#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:38:30 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181911 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/10/2241063.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_2241063 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 25.3756 _cell_length_b 25.3756 _cell_length_c 9.6397 _exptl_crystal_F_000 2496.00 _reflns_d_resolution_high 0.7830 _cod_data_source_file fk2090Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3000 in I-4 No82' _shelx_refln_list_code 4 _shelx_f_calc_maximum 530.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+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 2 0 31864.89 21341.76 329.17 o -1 3 0 1136.16 978.41 37.73 o 1 3 0 26.50 73.86 28.56 o 3 3 0 1137.40 1034.82 36.25 o -2 4 0 39914.62 36456.71 341.43 o 0 4 0 281227.84 174405.47 6842.22 o 2 4 0 92370.23 84250.13 856.73 o 4 4 0 221150.55 205746.30 3207.75 o -3 5 0 74.12 71.57 19.89 o -1 5 0 317.33 322.15 18.74 o 1 5 0 1044.81 1029.20 33.61 o 3 5 0 3.83 42.02 18.28 o 5 5 0 626.91 618.89 29.13 o -4 6 0 738.24 616.80 37.32 o -2 6 0 453.36 424.37 21.93 o 0 6 0 21838.83 20248.25 228.52 o 2 6 0 112982.09 105672.75 1144.61 o 4 6 0 5285.52 4913.90 85.56 o 6 6 0 5767.46 5916.40 117.55 o -5 7 0 250.81 301.04 28.70 o -3 7 0 213.47 171.05 20.58 o -1 7 0 3.76 26.78 20.31 o 1 7 0 2.05 5.37 26.39 o 3 7 0 25.78 1.64 17.30 o 5 7 0 185.12 186.01 26.55 o 7 7 0 83.30 78.31 18.88 o -6 8 0 23924.49 25420.26 516.57 o -4 8 0 24.59 -16.92 20.07 o -2 8 0 11952.41 11496.06 137.00 o 0 8 0 1778.66 1789.55 61.80 o 2 8 0 234.54 158.63 34.28 o 4 8 0 27633.38 27091.40 413.15 o 6 8 0 8653.22 8036.53 145.88 o 8 8 0 572.51 552.04 38.41 o -7 9 0 421.44 421.60 39.76 o -5 9 0 188.39 205.78 23.75 o -3 9 0 1111.37 1186.58 41.77 o -1 9 0 591.80 587.15 33.53 o 1 9 0 1199.90 1235.87 45.16 o 3 9 0 335.96 302.38 24.74 o 5 9 0 1601.06 1693.91 48.66 o 7 9 0 2140.86 2040.01 64.80 o 9 9 0 5.93 34.13 27.95 o -8 10 0 16593.58 16884.37 273.97 o -6 10 0 22360.07 21526.86 419.19 o -4 10 0 646.77 664.89 33.89 o -2 10 0 30112.29 31088.06 475.06 o 0 10 0 2307.06 2150.45 67.04 o 2 10 0 9817.99 10247.41 163.66 o 4 10 0 329.23 387.02 31.69 o 6 10 0 6606.71 6373.31 133.56 o 8 10 0 1153.59 1066.11 49.03 o 10 10 0 1101.49 1034.47 58.26 o -9 11 0 2076.19 2214.00 79.79 o -7 11 0 1236.82 1117.09 64.51 o -5 11 0 17.31 38.63 22.51 o -3 11 0 24.73 17.44 20.63 o -1 