#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:52:48 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199205 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242244.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_2242244 _cell_angle_alpha 90.000 _cell_angle_beta 102.598 _cell_angle_gamma 90.000 _cell_length_a 8.4849 _cell_length_b 15.4071 _cell_length_c 14.1569 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file su5371Isup2.hkl _cod_data_source_block I _shelx_title ' KR934_AK-HOLZGRABE IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.96 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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 3 0 0 24112.70 23145.69 2222.79 o 4 0 0 1338.44 1410.61 14.51 o 5 0 0 394.94 499.69 3.87 o 6 0 0 185.26 184.94 1.85 o 7 0 0 14.05 22.02 1.65 o 8 0 0 119.50 156.80 2.19 o 9 0 0 24.63 43.88 1.68 o 10 0 0 109.62 119.25 2.52 o 1 1 0 19.78 16.11 0.23 o 2 1 0 5617.77 5848.81 94.75 o 3 1 0 48.21 46.13 0.45 o 4 1 0 2041.70 2082.20 20.26 o 5 1 0 0.29 3.21 0.23 o 6 1 0 193.00 204.95 1.40 o 7 1 0 232.36 240.32 1.85 o 8 1 0 260.43 247.11 2.13 o 9 1 0 0.99 2.81 0.56 o 10 1 0 31.63 35.59 1.21 o 0 2 0 4580.27 4186.84 91.84 o 1 2 0 3737.31 3772.53 47.50 o 2 2 0 540.28 516.54 3.05 o 3 2 0 2447.94 2349.25 70.80 o 4 2 0 1146.58 1167.93 6.56 o 5 2 0 155.40 205.53 1.47 o 6 2 0 1208.31 1242.94 7.16 o 7 2 0 28.89 28.87 0.70 o 8 2 0 212.37 213.10 1.89 o 9 2 0 16.88 18.14 0.66 o 10 2 0 231.16 237.68 2.32 o 1 3 0 677.29 594.53 5.23 o 2 3 0 14521.25 14475.99 747.06 o 3 3 0 433.42 414.76 2.46 o 4 3 0 2620.44 2646.51 27.23 o 5 3 0 2001.81 1890.85 10.56 o 6 3 0 94.08 104.06 1.01 o 7 3 0 629.23 633.14 4.30 o 8 3 0 544.62 508.11 3.50 o 9 3 0 59.81 52.04 1.07 o 10 3 0 186.88 178.91 2.05 o 0 4 0 6273.72 6620.39 154.55 o 1 4 0 0.50 0.48 0.12 o 2 4 0 916.88 926.80 5.08 o 3 4 0 1570.56 1465.45 8.94 o 4 4 0 1.13 1.09 0.26 o 5 4 0 978.42 952.36 5.35 o 6 4 0 3.77 3.20 0.33 o 7 4 0 10.39 8.32 0.43 o 8 4 0 141.61 143.17 1.38 o 9 4 0 0.08 -0.18 0.49 o 10 4 0 0.83 0.89 0.61 o 1 5 0 2370.42 2495.75 70.57 o 2 5 0 299.09 332.91 1.98 o 3 5 0 2561.93 2618.61 38.23 o 4 5 0 554.71 535.35 3.21 o 5 5 0 33.17 21.64 0.51 o 6 5 0 126.77 135.96 1.18 o 7 5 0 0.02 -0.34 0.34 o 8 5 0 346.10 353.00 2.54 o 9 5 0 62.26 64.99 1.24 o 0 6 0 122.05 125.62 1.51 o 1 6 0 132.13 150.41 1.07 o 2 6 0 569.96 613.63 3.73 o 3 6 0 157.03 191.46 1.34 o 4 6 0 1339.21 1344.74 7.22 o 5 6 0 431.40 454.16 2.85 o 6 6 0 1009.33 1010.27 5.73 o 7 6 0 2.62 2.55 