#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:56:59 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181898 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/98/2239874.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_2239874 _cell_angle_alpha 90.000 _cell_angle_beta 93.885 _cell_angle_gamma 90.000 _cell_length_a 16.4498 _cell_length_b 6.0691 _cell_length_c 21.6050 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.8360 _cod_data_source_file wm0002Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LS-199-2 IPDS2 -100DEGC NEW: I2/A' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.39 _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, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 0 505.56 449.48 26.44 o 4 0 0 9300.85 8335.43 734.80 o 6 0 0 6777.75 6490.64 169.13 o 8 0 0 1703.04 1532.93 121.42 o 10 0 0 1027.38 947.02 55.78 o 12 0 0 8924.75 9381.95 623.83 o 14 0 0 3974.94 4241.87 160.53 o 16 0 0 14.30 35.12 8.52 o 18 0 0 282.37 288.99 10.00 o 1 1 0 2944.49 2890.41 80.77 o 3 1 0 33572.90 35608.02 228.66 o 5 1 0 599.38 462.92 16.83 o 7 1 0 669.54 689.48 18.83 o 9 1 0 2939.79 2862.93 123.43 o 11 1 0 1219.03 1243.90 35.13 o 13 1 0 85.09 99.14 5.88 o 15 1 0 111.32 120.19 7.30 o 17 1 0 5.57 12.03 5.75 o 19 1 0 0.10 2.06 6.96 o 2 2 0 4029.44 3452.67 54.61 o 4 2 0 1.31 13.85 8.70 o 6 2 0 9302.12 8375.45 164.54 o 8 2 0 2474.20 2558.57 90.81 o 10 2 0 372.56 417.38 7.05 o 12 2 0 3100.09 3168.43 97.11 o 14 2 0 2877.19 3073.19 143.39 o 16 2 0 380.55 387.54 8.68 o 18 2 0 73.39 75.05 10.50 o 1 3 0 765.53 790.38 18.74 o 3 3 0 6420.26 7110.65 158.06 o 5 3 0 1100.46 846.92 24.94 o 7 3 0 200.93 232.30 7.91 o 9 3 0 1344.02 1384.98 80.49 o 11 3 0 2558.61 2733.05 116.55 o 13 3 0 6.13 8.05 6.19 o 15 3 0 33.65 46.84 6.53 o 17 3 0 7.06 8.15 7.29 o 0 4 0 1307.15 1252.26 17.23 o 2 4 0 352.56 381.38 7.86 o 4 4 0 32.14 64.05 7.25 o 6 4 0 5689.05 6388.84 150.43 o 8 4 0 1361.02 1452.33 62.69 o 10 4 0 170.88 191.88 6.32 o 12 4 0 18.02 12.23 7.00 o 14 4 0 162.80 132.40 6.08 o 16 4 0 3.26 -1.75 6.34 o 1 5 0 423.01 431.91 8.99 o 3 5 0 1581.19 1707.88 30.69 o 5 5 0 37.07 36.49 7.73 o 7 5 0 244.27 249.05 12.58 o 9 5 0 1.55 2.03 8.11 o 11 5 0 449.38 433.90 14.51 o 13 5 0 0.12 15.71 7.43 o 0 6 0 