81 o 8 12 0 205.14 179.28 31.07 o 9 12 0 108.31 133.46 26.07 o 10 12 0 368.62 396.68 31.94 o 11 12 0 320.36 375.90 29.00 o 12 12 0 296.78 417.15 29.05 o 13 12 0 1560.94 1571.47 51.73 o 14 12 0 627.43 504.52 30.88 o 15 12 0 636.02 589.81 42.40 o 16 12 0 625.53 415.76 38.78 o 1 13 0 449.40 451.46 42.12 o 2 13 0 150.95 212.69 39.53 o 3 13 0 189.31 175.25 39.58 o 4 13 0 323.07 383.96 44.78 o 5 13 0 794.19 923.45 47.84 o 6 13 0 4028.38 4114.53 85.58 o 7 13 0 104.27 142.92 27.04 o 8 13 0 21.90 109.65 27.37 o 9 13 0 565.48 623.12 32.14 o 10 13 0 3363.04 3678.86 177.05 o 11 13 0 613.37 589.03 36.53 o 12 13 0 195.64 172.27 28.22 o 13 13 0 72.11 8.80 48.31 o 0 14 0 867.61 767.73 78.57 o 1 14 0 110.71 169.47 39.85 o 2 14 0 234.52 233.03 38.48 o 3 14 0 43.11 83.12 36.96 o 4 14 0 303.80 323.32 42.80 o 5 14 0 3487.79 3611.12 136.81 o 6 14 0 80.52 226.47 46.60 o 7 14 0 966.04 1141.50 71.18 o 8 14 0 143.16 230.41 51.03 o 9 14 0 1098.20 1209.51 149.55 o 10 14 0 161.95 19.46 168.23 o 1 15 0 67.92 79.73 59.12 o 2 15 0 33.22 155.96 47.67 o 3 15 0 817.79 963.25 61.44 o 4 15 0 355.61 410.92 48.14 o 5 15 0 243.78 243.44 60.26 o 6 15 0 557.39 637.31 94.35 o -25 0 1 2309.96 2264.90 80.77 o -23 0 1 5955.59 6607.65 132.75 o -21 0 1 2582.82 2764.73 79.07 o -19 0 1 152.47 246.81 43.37 o -17 0 1 2234.91 2056.49 63.06 o -15 0 1 1392.45 1280.14 50.58 o -13 0 1 1054.69 1161.24 56.51 o -11 0 1 7204.93 6784.82 145.49 o -9 0 1 380.20 506.15 33.17 o -7 0 1 22834.98 24262.67 652.68 o -5 0 1 18662.21 21889.61 499.39 o -3 0 1 28051.48 26735.05 578.31 o -1 0 1 71.52 40.85 5.43 o 1 0 1 1282.45 2141.73 56.53 o 3 0 1 22928.60 24460.85 464.23 o 5 0 1 9666.62 10653.57 210.91 o 7 0 1 15128.23 15921.81 391.83 o 9 0 1 2703.12 2188.49 72.20 o 11 0 1 12895.46 11953.36 284.24 o 13 0 1 15866.86 14194.76 340.41 o 15 0 1 674.32 607.45 40.71 o 17 0 1 3916.69 4114.18 94.86 o 19 0 1 306.21 257.19 36.10 o 21 0 1 242.20 168.55 37.75 o 23 0 1 705.56 833.98 40.00 o 25 0 1 3703.35 3866.93 111.96 o -25 1 1 746.46 781.22 35.67 o -24 1 1 463.14 465.86 22.63 o -23 1 1 3.39 24.60 22.90 o -22 1 1 35.53 25.64 25.26 o -21 1 1 265.75 269.84 29.47 o -20 1 1 10.09 28.53 24.42 o -19 1 1 1423.32 1291.18 34.96 o -18 1 1 580.76 526.59 27.22 o -17 1 1 2890.95 2977.97 54.26 o -16 1 1 2504.54 2461.51 51.27 o -15 1 1 132.32 181.53 24.39 o -14 1 1 280.53 307.13 20.80 o -13 1 1 10202.34 8754.19 142.59 o -12 1 1 3102.77 3006.26 64.30 o -11 1 1 4111.37 4389.33 82.70 o -10 1 1 297.96 345.57 20.87 o -9 1 1 2455.24 2774.83 51.82 o -8 1 1 632.27 872.50 26.08 o -7 1 1 91942.17 93456.15 1251.34 o -6 1 1 34890.77 34769.74 417.60 o -5 1 1 440.74 706.15 19.31 o -4 1 1 82368.67 84515.66 998.83 o -3 1 1 109248.14 113868.64 1284.83 o -2 1 1 37853.38 40211.66 478.97 o -1 1 1 9205.88 7809.74 133.67 o 0 1 1 1722.45 1756.07 23.71 o 1 1 1 48056.95 46479.08 660.88 o 2 1 1 7635.11 7602.17 