#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:54:21 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181895 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/95/2239568.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_2239568 _cell_angle_alpha 90.000 _cell_angle_beta 102.291 _cell_angle_gamma 90.000 _cell_length_a 12.5230 _cell_length_b 10.6990 _cell_length_c 18.9302 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.6997 _cod_data_source_file rk2428Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Bun19 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 367.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 3285.73 3101.51 151.55 o 4 0 0 537.50 380.70 68.78 o 6 0 0 2516.64 2808.46 194.13 o 8 0 0 37.61 69.67 67.64 o 10 0 0 9.04 47.33 68.76 o 12 0 0 2714.31 2046.99 238.68 o 14 0 0 1071.22 1190.49 198.33 o 16 0 0 17.12 14.23 106.06 o 1 1 0 29294.15 28030.62 653.08 o 2 1 0 437.34 402.93 31.90 o 3 1 0 7854.05 7793.37 183.61 o 4 1 0 1321.13 1359.86 46.73 o 5 1 0 573.27 596.76 53.26 o 6 1 0 5276.90 5155.21 171.17 o 7 1 0 1157.66 1160.99 85.33 o 8 1 0 3264.22 3140.72 162.04 o 9 1 0 509.28 457.22 82.63 o 10 1 0 125.38 171.46 59.75 o 11 1 0 3271.08 2791.94 239.79 o 12 1 0 16.30 16.89 70.71 o 13 1 0 85.10 55.74 63.73 o 14 1 0 25.90 -34.67 61.53 o 15 1 0 7.58 -7.12 65.85 o 16 1 0 0.57 -67.82 71.19 o 17 1 0 159.92 58.40 92.47 o 0 2 0 46790.15 44302.75 1780.88 o 1 2 0 10353.10 10142.65 228.46 o 2 2 0 2169.26 2065.99 68.78 o 3 2 0 242.00 234.15 28.36 o 4 2 0 7847.00 7921.23 210.58 o 5 2 0 1068.09 982.52 51.69 o 6 2 0 1543.45 1640.28 86.61 o 7 2 0 197.99 165.84 34.09 o 8 2 0 334.41 340.92 47.65 o 9 2 0 648.27 698.85 72.29 o 10 2 0 1368.59 1290.51 154.25 o 11 2 0 186.03 169.64 71.69 o 12 2 0 79.72 -14.56 58.24 o 13 2 0 10.12 -5.65 58.56 o 14 2 0 78.25 9.30 65.28 o 15 2 0 0.08 38.69 71.27 o 16 2 0 32.47 -86.29 86.29 o 17 2 0 15.38 -75.94 95.56 o 1 3 0 2003.77 2018.69 58.59 o 2 3 0 1218.81 1240.91 58.38 o 3 3 0 81.56 82.83 24.48 o 4 3 0 12713.33 12842.17 328.07 o 5 3 0 2769.20 2785.92 98.44 o 6 3 0 48.72 95.18 26.45 o 7 3 0 501.87 574.65 47.83 o 8 3 0 9.74 -4.03 21.08 o 9 3 0 807.19 807.68 76.39 o 10 3 0 930.02 1074.52 118.02 o 11 3 0 523.23 547.22 108.11 o 12 3 0 4.86 -43.61 43.61 o 