30.65 30.25 12.19 o 2 6 0 26.65 23.09 7.96 o 4 6 0 75.84 99.50 8.28 o 6 6 0 15.85 24.03 8.52 o 8 6 0 71.42 58.11 7.97 o 10 6 0 86.70 72.66 8.47 o 1 7 0 649.46 502.81 20.30 o 3 7 0 277.43 263.35 18.14 o 5 7 0 13.46 14.90 24.04 o -18 1 1 233.29 230.33 8.79 o -16 1 1 6.03 5.76 7.64 o -14 1 1 2116.66 2349.19 83.74 o -12 1 1 125.42 80.42 5.22 o -10 1 1 387.86 531.10 13.65 o -8 1 1 14711.53 14964.26 362.17 o -6 1 1 14280.56 12409.09 362.26 o -4 1 1 7192.81 7022.82 124.48 o -2 1 1 6478.58 6140.20 179.97 o 0 1 1 8289.67 7837.19 185.08 o 2 1 1 1822.25 1575.52 47.45 o 4 1 1 20.25 19.26 6.15 o 6 1 1 23317.94 22951.12 861.66 o 8 1 1 6858.73 6362.62 194.25 o 10 1 1 0.85 10.48 5.35 o 12 1 1 1485.48 1522.75 55.63 o 14 1 1 25.04 46.26 6.16 o 16 1 1 408.18 376.43 12.83 o 18 1 1 164.72 164.58 10.04 o -17 2 1 0.81 1.47 6.18 o -15 2 1 1475.35 1552.29 54.66 o -13 2 1 1909.99 1884.12 59.18 o -11 2 1 1592.48 1501.01 58.80 o -9 2 1 89.30 73.10 5.63 o -7 2 1 2.12 -2.51 6.88 o -5 2 1 672.72 680.54 20.16 o -3 2 1 2675.63 2740.11 97.17 o -1 2 1 52.26 44.91 6.91 o 1 2 1 7697.34 7190.72 244.14 o 3 2 1 6771.62 6496.31 110.03 o 5 2 1 4537.09 4384.90 184.26 o 7 2 1 355.02 396.45 9.42 o 9 2 1 617.04 600.61 16.34 o 11 2 1 316.45 330.21 12.14 o 13 2 1 0.07 4.31 5.69 o 15 2 1 253.61 280.21 9.44 o 17 2 1 907.37 842.85 27.94 o -16 3 1 17.42 24.07 5.86 o -14 3 1 1534.93 1731.52 33.36 o -12 3 1 2183.26 2233.80 65.70 o -10 3 1 2792.77 2967.70 76.10 o -8 3 1 232.81 237.96 7.90 o -6 3 1 147.81 134.15 7.31 o -4 3 1 115.44 132.26 7.78 o -2 3 1 16022.14 18930.95 151.73 o 0 3 1 9515.15 9174.04 83.04 o 2 3 1 795.56 832.49 21.65 o 4 3 1 27.15 36.71 8.04 o 6 3 1 2467.66 2563.79 67.63 o 8 3 1 199.60 222.60 6.58 o 10 3 1 408.34 390.54 15.24 o 12 3 1 79.69 92.96 8.77 o 14 3 1 445.76 431.23 19.09 o 16 3 1 43.52 44.75 5.81 o -15 4 1 63.00 51.97 7.36 o -13 4 1 99.34 106.70 6.69 o -11 4 1 426.33 472.03 16.09 o -9 4 1 1076.89 1135.53 54.83 o -7 4 1 379.76 399.40 14.87 o -5 4 1 2821.83 3047.18 88.35 o -3 4 1 943.38 931.40 15.67 o -1 4 1 307.53 359.39 10.21 o 1 4 1 541.95 444.00 7.87 o 3 4 1 1357.03 1399.19 43.56 o 5 4 1 231.04 239.58 7.57 o 7 4 1 1967.28 2149.04 55.48 o 9 4 1 413.16 416.96 16.44 o 11 4 1 451.87 470.40 9.09 o 13 4 1 0.49 2.68 6.44 o 15 4 