104.75 o 3 1 1 5501.95 4587.85 77.39 o 4 1 1 12186.83 12636.22 164.77 o 5 1 1 15036.79 15474.85 200.03 o 6 1 1 47752.54 50036.07 630.93 o 7 1 1 3876.28 4513.74 93.34 o 8 1 1 125.20 246.45 19.41 o 9 1 1 23914.97 23961.61 328.24 o 10 1 1 312.87 296.70 22.53 o 11 1 1 1764.41 1711.91 47.46 o 12 1 1 11033.05 10528.89 180.65 o 13 1 1 1527.20 1594.68 49.75 o 14 1 1 41.73 127.65 25.01 o 15 1 1 4083.66 3722.15 67.22 o 16 1 1 3038.67 2906.69 62.27 o 17 1 1 221.49 260.95 25.75 o 18 1 1 481.78 417.54 27.10 o 19 1 1 2304.92 2356.91 48.79 o 20 1 1 1381.88 1548.58 48.53 o 21 1 1 544.31 494.43 29.00 o 22 1 1 19.99 1.40 24.35 o 23 1 1 898.33 1003.98 27.49 o 24 1 1 340.49 320.28 26.73 o 25 1 1 99.55 90.77 24.99 o -25 2 1 36.01 100.30 28.78 o -24 2 1 554.39 628.27 34.23 o -23 2 1 4104.77 4342.05 66.27 o -22 2 1 239.51 241.36 25.41 o -21 2 1 71.99 59.85 25.67 o -20 2 1 2249.71 2188.91 46.01 o -19 2 1 248.02 153.69 25.12 o -18 2 1 331.69 279.89 23.70 o -17 2 1 4989.63 4885.68 73.62 o -16 2 1 406.00 393.09 28.38 o -15 2 1 6.91 6.32 21.88 o -14 2 1 3862.33 3789.02 88.65 o -13 2 1 7725.13 7880.52 149.21 o -12 2 1 289.45 255.88 24.60 o -11 2 1 19676.18 18918.06 308.59 o -10 2 1 12748.62 12735.35 210.29 o -9 2 1 24779.55 25771.34 382.11 o -8 2 1 1339.37 1015.85 29.12 o -7 2 1 31036.37 31626.36 500.09 o -6 2 1 4389.25 5163.60 69.70 o -5 2 1 156.14 221.19 12.52 o -4 2 1 7321.66 6962.79 88.05 o -3 2 1 4549.74 4874.90 62.05 o -2 2 1 160.03 138.23 9.31 o -1 2 1 80009.09 86568.66 1078.74 o 0 2 1 11628.94 12295.20 147.39 o 1 2 1 31196.02 29741.40 574.37 o 2 2 1 10027.79 10772.10 186.85 o 3 2 1 775.96 1015.24 20.60 o 4 2 1 4161.17 4742.55 66.87 o 5 2 1 16516.14 15942.85 206.82 o 6 2 1 8041.40 8826.39 127.65 o 7 2 1 1503.20 1407.03 36.96 o 8 2 1 3758.43 3902.74 60.32 o 9 2 1 13794.68 13948.45 229.30 o 10 2 1 10114.13 10309.58 174.09 o 11 2 1 4591.14 4824.13 100.52 o 12 2 1 2328.31 2217.28 63.56 o 13 2 1 12251.75 10613.50 163.86 o 14 2 1 3.60 -53.57 30.31 o 15 2 1 7.92 71.47 22.35 o 16 2 1 212.64 260.32 27.72 o 17 2 1 78.12 34.11 23.81 o 18 2 1 134.50 139.40 25.10 o 19 2 1 119.07 146.02 24.88 o 20 2 1 608.62 605.88 29.89 o 21 2 1 65.90 121.08 25.43 o 22 2 1 55.19 115.22 23.86 o 23 2 1 1439.91 1600.76 34.07 o 24 2 1 1636.04 1614.79 42.80 o 25 2 1 785.83 813.69 35.45 o -25 3 1 76.35 98.18 32.73 o -24 3 1 138.56 128.92 27.16 o -23 3 1 2580.66 2787.65 49.78 o -22 3 1 363.74 323.41 25.01 o -21 3 1 526.91 500.25 27.87 o -20 3 1 372.60 407.90 25.63 o -19 3 1 327.00 326.81 26.06 o -18 3 1 424.49 447.02 25.80 o -17 3 1 525.28 558.32 25.65 o -16 3 1 5361.45 5015.82 78.92 o -15 3 1 14240.41 13820.82 188.46 o -14 3 1 968.46 866.45 27.89 o -13 3 1 3866.17 3292.01 76.75 o -12 3 1 203.41 312.68 28.40 o -11 3 1 9162.78 9207.42 163.94 o -10 3 1 168.75 269.14 23.00 o -9 3 1 4963.59 4903.33 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