13 3 0 3.12 -15.60 57.54 o 14 3 0 8.50 -28.98 63.51 o 15 3 0 103.37 63.00 77.02 o 16 3 0 194.02 277.41 122.01 o 17 3 0 8.89 -83.98 83.98 o 0 4 0 752.22 927.74 101.20 o 1 4 0 2767.81 2605.08 113.32 o 2 4 0 6386.59 6236.46 171.05 o 3 4 0 193.50 155.34 29.05 o 4 4 0 593.55 662.05 51.11 o 5 4 0 3124.43 3280.11 114.80 o 6 4 0 11.53 -10.71 26.62 o 7 4 0 1613.30 1501.87 81.28 o 8 4 0 579.72 676.27 57.53 o 9 4 0 417.38 389.84 45.67 o 10 4 0 563.21 785.49 79.38 o 11 4 0 28.49 29.48 55.00 o 12 4 0 186.64 80.53 68.43 o 13 4 0 42.19 -58.24 87.65 o 14 4 0 45.73 -27.10 104.63 o 15 4 0 195.35 190.28 144.79 o 16 4 0 4.53 -84.75 84.75 o 1 5 0 3488.83 3435.93 121.42 o 2 5 0 595.17 702.08 78.54 o 3 5 0 3337.90 3373.68 113.26 o 4 5 0 0.11 -11.79 22.94 o 5 5 0 479.64 689.60 58.25 o 6 5 0 964.71 1177.19 84.77 o 7 5 0 100.21 126.99 41.57 o 8 5 0 7.59 18.71 45.86 o 9 5 0 888.25 963.13 72.51 o 10 5 0 36.48 73.12 46.68 o 11 5 0 647.36 684.88 102.24 o 12 5 0 111.04 138.68 69.88 o 13 5 0 580.75 570.76 104.78 o 14 5 0 96.63 -20.04 77.22 o 15 5 0 25.24 -6.59 73.84 o 16 5 0 31.69 -51.63 115.25 o 0 6 0 45.11 121.19 64.87 o 1 6 0 825.28 763.89 95.35 o 2 6 0 72.55 125.92 34.37 o 3 6 0 2886.62 3020.99 148.60 o 4 6 0 235.93 269.77 41.34 o 5 6 0 3271.52 3516.02 128.29 o 6 6 0 0.28 38.65 41.67 o 7 6 0 1647.26 1624.31 98.39 o 8 6 0 5.48 -32.09 33.30 o 9 6 0 352.50 445.62 71.78 o 10 6 0 113.31 -13.30 45.20 o 11 6 0 635.70 730.84 105.20 o 12 6 0 183.14 172.07 74.33 o 13 6 0 18.79 40.47 70.99 o 14 6 0 15.40 1.51 75.98 o 15 6 0 0.02 -43.34 96.14 o 16 6 0 3.88 0.02 84.31 o 1 7 0 621.95 493.63 70.66 o 2 7 0 461.59 550.79 54.49 o 3 7 0 3220.82 3024.40 129.45 o 4 7 0 1556.99 1597.40 85.25 o 5 7 0 177.59 165.44 43.33 o 6 7 0 497.78 474.63 59.85 o 7 7 0 15.48 -17.34 35.81 o 8 7 0 79.37 34.85 49.04 o 9 7 0 509.63 560.43 67.26 o 10 7 0 781.94 745.50 92.12 o 11 7 0 11.83 -53.08 53.08 o 12 7 0 473.55 523.35 106.76 o 13 7 0 0.16 14.78 86.29 o 14 7 0 28.87 -27.64 70.68 o 15 7 0 1.35 -76.26 76.26 o 0 8 0 127.31 110.16 74.32 o 1 8 0 153.56 147.00 59.77 o 2 8 0 740.73 844.23 63.79 o 3 8 0 1527.23 1468.94 97.21 o 4 8 0 456.72 442.58 61.57 o 5 8 0 685.03 682.02 63.32 o 6 8 0 399.57 418.36 56.60 o 7 8 0 130.61 104.40 61.71 o 8 8 0 510.31 445.99 63.70 o 9 8 0 