11 0 1145.80 1207.17 54.66 o 1 11 0 20.97 21.13 26.00 o 3 11 0 3852.90 3823.06 124.57 o 5 11 0 34.74 61.54 27.47 o 7 11 0 320.94 305.64 31.97 o 9 11 0 33.97 68.10 38.44 o 11 11 0 536.31 594.95 71.52 o -10 12 0 2606.16 2488.49 99.58 o -8 12 0 200.39 202.90 26.66 o -6 12 0 15405.07 14845.25 238.96 o -4 12 0 333.85 448.91 36.79 o -2 12 0 15085.54 14248.29 244.88 o 0 12 0 7719.61 7864.46 179.23 o 2 12 0 241.85 280.31 35.44 o 4 12 0 949.61 883.14 76.32 o 6 12 0 799.25 747.33 41.68 o 8 12 0 328.83 480.57 55.97 o 10 12 0 30.61 62.51 36.19 o 12 12 0 1276.83 1240.13 66.13 o -11 13 0 1891.17 1884.29 118.53 o -9 13 0 609.45 594.28 42.81 o -7 13 0 952.22 880.07 50.69 o -5 13 0 1239.63 1289.61 62.12 o -3 13 0 1.07 1.51 28.73 o -1 13 0 373.59 332.97 38.96 o 1 13 0 1583.76 1586.35 65.79 o 3 13 0 555.14 581.00 46.56 o 5 13 0 170.41 136.69 26.73 o 7 13 0 845.50 833.74 48.29 o 9 13 0 372.93 299.87 70.72 o 11 13 0 2437.75 2575.47 100.66 o 13 13 0 4773.64 4661.67 157.36 o -12 14 0 9439.92 9827.46 307.96 o -10 14 0 686.47 498.83 54.28 o -8 14 0 20155.83 21084.23 348.86 o -6 14 0 14.65 -14.91 38.97 o -4 14 0 12055.34 12389.06 257.44 o -2 14 0 2243.86 2335.42 87.58 o 0 14 0 11874.94 11837.17 311.05 o 2 14 0 261.51 235.87 35.74 o 4 14 0 394.52 522.75 42.50 o 6 14 0 236.21 157.51 42.83 o 8 14 0 1273.29 1226.02 79.23 o 10 14 0 4598.20 4706.27 164.14 o 12 14 0 9374.82 9568.84 233.04 o 14 14 0 14061.79 14045.13 307.06 o -13 15 0 9317.92 9190.89 168.67 o -11 15 0 7187.58 7261.74 197.32 o -9 15 0 2747.08 2503.97 106.38 o -7 15 0 1589.59 1672.63 87.40 o -5 15 0 351.05 335.42 54.68 o -3 15 0 31.29 51.43 33.71 o -1 15 0 932.83 889.43 59.89 o 1 15 0 2637.35 2601.73 90.01 o 3 15 0 153.88 161.81 34.40 o 5 15 0 5512.89 5309.87 140.63 o 7 15 0 362.43 382.19 38.70 o 9 15 0 3785.06 3831.04 145.99 o 11 15 0 162.12 73.08 52.96 o 13 15 0 1019.84 1010.33 96.99 o 15 15 0 333.40 484.87 68.05 o -14 16 0 2728.49 2754.02 110.03 o -12 16 0 20623.83 19717.25 446.58 o -10 16 0 16806.75 16464.84 333.78 o -8 16 0 1450.92 1494.48 86.74 o -6 16 0 3757.54 3706.89 138.01 o -4 16 0 9086.65 9235.01 249.14 o -2 16 0 33.62 42.43 38.65 o 0 16 0 381.19 440.96 42.10 o 2 16 0 218.06 189.97 35.13 o 4 16 0 264.27 381.04 42.28 o 6 16 0 2774.78 2965.60 103.20 o 8 16 0 92.04 85.03 25.34 o 10 16 0 6550.83 6716.88 204.91 o 12 16 0 15679.41 15372.21 352.80 o 14 16 0 5661.33 5496.43 155.94 o 16 16 0 4622.33 4500.25 170.63 o -15 17 