0.39 o 8 6 0 329.57 317.98 2.38 o 9 6 0 22.28 16.63 0.66 o 1 7 0 1652.00 1589.52 11.62 o 2 7 0 336.76 297.68 1.85 o 3 7 0 14.40 14.20 0.67 o 4 7 0 75.17 69.62 0.72 o 5 7 0 200.97 204.63 1.52 o 6 7 0 793.22 808.43 4.84 o 7 7 0 268.43 289.60 2.16 o 8 7 0 34.21 33.37 0.86 o 9 7 0 386.43 396.62 3.07 o 0 8 0 14.04 24.22 0.61 o 1 8 0 0.76 1.09 0.20 o 2 8 0 2.31 0.52 0.22 o 3 8 0 64.32 75.19 0.74 o 4 8 0 73.94 93.45 0.88 o 5 8 0 111.05 103.97 1.13 o 6 8 0 1819.69 1808.74 10.55 o 7 8 0 1.30 0.48 0.40 o 8 8 0 0.42 1.14 0.46 o 9 8 0 266.23 256.82 2.30 o 1 9 0 76.21 74.74 0.71 o 2 9 0 1608.86 1566.85 11.09 o 3 9 0 11.75 7.63 0.31 o 4 9 0 11.17 9.10 0.40 o 5 9 0 409.23 412.72 2.69 o 6 9 0 0.80 14.56 0.99 o 7 9 0 941.86 957.48 6.09 o 8 9 0 99.29 97.01 1.27 o 9 9 0 2.45 4.14 0.57 o 0 10 0 6512.97 6989.02 236.79 o 1 10 0 0.47 4.66 0.24 o 2 10 0 2.65 4.23 0.28 o 3 10 0 648.85 660.32 3.89 o 4 10 0 214.43 220.30 2.43 o 5 10 0 0.67 0.94 0.41 o 6 10 0 0.83 1.17 0.40 o 7 10 0 446.60 442.49 3.08 o 8 10 0 0.27 0.31 0.48 o 1 11 0 1410.26 1448.01 7.81 o 2 11 0 103.64 102.42 1.01 o 3 11 0 62.21 79.59 1.14 o 4 11 0 3927.38 3786.35 25.28 o 5 11 0 1284.77 1265.72 9.05 o 6 11 0 14.43 12.45 0.48 o 7 11 0 2.52 1.95 0.47 o 8 11 0 274.17 268.22 2.18 o 0 12 0 31.94 52.73 1.44 o 1 12 0 100.72 91.03 0.93 o 2 12 0 670.45 672.35 4.44 o 3 12 0 48.32 45.46 0.92 o 4 12 0 244.30 248.79 3.16 o 5 12 0 0.09 0.17 0.39 o 6 12 0 307.16 308.32 2.24 o 7 12 0 115.69 118.01 1.38 o 8 12 0 109.71 103.35 1.46 o 1 13 0 167.35 167.33 1.71 o 2 13 0 291.66 296.59 2.36 o 3 13 0 2.66 1.99 0.37 o 4 13 0 1266.41 1242.01 8.26 o 5 13 0 363.69 358.14 2.79 o 6 13 0 11.72 9.17 0.59 o 7 13 0 9.24 9.03 0.68 o 0 14 0 63.14 53.94 1.08 o 1 14 0 42.44 37.43 0.80 o 2 14 0 83.28 79.45 1.07 o 3 14 0 307.94 313.15 2.97 o 4 14 0 18.98 16.03 0.70 o 5 14 0 0.04 0.30 0.48 o 6 14 0 228.11 260.45 2.31 o 7 14 0 0.02 -0.20 0.65 o 1 15 0 76.08 76.75 1.06 o 2 15 0 183.66 191.33 1.76 o 3 15 0 24.39 22.58 1.05 o 4 15 0 240.98 256.05 2.19 o 5 15 0 0.70 -0.51 0.51 o 6 15 0 9.51 6.06 0.64 o 0 16 0 784.64 776.77 7.62 o 1 16 0 7.02 7.51 0.46 o 2 16 0 0.00 -0.20 0.45 o 3 16 0 153.51 149.48 1.60 o 4 16 0 0.05 -0.10 0.49 o 5 16 0 81.09 87.97 1.46 o 1 17 0 18.83 16.84 0.68 o 2 17 0 2.54 3.44 0.53 o 3 17 0 14.03 11.98 0.66 o 4 17 0 0.60 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3116.18 119.47 o 1 2 1 80.58 94.87 0.60 o 2 2 1 2981.66 2922.60 32.54 o 3 2 1 194.18 197.49 1.30 o 4 2 1 164.14 162.88 1.17 o 5 2 1 11.29 7.44 0.37 o 6 2 1 600.82 