369.01 404.94 78.31 o 10 8 0 11.70 -50.51 50.51 o 11 8 0 299.37 271.54 70.79 o 12 8 0 20.35 -71.82 71.82 o 13 8 0 1.79 -76.90 76.90 o 14 8 0 2.35 47.24 82.82 o 1 9 0 3955.99 3686.87 267.38 o 2 9 0 76.17 86.02 53.74 o 3 9 0 5.31 68.21 51.35 o 4 9 0 331.68 322.18 74.51 o 5 9 0 13.00 -52.84 52.84 o 6 9 0 1144.62 1225.19 104.63 o 7 9 0 83.96 19.18 45.39 o 8 9 0 1772.64 1816.79 132.47 o 9 9 0 44.81 -32.03 45.87 o 10 9 0 3.13 -80.89 80.89 o 11 9 0 916.21 1019.21 128.05 o 12 9 0 23.17 -75.66 75.66 o 13 9 0 134.42 197.30 125.00 o 14 9 0 25.59 -98.22 98.22 o 0 10 0 8505.25 8560.95 476.59 o 1 10 0 24.87 21.64 51.67 o 2 10 0 2232.23 2038.58 158.60 o 3 10 0 138.32 208.26 70.30 o 4 10 0 67.61 67.93 69.11 o 5 10 0 371.49 363.04 79.99 o 6 10 0 2.60 37.33 63.90 o 7 10 0 30.34 70.61 51.89 o 8 10 0 217.31 276.02 106.56 o 9 10 0 5.48 -13.41 50.76 o 10 10 0 389.71 615.68 120.31 o 11 10 0 201.34 258.52 106.96 o 12 10 0 351.01 598.23 157.87 o 13 10 0 94.28 16.91 99.93 o 1 11 0 483.56 363.71 109.07 o 2 11 0 252.90 230.43 77.29 o 3 11 0 84.92 68.41 88.61 o 4 11 0 547.83 806.99 110.91 o 5 11 0 54.09 7.85 53.49 o 6 11 0 48.30 29.43 51.87 o 7 11 0 768.13 726.47 107.21 o 8 11 0 166.73 145.83 101.82 o 9 11 0 17.22 29.16 63.71 o 10 11 0 5.20 2.18 102.34 o 11 11 0 222.85 321.01 102.22 o 12 11 0 37.47 22.00 94.01 o 0 12 0 1.84 -29.26 72.07 o 1 12 0 64.27 -18.67 59.07 o 2 12 0 21.17 54.94 81.44 o 3 12 0 18.92 -47.18 49.31 o 4 12 0 929.71 1481.56 292.67 o 5 12 0 6.21 -52.47 52.47 o 6 12 0 237.17 199.97 78.12 o 7 12 0 45.40 14.84 61.43 o 8 12 0 153.13 300.61 86.45 o 9 12 0 15.49 54.77 79.32 o 10 12 0 80.54 215.61 105.63 o 1 13 0 12.84 -41.12 61.49 o 2 13 0 119.75 128.00 109.77 o 3 13 0 19.51 82.74 76.71 o 4 13 0 650.17 699.68 118.07 o 5 13 0 2.60 -59.31 63.24 o 6 13 0 485.33 650.69 115.66 o 7 13 0 41.70 56.65 68.97 o 8 13 0 26.24 -2.45 67.61 o 9 13 0 22.08 79.86 90.70 o 0 14 0 525.65 591.28 167.29 o 1 14 0 48.80 71.05 72.01 o 2 14 0 390.64 315.85 107.38 o 3 14 0 1.28 25.99 77.39 o 4 14 0 35.68 -15.81 85.14 o 5 14 0 321.46 424.22 101.76 o 6 14 0 4.04 4.29 69.43 o 7 14 0 177.49 155.86 88.69 o 1 15 0 606.88 797.95 132.55 o 2 15 0 147.58 110.22 74.48 o 3 15 0 111.86 183.93 83.82 o -17 0 1 117.81 74.37 127.66 o -15 0 1 24.23 2.95 117.70 o -13 0 1 24.82 -21.23 76.80 o -11 0 1 737.18 890.27 151.89 o -9 0 1 298.38 315.70 92.23 o -7 0 1 524.34 401.62 86.80 o -5 0 1 3406.02 3096.96 280.74 o -3 0 1 57.20 42.61 23.95 o -1 0 1 28.14 3.09 5.61 o 1 0 1 86.05 81.27 10.91 o 3 0 1 154.51 147.05 22.81 o 5 0 1 19.36 17.87 47.18 o 7 0 1 821.13 723.00 143.11 o 9 0 1 820.60 935.89 140.84 o 11 0 1 201.88 311.95 122.38 o 13 0 1 35.40 -69.55 69.55 o 15 0 1 1147.76 911.37 297.59 o 17 0 1 24.65 -97.08 97.08 o -17 1 1 222.96 160.25 113.90 o -16 1 1 13.60 12.29 74.91 o -15 1 1 164.41 141.86 80.31 o -14 1 1 35.96 -26.43 58.49 o -13 1 1 733.27 739.09 107.51 o -12 1 1 314.78 233.71 72.90 o -11 1 1 2019.08 1716.15 144.32 o -10 1 1 197.28 219.91 68.34 o -9 1 1 0.30 -41.26 41.26 o -8 1 1 446.21 438.62 51.62 o -7 1 1 3.58 -22.25 22.25 o -6 1 1 43.53 26.75 21.33 o -5 1 1 845.04 864.67 77.24 o -4 1 1 7.02 16.26 28.78 o -3 1 1 57.31 74.57 18.05 o -2 1 1 103.83 79.85 14.29 o -1 1 1 147.52 142.00 13.09 o 0 1 1 58.99 23.73 7.46 o 1 1 1 33.04 6.63 10.56 o 2 1 1 377.76 380.69 25.93 o 3 1 1 9.29 15.16 15.63 o 4 1 1 90.66 92.72 19.32 o 5 1 1 610.60 683.50 46.42 o 6 1 1 8.80 -11.98 18.59 o 7 1 1 183.31 210.00 50.96 o 8 1 1 116.54 196.89 54.17 o 9 1 1 910.32 839.75 96.15 o 10 1 1 345.97 221.23 71.56 o 11 1 1 185.74 192.87 68.14 o 12 1 1 99.66 45.58 61.85 o 13 1 1 612.42 702.52 110.24 o 14 1 1 25.51 -17.69 63.10 o 15 1 1 184.39 255.99 82.88 o 16 1 1 0.51 18.56 102.70 o 17 1 1 1.06 -95.80 100.39 o -17 2 1 117.28 43.04 84.09 o -16 2 1 455.85 463.11 111.78 o -15 2 1 42.16 15.61 68.34 o -14 2 1 20.58 16.27 56.77 o -13 2 1 12.94 -4.30 58.62 o -12 2 1 468.09 305.52 79.62 o -11 2 1 180.59 37.46 57.11 o -10 2 1 689.38 684.62 100.53 o -9 2 1 498.48 542.42 59.13 o -8 2 1 17.37 -26.90 26.90 o -7 2 1 2232.22 2172.38 98.14 o -6 2 1 7.58 30.74 34.79 o -5 2 1 60.34 37.52 26.32 o -4 2 1 210.31 206.97 30.41 o -3 2 1 95.61 114.70 23.15 o -2 2 1 383.27 378.04 27.71 o -1 2 1 2231.84 1957.38 59.13 o 0 2 1 918.65 907.51 28.09 o 1 2 1 803.40 820.05 38.82 o 2 2 1 173.07 157.29 25.36 o 3 2 1 547.17 571.92 38.76 o 4 2 1 1.71 -5.04 18.07 o 5 2 1 1957.57 1942.28 115.08 o 6 2 1 97.84 57.89 19.74 o 7 2 1 183.11 124.04 51.26 o 8 2 1 437.64 423.34 48.45 o 9 2 1 542.60 494.76 56.86 o 10 2 1 631.81 376.93 79.80 o 