0 545.59 519.60 75.54 o -13 17 0 63.88 30.31 67.58 o -11 17 0 3554.26 3726.13 145.79 o -9 17 0 148.46 119.70 48.47 o -7 17 0 1991.15 1874.22 97.85 o -5 17 0 1434.17 1280.78 103.05 o -3 17 0 182.35 119.35 44.60 o -1 17 0 1505.32 1562.91 78.01 o 1 17 0 147.65 149.98 37.37 o 3 17 0 3576.98 3672.46 114.32 o 5 17 0 38.37 19.54 35.12 o 7 17 0 15.80 57.73 30.66 o 9 17 0 180.13 182.71 53.36 o 11 17 0 8739.10 9074.34 250.80 o 13 17 0 1099.01 996.07 81.27 o 15 17 0 2411.26 2307.64 121.17 o 17 17 0 525.88 482.13 104.87 o -16 18 0 137.54 124.46 67.16 o -14 18 0 3860.12 3967.61 188.58 o -12 18 0 3681.93 3639.30 178.58 o -10 18 0 15505.71 15166.94 332.89 o -8 18 0 5820.05 5872.08 177.79 o -6 18 0 11321.99 10933.22 270.65 o -4 18 0 1229.04 1098.31 93.74 o -2 18 0 11348.82 10168.38 239.48 o 0 18 0 1279.27 1277.03 71.67 o 2 18 0 2662.66 2736.64 102.10 o 4 18 0 2402.62 2490.01 89.65 o 6 18 0 1740.92 1847.34 83.90 o 8 18 0 17490.08 16139.78 302.51 o 10 18 0 439.23 421.79 57.30 o 12 18 0 5994.77 5988.26 203.50 o 14 18 0 11.44 56.40 46.13 o 16 18 0 183.18 178.77 64.75 o 18 18 0 1179.52 1375.35 114.18 o -17 19 0 2117.34 2059.67 133.88 o -15 19 0 49.42 198.50 74.36 o -13 19 0 6093.05 5741.36 236.25 o -11 19 0 89.68 38.92 47.47 o -9 19 0 8950.36 8776.04 245.64 o -7 19 0 1429.75 1455.55 103.18 o -5 19 0 3113.64 3182.52 155.06 o -3 19 0 2883.50 2678.06 141.23 o -1 19 0 5130.77 5243.01 149.63 o 1 19 0 1010.03 907.69 65.89 o 3 19 0 43.78 28.96 47.98 o 5 19 0 3370.14 3418.69 154.76 o 7 19 0 937.40 983.34 79.96 o 9 19 0 179.87 160.78 89.94 o 11 19 0 382.71 595.64 68.36 o 13 19 0 598.96 639.78 76.37 o 15 19 0 326.28 357.68 101.74 o 17 19 0 364.36 327.66 79.16 o 19 19 0 180.77 91.11 92.02 o -18 20 0 583.38 731.54 115.92 o -16 20 0 494.76 518.76 90.51 o -14 20 0 2691.96 3093.24 179.50 o -12 20 0 1.67 -57.33 62.36 o -10 20 0 47.46 5.82 53.76 o -8 20 0 430.92 367.86 62.83 o -6 20 0 7.87 -30.81 58.00 o -4 20 0 7896.84 7697.15 231.39 o -2 20 0 1248.55 1236.83 75.78 o 0 20 0 690.68 791.30 66.15 o 2 20 0 5897.41 6049.30 165.25 o 4 20 0 119.11 48.80 54.89 o 6 20 0 1234.96 1086.84 81.55 o 8 20 0 251.67 229.73 101.30 o 10 20 0 7621.09 7066.06 304.39 o 12 20 0 789.92 697.46 80.14 o 14 20 0 3393.36 3432.83 192.41 o 16 20 0 3786.28 4040.18 212.02 o 18 20 0 44.50 -42.93 103.76 o 20 20 0 301.10 377.39 114.68 o -19 21 0 153.00 117.51 99.23 o -17 21 0 172.05 107.15 84.54 o -15 21 0 148.67 21.48 77.84 o -13 21 0 125.08 49.63 70.12 o -11 21 0 325.35 413.43 65.57 o -9 21 0 7582.65 7437.86 259.68 o -7 21 0 231.36 138.81 55.84 o -5 21 0 129.94 202.28 77.15 o -3 21 0 2647.41 2681.58 142.00 o -1 21 0 1793.51 1751.10 98.50 o 1 21 0 1049.48 1122.75 87.56 o 3 21 0 1756.46 1765.07 97.08 o 5 21 0 1083.08 1179.03 88.36 o 7 21 0 3163.44 3105.66 137.32 o 9 21 0 132.47 115.43 87.91 o 11 21 0 2236.51 2170.50 205.21 o 13 21 0 49.33 -6.91 86.90 o 15 21 0 752.37 536.19 96.01 o 17 21 0 367.94 410.08 125.58 o 19 21 0 336.40 359.43 107.89 o 21 21 0 121.42 -41.73 111.17 o -20 22 0 1632.92 1699.50 187.56 o -18 22 0 0.37 132.46 110.43 o -16 22 0 313.87 326.76 93.22 o -14 22 0 66.31 72.91 84.63 o -12 22 0 1048.61 1097.10 117.15 o -10 22 0 4.61 65.11 65.47 o -8 22 0 4612.10 4753.44 210.42 o -6 22 0 14367.97 13850.75 339.66 o -4 22 0 2938.40 2885.93 147.16 o -2 22 0 10019.82 9700.92 238.56 o 0 22 0 9105.87 9147.90 233.38 o 2 22 0 1538.11 1625.46 99.30 o 4 22 0 407.62 431.70 62.35 o 6 22 0 8629.70 8265.09 245.83 o 8 22 0 3222.84 3131.77 177.30 o 10 22 0 2748.29 2892.78 171.17 o 12 22 0 1448.94 1550.14 212.82 o 14 22 0 226.01 371.36 90.11 o 16 22 0 91.22 -5.12 84.84 o 18 22 0 56.92 -28.54 110.59 o 20 22 0 1173.14 1363.52 171.77 o 22 22 0 335.82 282.26 177.07 o -21 23 0 92.99 -28.21 124.56 o -19 23 0 56.68 124.09 221.05 o -17 23 0 323.76 383.64 95.65 o -15 23 0 0.27 14.46 76.77 o -13 23 0 9.96 4.20 81.36 o -11 23 0 463.26 437.43 98.01 o -9 23 0 1950.96 1650.30 131.81 o -7 23 0 1472.33 1588.89 130.81 o -5 23 0 377.71 528.88 86.65 o -3 23 0 586.57 546.98 79.62 o -1 23 0 853.08 783.32 73.69 o 1 23 0 237.35 266.49 57.18 o 3 23 0 1374.58 1272.57 82.27 o 5 23 0 255.36 258.35 69.79 o 7 23 0 348.37 331.91 80.89 o 9 23 0 661.11 685.19 117.91 o 11 23 0 809.02 816.51 113.63 o 13 23 0 88.33 291.78 106.14 o 15 23 0 78.50 64.71 121.51 o 17 23 0 111.21 35.69 92.22 o 19 23 0 588.95 670.42 136.79 o 21 23 0 155.59 266.99 120.29 o -20 24 0 436.25 341.64 112.27 o -18 24 0 1458.02 1711.94 195.94 o -16 24 0 455.95 372.40 112.77 o -14 24 0 482.28 356.20 145.23 o -12 24 0 70.70 126.97 115.08 o -10 24 0 0.82 84.79 80.27 o -8 24 0 1510.66 1409.35 148.72 o -6 24 0 245.38 153.84 80.81 o -4 24 0 2428.58 2292.85 151.70 o -2 24 0 2965.18 3272.12 160.27 o 0 24 0 35.15 3.39 68.03 o 2 24 0 221.82 223.55 63.16 o 4 24 0 425.23 329.28 72.77 o 6 24 0 0.06 61.84 69.78 o 8 24 0 1436.70 1461.63 131.28 o 10 24 0 44.41 43.05 