1 607.76 514.70 23.09 o -14 5 1 283.88 255.83 13.24 o -12 5 1 0.40 1.10 7.46 o -10 5 1 870.13 821.59 36.18 o -8 5 1 134.01 153.43 7.75 o -6 5 1 73.35 63.54 6.96 o -4 5 1 70.17 73.61 8.58 o -2 5 1 70.60 74.78 7.62 o 0 5 1 742.97 690.32 19.87 o 2 5 1 199.37 224.33 8.10 o 4 5 1 276.41 269.82 9.25 o 6 5 1 36.72 35.83 11.26 o 8 5 1 173.53 167.11 13.94 o 10 5 1 59.92 68.32 9.05 o 12 5 1 439.27 457.30 20.81 o 14 5 1 41.21 47.04 8.29 o -11 6 1 3.87 12.15 17.96 o -9 6 1 126.19 115.43 8.45 o -7 6 1 444.62 390.11 17.72 o -5 6 1 339.98 372.80 22.18 o -3 6 1 855.31 853.06 29.06 o -1 6 1 218.21 220.18 15.55 o 1 6 1 16.11 20.11 7.96 o 3 6 1 50.35 49.00 7.54 o 5 6 1 965.53 897.13 47.69 o 7 6 1 351.85 324.91 15.92 o 9 6 1 1134.24 1054.85 18.14 o -4 7 1 98.30 91.54 10.74 o -2 7 1 330.47 287.13 28.94 o 0 7 1 203.08 232.93 19.56 o 2 7 1 534.07 386.64 22.38 o 4 7 1 5.42 5.36 9.99 o -18 0 2 5.81 22.70 8.09 o -16 0 2 165.81 162.83 9.13 o -14 0 2 3031.33 2896.55 132.14 o -12 0 2 898.42 1034.56 86.75 o -10 0 2 2229.18 2189.37 66.05 o -8 0 2 68.17 82.40 9.09 o -6 0 2 6636.35 6471.82 575.04 o -4 0 2 6709.41 6296.11 328.99 o -2 0 2 22744.79 28163.72 339.30 o 0 0 2 1674.20 1548.71 30.36 o 2 0 2 5317.73 4483.48 296.35 o 4 0 2 28523.07 28239.47 523.25 o 6 0 2 3695.80 3033.13 216.25 o 8 0 2 2659.50 3242.41 95.38 o 10 0 2 4839.60 6190.23 163.18 o 12 0 2 3317.60 3219.00 278.58 o 14 0 2 79.71 88.98 7.42 o 16 0 2 360.70 383.61 16.56 o 18 0 2 158.67 121.16 12.15 o -19 1 2 0.10 9.88 6.15 o -17 1 2 138.09 133.03 7.11 o -15 1 2 79.46 89.29 5.95 o -13 1 2 380.73 392.68 12.05 o -11 1 2 7.73 10.72 5.68 o -9 1 2 118.08 121.00 6.38 o -7 1 2 3657.23 3284.45 55.86 o -5 1 2 34673.82 36155.89 1842.49 o -3 1 2 9549.36 9073.18 320.83 o -1 1 2 0.18 4.83 10.22 o 1 1 2 81.01 75.03 10.62 o 3 1 2 3.05 5.59 7.68 o 5 1 2 2354.26 2231.01 61.32 o 7 1 2 2509.41 2264.53 54.82 o 9 1 2 2107.10 1975.17 34.91 o 11 1 2 36.61 25.53 5.05 o 13 1 2 180.50 187.40 6.17 o 15 1 2 25.46 28.55 6.75 o 17 1 2 0.29 0.88 5.39 o 19 1 2 0.74 -1.06 6.37 o -18 2 2 114.13 115.63 7.19 o -16 2 2 4.43 5.59 5.86 o -14 2 2 2.84 9.44 5.03 o -12 2 2 1109.74 1222.01 42.95 o -10 2 2 3.36 11.79 5.70 o -8 2 2 1604.63 1736.32 65.70 o -6 2 2 8328.27 8292.95 226.68 o -4 2 2 5505.63 5634.71 147.01 