611.26 3.84 o 7 2 1 0.13 0.25 0.36 o 8 2 1 3.04 3.19 0.45 o 9 2 1 35.53 33.68 0.95 o 10 2 1 60.10 61.40 1.36 o -10 3 1 327.68 301.37 2.80 o -9 3 1 59.85 56.35 1.03 o -8 3 1 82.91 57.08 0.92 o -7 3 1 101.20 125.06 1.19 o -6 3 1 63.40 66.89 0.79 o -5 3 1 96.32 86.32 0.77 o -4 3 1 192.86 166.52 1.14 o -3 3 1 47.45 37.75 0.49 o -2 3 1 2398.79 2366.43 24.22 o -1 3 1 3103.01 3046.31 30.21 o 0 3 1 5028.39 5380.48 67.28 o 1 3 1 6163.11 6432.43 80.34 o 2 3 1 21992.57 21636.97 271.51 o 3 3 1 848.51 840.62 5.13 o 4 3 1 4266.15 4643.56 46.91 o 5 3 1 214.52 200.64 1.43 o 6 3 1 71.27 87.88 0.93 o 7 3 1 82.71 85.06 1.06 o 8 3 1 128.80 150.70 1.53 o 9 3 1 229.22 240.97 2.16 o 10 3 1 7.05 4.62 0.61 o -10 4 1 1.44 -0.17 0.66 o -9 4 1 12.54 16.68 0.61 o -8 4 1 679.92 664.00 4.27 o -7 4 1 492.16 468.68 3.07 o -6 4 1 86.69 82.21 0.90 o -5 4 1 289.43 287.37 1.87 o -4 4 1 1582.55 1488.63 10.01 o -3 4 1 1583.12 1494.75 9.59 o -2 4 1 4544.08 4724.35 52.37 o -1 4 1 5141.59 5302.74 58.02 o 0 4 1 1120.31 1011.02 14.76 o 1 4 1 7085.84 7692.69 83.17 o 2 4 1 6651.11 6953.49 75.77 o 3 4 1 731.11 741.67 4.34 o 4 4 1 480.44 533.95 3.17 o 5 4 1 168.67 153.29 1.21 o 6 4 1 120.46 115.57 1.43 o 7 4 1 1424.41 1430.36 11.14 o 8 4 1 167.37 174.12 1.76 o 9 4 1 96.96 93.24 1.29 o -10 5 1 35.20 26.97 0.86 o -9 5 1 293.66 297.07 2.32 o -8 5 1 262.26 244.03 1.95 o -7 5 1 14.90 22.83 0.65 o -6 5 1 21.47 24.60 0.71 o -5 5 1 440.37 486.58 2.97 o -4 5 1 2478.03 2500.32 16.16 o -3 5 1 17.27 27.82 0.48 o -2 5 1 912.71 908.34 5.59 o -1 5 1 11755.82 12158.84 524.26 o 0 5 1 581.56 535.50 4.35 o 1 5 1 101.51 88.74 0.71 o 2 5 1 264.43 223.50 1.37 o 3 5 1 2057.11 2061.09 19.06 o 4 5 1 74.68 82.93 0.82 o 5 5 1 246.23 244.09 1.71 o 6 5 1 292.20 278.53 1.98 o 7 5 1 13.15 11.89 0.64 o 8 5 1 122.70 120.54 1.35 o 9 5 1 477.26 464.90 3.40 o -9 6 1 115.88 111.19 1.40 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1 39.62 39.69 0.90 o 9 9 1 101.43 85.56 1.55 o -8 10 1 389.43 378.49 2.83 o -7 10 1 1.71 1.41 0.45 o -6 10 1 67.30 72.37 0.96 o -5 10 1 203.94 216.30 1.80 o -4 10 1 845.25 839.05 5.04 o -3 10 1 8.42 10.55 0.35 o -2 10 1 525.72 523.48 3.18 o -1 10 1 3.08 3.34 0.24 o 0 10 1 907.72 922.13 5.26 o 1 10 1 95.54 133.44 1.10 o 2 10 1 434.26 463.06 2.86 o 3 10 1 1.98 4.72 0.33 o 4 10 1 771.08 781.69 4.38 o 5 10 1 86.71 91.44 0.96 o 6 10 1 338.79 331.52 2.37 o 7 10 1 1059.13 1052.65 6.52 o 8 10 1 796.72 837.04 5.64 o -8 11 1 261.82 289.44 2.28 o -7 11 1 44.15 40.19 0.98 o -6 11 1 339.23 335.68 2.43 o -5 11 