86.55 o 12 24 0 536.60 770.77 138.03 o 14 24 0 112.29 281.12 109.64 o 16 24 0 759.08 633.64 113.97 o 18 24 0 139.78 193.29 126.84 o 20 24 0 0.13 71.78 122.21 o -19 25 0 213.32 197.50 109.37 o -17 25 0 142.21 196.04 160.19 o -15 25 0 187.54 416.98 97.82 o -13 25 0 45.29 122.66 100.35 o -11 25 0 152.69 151.23 114.09 o -9 25 0 13.17 -98.68 81.55 o -7 25 0 57.97 136.65 72.75 o -5 25 0 838.32 672.91 85.40 o -3 25 0 483.14 440.25 80.10 o -1 25 0 998.31 951.69 95.05 o 1 25 0 0.31 -5.64 70.26 o 3 25 0 894.56 943.00 95.21 o 5 25 0 232.79 261.81 77.21 o 7 25 0 322.74 263.33 76.91 o 9 25 0 171.68 183.27 78.18 o 11 25 0 55.74 -70.89 137.26 o 13 25 0 1.33 -71.38 95.22 o 15 25 0 257.73 354.86 106.44 o 17 25 0 79.46 175.15 98.12 o 19 25 0 343.14 229.40 115.23 o -18 26 0 0.20 -17.34 141.91 o -16 26 0 209.85 160.54 126.49 o -14 26 0 366.42 516.09 110.78 o -12 26 0 54.36 158.72 81.92 o -10 26 0 76.97 111.53 82.35 o -8 26 0 424.13 573.06 124.69 o -6 26 0 104.41 143.94 91.38 o -4 26 0 2733.12 2408.86 161.19 o -2 26 0 80.48 28.10 75.86 o 0 26 0 2380.77 2539.29 192.26 o 2 26 0 27.17 93.11 73.89 o 4 26 0 1277.81 1285.23 127.07 o 6 26 0 145.06 73.64 64.63 o 8 26 0 68.84 28.36 130.61 o 10 26 0 29.52 64.72 90.25 o 12 26 0 1772.83 1948.10 186.38 o 14 26 0 122.13 233.96 119.15 o 16 26 0 81.80 -2.76 119.93 o 18 26 0 475.95 207.48 110.93 o -17 27 0 123.13 244.12 142.80 o -15 27 0 846.01 1038.15 125.78 o -13 27 0 21.54 -147.82 98.54 o -11 27 0 186.94 242.86 86.66 o -9 27 0 0.64 -122.65 97.40 o -7 27 0 559.83 579.90 98.86 o -5 27 0 67.94 126.71 64.91 o -3 27 0 0.00 76.22 124.47 o -1 27 0 147.51 72.67 79.71 o 1 27 0 6.39 -129.07 86.05 o 3 27 0 231.47 248.15 76.55 o 5 27 0 308.79 205.90 82.76 o 7 27 0 58.29 33.08 75.91 o 9 27 0 1.00 34.32 102.79 o 11 27 0 35.04 180.59 97.35 o 13 27 0 482.10 475.44 133.54 o 15 27 0 328.54 197.19 151.59 o 17 27 0 0.00 172.41 113.71 o -16 28 0 1579.52 1200.94 189.19 o -14 28 0 98.16 30.04 102.43 o -12 28 0 122.25 19.19 87.12 o -10 28 0 96.54 45.15 89.86 o -8 28 0 112.22 57.95 130.88 o -6 28 0 1068.81 1003.79 135.15 o -4 28 0 732.27 699.51 111.33 o -2 28 0 36.20 -16.33 75.86 o 0 28 0 970.03 762.15 113.32 o 2 28 0 194.54 196.74 85.33 o 4 28 0 64.26 23.53 106.60 o 6 28 0 289.00 119.65 85.02 o 8 28 0 6.86 82.99 113.13 o 10 28 0 974.73 1307.57 166.54 o 12 28 0 76.87 26.53 113.31 o 14 28 0 267.27 328.08 129.09 o 16 28 0 266.36 427.78 256.62 o -13 29 0 246.84 89.68 