o -2 2 2 669.76 681.00 8.90 o 0 2 2 17970.83 18151.88 498.42 o 2 2 2 647.57 596.24 15.87 o 4 2 2 1671.79 1553.19 54.45 o 6 2 2 6218.26 5951.75 140.44 o 8 2 2 7.03 12.13 5.81 o 10 2 2 446.76 463.80 10.37 o 12 2 2 286.44 266.15 8.30 o 14 2 2 82.01 70.22 5.87 o 16 2 2 46.88 39.78 6.08 o 18 2 2 37.69 41.30 5.86 o -17 3 2 16.85 17.70 6.56 o -15 3 2 34.85 36.90 6.44 o -13 3 2 449.89 472.32 13.28 o -11 3 2 105.49 122.22 8.06 o -9 3 2 36.16 36.63 6.10 o -7 3 2 2599.40 2744.49 57.75 o -5 3 2 11089.65 11129.64 230.77 o -3 3 2 1343.02 1164.53 20.65 o -1 3 2 824.05 968.35 18.63 o 1 3 2 5.08 20.45 8.13 o 3 3 2 1647.91 1553.28 44.05 o 5 3 2 58.29 62.91 6.80 o 7 3 2 14444.79 15107.52 603.81 o 9 3 2 4720.29 4884.88 80.62 o 11 3 2 1190.06 1115.82 13.16 o 13 3 2 1077.76 1095.57 39.14 o 15 3 2 94.48 95.98 8.55 o 17 3 2 95.19 76.08 6.77 o -16 4 2 439.78 384.62 15.66 o -14 4 2 10.21 19.19 5.72 o -12 4 2 6.33 4.29 5.88 o -10 4 2 150.14 171.21 7.02 o -8 4 2 2761.72 3121.78 95.56 o -6 4 2 958.24 1014.28 36.19 o -4 4 2 1207.24 1102.58 19.14 o -2 4 2 7234.97 7840.55 97.89 o 0 4 2 375.69 443.67 12.47 o 2 4 2 9.45 20.16 7.13 o 4 4 2 2332.31 2263.90 64.86 o 6 4 2 6784.44 7206.07 125.89 o 8 4 2 861.04 851.60 22.00 o 10 4 2 1772.58 2015.51 47.60 o 12 4 2 107.56 115.49 6.21 o 14 4 2 51.57 54.41 5.91 o 16 4 2 3.33 -4.29 5.99 o -13 5 2 412.78 387.68 24.09 o -11 5 2 597.00 587.55 40.95 o -9 5 2 4.50 13.37 6.81 o -7 5 2 366.03 378.98 14.63 o -5 5 2 89.56 79.69 7.69 o -3 5 2 118.86 130.82 7.93 o -1 5 2 810.20 796.69 18.69 o 1 5 2 5744.73 6182.91 58.32 o 3 5 2 2236.59 2378.85 17.31 o 5 5 2 48.25 41.90 8.68 o 7 5 2 457.71 497.03 10.01 o 9 5 2 145.07 164.38 8.28 o 11 5 2 33.04 43.79 8.09 o 13 5 2 267.76 244.78 8.07 o -10 6 2 189.33 159.63 8.63 o -8 6 2 10.75 9.40 7.92 o -6 6 2 80.36 79.27 7.44 o -4 6 2 561.72 483.94 20.74 o -2 6 2 3.11 16.73 8.88 o 0 6 2 3.22 4.56 8.80 o 2 6 2 149.31 139.02 8.21 o 4 6 2 556.21 548.31 20.51 o 6 6 2 4.86 -6.96 10.79 o 8 6 2 120.73 88.25 10.81 o 10 6 2 9.21 11.63 8.52 o -5 7 2 11.43 5.39 18.70 o -3 7 2 11.99 5.91 11.33 o -1 7 2 269.26 210.48 15.04 o 1 7 2 511.17 436.30 21.84 o 3 7 2 508.76 447.04 20.54 o -18 1 3 1101.30 1151.98 36.19 o -16 1 3 486.00 532.11 17.73 o -14 1 3 1265.08 1539.31 23.66 o -12 1 