11 2 1 91.50 22.07 57.49 o 12 2 1 9.47 7.24 63.95 o 13 2 1 100.20 120.42 81.26 o 14 2 1 139.65 171.70 77.52 o 15 2 1 96.38 32.76 107.72 o 16 2 1 0.41 -9.09 80.28 o 17 2 1 426.25 429.39 121.99 o -17 3 1 19.67 -68.76 68.76 o -16 3 1 60.68 113.42 84.66 o -15 3 1 469.85 438.06 107.97 o -14 3 1 1.15 -52.94 52.94 o -13 3 1 1.56 45.59 68.53 o -12 3 1 29.40 16.28 90.54 o -11 3 1 11.88 -25.14 46.23 o -10 3 1 805.86 767.63 111.92 o -9 3 1 290.87 279.72 53.16 o -8 3 1 342.46 357.63 38.83 o -7 3 1 516.99 506.98 45.82 o -6 3 1 39.53 99.13 26.94 o -5 3 1 604.04 681.70 52.87 o -4 3 1 2344.28 2247.62 84.21 o -3 3 1 1412.13 1471.65 66.50 o -2 3 1 94.04 86.33 21.59 o -1 3 1 827.66 794.49 65.94 o 0 3 1 176.01 191.03 13.22 o 1 3 1 771.55 789.91 49.15 o 2 3 1 1.93 3.54 20.38 o 3 3 1 486.91 510.66 40.44 o 4 3 1 42.87 38.51 27.22 o 5 3 1 270.82 259.44 34.63 o 6 3 1 1999.23 2086.65 87.60 o 7 3 1 160.50 180.32 36.49 o 8 3 1 636.18 726.25 59.22 o 9 3 1 525.78 604.93 93.80 o 10 3 1 67.56 115.39 61.36 o 11 3 1 776.29 642.70 99.46 o 12 3 1 9.32 -45.01 51.31 o 13 3 1 419.18 519.62 101.26 o 14 3 1 443.66 428.12 99.61 o 15 3 1 14.38 43.18 73.84 o 16 3 1 108.60 -8.40 100.77 o -16 4 1 0.30 -49.66 66.18 o -15 4 1 13.77 -31.73 74.63 o -14 4 1 505.21 566.05 106.26 o -13 4 1 51.90 -68.53 68.53 o -12 4 1 721.48 858.08 128.19 o -11 4 1 515.26 524.62 114.48 o -10 4 1 95.53 16.26 41.50 o -9 4 1 16.61 34.74 28.59 o -8 4 1 979.15 910.68 78.43 o -7 4 1 258.65 296.89 78.46 o -6 4 1 8.32 52.92 30.70 o -5 4 1 308.29 363.94 43.05 o -4 4 1 2298.49 2417.95 93.67 o -3 4 1 36.85 39.05 25.26 o -2 4 1 1452.20 1549.39 79.26 o -1 4 1 0.27 0.77 10.88 o 0 4 1 4.04 8.01 21.13 o 1 4 1 40.15 35.11 15.43 o 2 4 1 306.90 390.52 35.22 o 3 4 1 241.19 259.62 34.00 o 4 4 1 0.17 13.94 23.94 o 5 4 1 444.84 423.33 43.79 o 6 4 1 379.47 410.39 49.21 o 7 4 1 47.99 35.85 31.76 o 8 4 1 323.75 409.55 45.27 o 9 4 1 22.51 -7.31 51.30 o 10 4 1 1993.10 1996.60 119.40 o 11 4 1 486.75 246.12 78.25 o 12 4 1 360.54 529.08 95.95 o 13 4 1 112.62 102.41 71.75 o 14 4 1 477.60 389.76 108.27 o 15 4 1 7.58 -67.49 67.49 o 16 4 1 2.82 -14.64 70.99 o -16 5 1 52.83 143.02 98.95 o -15 5 1 4.48 91.15 115.12 o -14 5 1 86.29 -10.30 73.94 o -13 5 1 317.31 186.95 102.51 o -12 5 1 68.17 -20.19 68.15 o -11 5 1 93.61 99.77 66.05 o -10 5 1 342.95 335.35 81.49 o -9 5 1 21.31 -13.67 29.58 o -8 5 1 619.42 793.82 66.50 o -7 5 1 88.48 161.13 39.82 o -6 5 1 761.82 761.83 63.17 o -5 5 1 1490.36 1668.17 88.66 o -4 5 1 85.36 28.79 31.80 o -3 5 1 0.08 -4.92 24.17 o -2 5 1 376.87 414.08 37.51 o -1 5 1 2.36 -30.85 30.85 o 0 5 1 768.71 785.64 58.66 o 1 5 1 250.92 229.96 33.57 o 2 5 1 41.01 25.56 18.74 o 3 5 1 121.19 106.96 52.30 o 4 5 1 1332.42 1309.21 86.33 o 5 5 1 252.17 282.91 45.46 o 6 5 1 427.13 374.87 49.06 o 7 5 1 2.68 -28.47 28.47 o 8 5 1 73.52 87.26 35.41 o 9 5 1 62.81 84.18 40.99 o 10 5 1 0.06 -18.95 39.76 o 11 5 1 26.01 124.74 65.63 o 12 5 1 75.63 55.54 69.55 o 13 5 1 8.23 -114.67 114.67 o 14 5 1 40.48 54.51 69.31 o 15 5 1 6.80 -7.63 70.98 o 16 5 1 448.11 459.81 112.16 o -16 6 1 285.76 208.15 149.04 o -15 6 1 36.38 -61.52 74.13 o -14 6 1 166.95 83.46 84.40 o -13 6 1 10.97 -48.10 59.18 o -12 6 1 172.76 36.92 99.04 o -11 6 1 265.19 232.40 62.80 o -10 6 1 561.40 612.96 89.84 o -9 6 1 319.27 350.69 73.10 o -8 6 1 6.05 30.62 34.59 o -7 6 1 6.14 -30.33 30.33 o -6 6 1 713.20 633.73 61.37 o -5 6 1 48.13 82.24 32.80 o -4 6 1 100.37 164.33 36.04 o -3 6 1 11.00 37.83 32.70 o -2 6 1 2958.58 3073.43 127.05 o -1 6 1 407.26 406.31 60.33 o 0 6 1 872.33 982.63 87.92 o 1 6 1 0.10 13.17 23.00 o 2 6 1 219.97 270.73 55.16 o 3 6 1 7.75 8.93 24.99 o 4 6 1 23.76 37.89 29.91 o 5 6 1 0.41 1.50 29.23 o 6 6 1 9.62 -18.82 31.53 o 7 6 1 2.57 -30.46 30.46 o 8 6 1 691.64 915.51 75.29 o 9 6 1 55.97 19.52 34.82 o 10 6 1 73.64 222.77 65.60 o 11 6 1 6.58 -51.97 51.97 o 12 6 1 618.79 718.21 115.63 o 13 6 1 1.28 -60.60 60.60 o 14 6 1 161.96 54.27 79.56 o 15 6 1 19.81 -71.58 71.58 o -15 7 1 1.47 -74.06 74.06 o -14 7 1 15.64 -35.23 79.92 o -13 7 1 43.84 -36.01 70.49 o -12 7 1 10.05 -15.55 61.64 o -11 7 1 18.14 -43.58 43.58 o -10 7 1 750.28 757.21 121.73 o -9 7 1 9.83 10.89 36.56 o -8 7 1 645.88 760.04 74.74 o -7 7 1 49.24 -43.37 43.37 o -6 7 1 656.25 615.51 95.54 o -5 7 1 32.36 10.30 35.43 o -4 7 1 14.05 39.70 34.75 o -3 7 1 2.41 33.17 27.72 o -2 7 1 131.57 209.04 39.29 o -1 7 1 101.48 134.44 51.12 o 0 7 1 783.90 805.18 86.48 o 1 7 1 1089.63 1094.62 65.32 o 2 7 1 88.29 145.42 36.94 o 3 7 1 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