153.51 o -11 29 0 2.94 153.77 96.09 o -9 29 0 85.71 26.80 85.76 o -7 29 0 30.43 -30.89 133.13 o -5 29 0 165.02 159.22 90.47 o -3 29 0 0.50 -150.27 100.18 o -1 29 0 270.10 379.68 111.62 o 1 29 0 75.42 165.98 110.18 o 3 29 0 294.34 414.52 117.59 o 5 29 0 722.44 579.67 157.19 o 7 29 0 766.71 1124.23 184.76 o 9 29 0 34.14 51.08 117.64 o 11 29 0 429.33 366.75 132.82 o 13 29 0 619.81 417.85 118.23 o -12 30 0 132.43 127.92 149.55 o -10 30 0 189.43 -27.43 114.02 o -8 30 0 105.20 189.94 116.95 o -6 30 0 140.76 241.43 125.36 o -4 30 0 128.41 299.26 127.79 o -2 30 0 137.46 255.57 146.55 o 0 30 0 1044.26 1043.89 205.28 o 2 30 0 578.79 435.24 121.82 o 4 30 0 36.51 115.20 111.05 o 6 30 0 695.68 974.30 163.72 o 8 30 0 315.33 297.90 138.85 o 10 30 0 1669.99 2178.12 260.00 o -9 31 0 46.80 79.95 154.08 o -7 31 0 106.54 -39.34 145.70 o -5 31 0 25.65 12.34 119.82 o -3 31 0 10.67 54.37 133.49 o -1 31 0 2850.53 3066.51 253.14 o 1 31 0 28.41 -50.47 108.40 o 3 31 0 630.46 721.30 146.68 o 5 31 0 0.95 135.86 116.35 o 7 31 0 1.16 14.10 223.48 o 9 31 0 616.60 311.37 256.62 o -4 32 0 31.28 148.85 166.38 o -2 32 0 16.50 38.28 218.03 o 0 32 0 177.88 3.51 145.15 o 2 32 0 700.48 503.70 193.97 o 4 32 0 279.84 452.19 202.70 o 1 0 1 7054.18 4886.72 90.93 o 3 0 1 701.36 694.74 23.82 o 5 0 1 31443.51 29190.94 255.67 o 7 0 1 5417.19 5177.29 80.34 o 9 0 1 11704.13 11838.64 157.43 o 11 0 1 5390.96 5715.60 102.00 o 13 0 1 7073.99 7528.88 164.94 o 15 0 1 1813.47 1758.13 72.32 o 17 0 1 1898.57 1988.06 81.71 o 19 0 1 313.17 367.03 46.61 o 21 0 1 1680.37 1677.65 96.50 o 23 0 1 1278.86 1162.82 83.91 o 25 0 1 1232.32 1177.85 110.36 o 27 0 1 457.01 397.42 131.55 o 29 0 1 711.61 667.73 133.34 o 31 0 1 86.78 219.92 119.74 o -32 1 1 705.83 714.77 224.43 o -30 1 1 39.26 150.71 109.30 o -28 1 1 55.44 136.19 105.28 o -26 1 1 299.88 365.14 93.45 o -24 1 1 1382.50 1392.62 104.31 o -22 1 1 905.95 911.35 74.42 o -20 1 1 2369.07 2460.23 101.18 o -18 1 1 1186.86 1286.78 66.94 o -16 1 1 423.12 373.69 38.90 o -14 1 1 2087.65 2412.01 78.66 o -12 1 1 6274.29 6533.64 127.44 o -10 1 1 15190.55 16016.86 214.70 o -8 1 1 82.48 85.17 21.08 o -6 1 1 333.99 371.35 28.87 o -4 1 1 3068.33 2666.12 47.95 o -2 1 1 5333.71 4819.33 117.64 o 0 1 1 7053.62 4745.23 100.53 o 2 1 1 30332.50 22313.49 1952.06 o 4 1 1 2982.39 2714.24 49.44 o 6 1 1 6393.47 6073.70 82.55 o 8 1 1 3666.51 3244.52 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