3 1855.11 1882.96 69.46 o -10 1 3 762.34 639.04 30.63 o -8 1 3 4461.21 4425.28 107.92 o -6 1 3 102.50 91.84 7.80 o -2 1 3 8074.21 8474.57 262.88 o 0 1 3 2985.72 2682.84 42.67 o 2 1 3 15154.04 13530.53 468.73 o 4 1 3 1612.43 1299.55 13.05 o 6 1 3 5571.19 5118.58 96.52 o 8 1 3 5845.02 6038.96 105.86 o 10 1 3 5814.00 5656.06 157.36 o 12 1 3 196.02 186.41 5.38 o 14 1 3 409.05 481.89 11.61 o 16 1 3 280.00 286.14 9.11 o 18 1 3 5.24 10.17 5.20 o -17 2 3 2.35 -0.30 5.98 o -15 2 3 3489.17 3825.27 83.36 o -13 2 3 744.03 709.11 23.48 o -11 2 3 1261.46 1231.48 33.06 o -9 2 3 132.22 148.27 5.83 o -7 2 3 3108.42 3309.38 113.52 o -5 2 3 3854.14 4164.09 138.03 o -3 2 3 543.45 506.92 9.74 o -1 2 3 14066.79 13731.30 132.20 o 1 2 3 20743.22 18805.89 554.35 o 3 2 3 10710.14 10573.56 254.95 o 5 2 3 46.42 76.08 8.97 o 7 2 3 92.25 121.07 8.13 o 9 2 3 1285.90 1337.58 19.69 o 11 2 3 0.54 11.78 5.45 o 13 2 3 1446.73 1476.88 77.44 o 15 2 3 1184.94 1225.09 35.06 o 17 2 3 149.10 139.40 8.16 o -16 3 3 57.24 53.28 7.46 o -14 3 3 417.59 409.09 19.57 o -12 3 3 665.29 759.36 18.34 o -10 3 3 2208.32 2185.64 74.93 o -8 3 3 6.00 21.78 7.23 o -6 3 3 645.72 711.43 18.38 o -4 3 3 450.36 443.92 15.44 o -2 3 3 134.46 131.39 8.90 o 0 3 3 6056.80 6092.56 100.68 o 2 3 3 4529.47 4365.98 180.19 o 4 3 3 3451.33 3311.43 147.28 o 6 3 3 1073.51 1251.37 30.97 o 8 3 3 399.63 346.00 12.46 o 10 3 3 123.89 144.43 10.30 o 12 3 3 3268.17 3421.26 62.72 o 14 3 3 6.68 33.28 5.90 o 16 3 3 1157.03 1148.21 23.03 o -15 4 3 25.16 23.43 6.36 o -13 4 3 692.33 765.48 26.33 o -11 4 3 309.67 335.33 12.89 o -9 4 3 484.78 553.43 27.80 o -7 4 3 2649.38 2641.91 48.19 o -5 4 3 1509.21 1526.77 61.19 o -3 4 3 129.43 146.61 6.78 o -1 4 3 4794.57 4906.94 115.33 o 1 4 3 2268.93 2113.08 65.12 o 3 4 3 540.56 577.92 9.36 o 5 4 3 950.34 1017.07 35.88 o 7 4 3 414.88 359.46 17.54 o 9 4 3 1813.38 2002.89 57.85 o 11 4 3 32.93 32.66 6.60 o 13 4 3 243.71 245.88 9.63 o 15 4 3 126.24 117.28 7.14 o -14 5 3 27.89 21.74 7.06 o -12 5 3 0.03 12.89 6.86 o -10 5 3 414.38 471.81 24.42 o -8 5 3 266.72 230.21 16.10 o -6 5 3 0.63 10.71 6.37 o -4 5 3 59.54 48.64 6.83 o -2 5 3 525.95 565.43 9.55 o 0 5 3 1051.37 1123.36 18.44 o 2 5 3 1061.74 1134.45 47.02 o 4 5 3 603.66 638.03 26.72 o 6 5 3 29.91 57.55 