1 995.17 1020.30 7.71 o -4 11 1 27.27 30.37 1.07 o -3 11 1 684.91 707.66 4.18 o -2 11 1 4.58 6.18 0.36 o -1 11 1 3357.00 3329.27 19.92 o 0 11 1 0.24 0.34 0.28 o 1 11 1 28.68 27.16 0.65 o 2 11 1 1018.88 1016.54 5.83 o 3 11 1 19.64 16.17 0.85 o 4 11 1 114.96 109.12 1.12 o 5 11 1 193.61 195.73 1.69 o 6 11 1 225.41 225.48 1.90 o 7 11 1 3.01 1.68 0.57 o 8 11 1 234.65 192.73 2.02 o -8 12 1 0.03 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129.74 128.48 1.29 o 0 14 1 994.96 990.65 6.07 o 1 14 1 121.52 130.59 1.35 o 2 14 1 134.38 143.39 1.52 o 3 14 1 98.90 92.49 1.17 o 4 14 1 105.18 105.35 1.28 o 5 14 1 100.00 99.87 1.36 o 6 14 1 191.75 201.64 2.01 o -6 15 1 53.34 54.01 1.24 o -5 15 1 441.76 453.90 3.42 o -4 15 1 27.80 23.46 0.72 o -3 15 1 200.67 211.08 1.94 o -2 15 1 0.05 0.54 0.41 o -1 15 1 31.39 33.39 0.98 o 0 15 1 825.08 863.65 5.40 o 1 15 1 1.11 0.95 0.43 o 2 15 1 112.06 104.99 1.33 o 3 15 1 227.41 246.76 2.33 o 4 15 1 0.06 -0.40 0.46 o 5 15 1 14.06 21.56 0.85 o 6 15 1 4.07 0.96 0.63 o -5 16 1 35.95 37.55 1.00 o -4 16 1 68.49 73.43 1.23 o -3 16 1 127.83 135.72 1.47 o -2 16 1 0.09 -0.26 0.43 o -1 16 1 44.54 41.23 1.01 o 0 16 1 7.02 6.75 0.49 o 1 16 1 2.62 2.92 0.49 o 2 16 1 5.36 2.52 0.50 o 3 16 1 183.82 197.88 2.06 o 4 16 1 2.12 3.65 0.80 o 5 16 1 29.61 27.57 0.89 o -4 17 1 114.28 120.18 1.58 o -3 17 1 68.05 62.49 1.18 o -2 17 1 3.86 2.60 0.55 o -1 17 1 120.39 114.24 1.45 o 0 17 1 51.81 49.68 1.03 o 1 17 1 57.35 49.55 1.05 o 2 17 1 13.82 17.80 0.68 o 3 17 1 67.03 68.69 1.31 o 4 17 1 11.11 8.26 0.78 o -3 18 1 12.53 9.80 0.55 o -2 18 1 429.81 425.10 3.30 o -1 18 1 17.48 18.33 0.80 o 0 18 1 287.65 286.79 2.70 o 1 18 1 12.35 10.34 0.63 o 2 18 1 28.22 24.17 1.03 o 3 18 1 0.27 0.76 0.61 o -1 19 1 3.42 1.64 0.74 o 0 19 1 4.79 4.53 0.72 o 1 19 1 130.46 133.72 1.87 o -10 0 2 2.09 0.49 0.92 o -9 0 2 61.60 72.18 1.43 o -8 0 2 370.39 400.45 4.22 o -7 0 2 6.23 5.99 0.47 o -6 0 2 1168.87 1129.95 9.39 o -5 0 2 2420.96 2359.89 27.06 o -4 0 2 1021.99 954.71 7.48 o -3 0 2 938.66 916.53 9.87 o -2 0 2 486.06 473.41 3.85 o -1 0 2 17910.22 16224.88 249.52 o 0 0 2 14595.23 14096.86 216.70 o 1 0 2 301.09 255.17 2.18 o 2 0 2 1075.40 1168.24 28.14 o 3 0 2 485.03 418.38 3.53 o 4 0 2 212.80 224.94 2.14 o 5 0 2 377.97 360.42 3.10 o 6 0 2 132.37 147.58 1.65 o 7 0 2 405.55 407.22 4.07 o 8 0 2 106.24 105.29 1.82 o 9 0 2 52.49 57.21 1.77 o 10 0 2 8.31 11.28 0.89 o -10 1 2 59.98 61.33 1.37 o -9 1 2 4.85 2.48 0.37 o -8 1 2 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