11.15 o 8 5 3 2.17 4.53 6.41 o 10 5 3 425.46 407.41 23.37 o 12 5 3 475.48 438.93 28.97 o -9 6 3 137.53 130.63 7.75 o -7 6 3 1503.09 1437.98 56.73 o -5 6 3 3177.06 3114.34 148.56 o -3 6 3 0.18 6.94 7.21 o -1 6 3 73.63 95.96 9.18 o 1 6 3 52.87 61.67 10.09 o 3 6 3 432.70 429.44 11.45 o 5 6 3 2202.77 2150.42 87.37 o 7 6 3 1273.76 1194.52 33.11 o 9 6 3 319.18 287.56 20.40 o -4 7 3 197.66 178.31 13.27 o -2 7 3 276.19 266.05 15.13 o 0 7 3 3.13 0.38 13.67 o 2 7 3 737.06 728.50 42.08 o 4 7 3 284.77 241.25 49.45 o -18 0 4 0.15 4.85 9.55 o -16 0 4 105.55 114.12 10.57 o -14 0 4 322.68 313.74 21.17 o -12 0 4 4553.48 4359.03 364.34 o -10 0 4 15156.74 13058.00 915.43 o -8 0 4 645.83 685.80 24.54 o -6 0 4 2753.19 2416.64 211.60 o -4 0 4 1032.82 990.78 20.53 o -2 0 4 11194.82 12328.73 119.81 o 0 0 4 231.16 282.80 20.53 o 4 0 4 46826.58 49964.17 543.16 o 6 0 4 590.96 630.15 44.80 o 8 0 4 4915.30 4945.06 151.54 o 10 0 4 419.29 586.60 17.69 o 12 0 4 5.45 28.10 6.78 o 14 0 4 1691.87 1657.45 164.88 o 16 0 4 2898.81 2720.84 110.79 o 18 0 4 132.37 121.43 9.00 o -19 1 4 575.73 500.83 16.10 o -17 1 4 230.68 249.52 7.46 o -15 1 4 27.43 40.41 6.19 o -13 1 4 24.53 30.20 5.99 o -11 1 4 182.14 240.54 10.07 o -9 1 4 2488.62 2497.08 90.86 o -7 1 4 4986.26 4544.53 215.54 o -5 1 4 301.61 226.00 9.03 o -3 1 4 20125.44 21627.55 867.29 o -1 1 4 20773.71 21974.14 368.89 o 1 1 4 3238.61 3073.02 48.31 o 3 1 4 704.82 569.13 18.83 o 5 1 4 138.04 166.52 11.88 o 7 1 4 9914.97 9513.91 296.89 o 9 1 4 376.09 389.18 9.55 o 11 1 4 397.82 387.29 13.00 o 13 1 4 394.17 415.05 8.83 o 15 1 4 22.67 25.88 5.67 o 17 1 4 1.48 0.18 5.19 o 19 1 4 4.47 6.05 12.39 o -18 2 4 499.36 459.29 15.95 o -16 2 4 4.18 7.49 6.33 o -14 2 4 854.17 828.31 32.32 o -12 2 4 1447.92 1506.34 53.75 o -10 2 4 2127.99 2078.88 83.59 o -8 2 4 1259.55 1273.17 43.25 o -6 2 4 704.22 836.42 14.58 o -4 2 4 553.02 442.01 14.04 o -2 2 4 229.25 226.96 10.16 o 0 2 4 1466.24 1351.11 35.52 o 2 2 4 25480.26 24689.24 515.63 o 4 2 4 705.85 638.34 14.63 o 6 2 4 347.96 392.14 7.41 o 8 2 4 3049.98 2938.66 64.15 o 10 2 4 2184.88 2269.97 62.64 o 12 2 4 11.32 17.77 5.80 o 14 2 4 430.95 453.78 21.66 o 16 2 4 812.29 765.12 28.67 o 18 2 4 0.28 5.28 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