#------------------------------------------------------------------------------ #$Date: 2019-01-16 05:25:22 +0200 (Wed, 16 Jan 2019) $ #$Revision: 213116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242818.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_2242818 _cell_angle_alpha 90.000 _cell_angle_beta 111.808 _cell_angle_gamma 90.000 _cell_length_a 12.7792 _cell_length_b 5.2144 _cell_length_c 15.6368 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7550 _cod_data_source_file ex2017Isup2.hkl _cod_data_source_block I _shelx_title ' SIR92 run in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.35 _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 2 0 0 2400.12 2205.92 89.79 o 3 0 0 4179.19 4306.00 62.22 o 4 0 0 25373.56 23820.42 322.41 o 5 0 0 1.72 1.40 0.31 o 6 0 0 3240.61 3195.29 43.59 o 7 0 0 1163.11 1047.09 15.06 o 8 0 0 318.00 289.06 5.87 o 9 0 0 78.76 74.03 6.66 o 10 0 0 4.90 8.44 1.48 o 11 0 0 22.41 22.92 2.13 o 12 0 0 1106.33 1142.84 24.59 o 13 0 0 172.65 200.23 6.68 o 14 0 0 40.51 33.60 3.10 o 15 0 0 14.92 16.15 2.66 o 1 1 0 6439.23 5380.26 93.12 o 2 1 0 10867.99 9518.73 88.56 o 3 1 0 1358.31 1162.82 14.51 o 4 1 0 1737.47 1673.41 14.32 o 5 1 0 1340.95 1467.46 14.39 o 6 1 0 344.66 420.32 4.83 o 7 1 0 186.91 177.66 2.40 o 8 1 0 1228.74 1193.41 15.37 o 9 1 0 413.19 411.26 5.38 o 10 1 0 609.60 616.66 8.43 o 11 1 0 578.56 574.75 9.52 o 12 1 0 289.30 305.75 6.05 o 13 1 0 8.96 9.61 1.34 o 14 1 0 46.63 42.22 2.81 o 15 1 0 142.17 142.11 6.14 o 0 2 0 2574.64 2326.96 69.27 o 1 2 0 1839.30 1683.64 27.57 o 2 2 0 932.60 940.49 9.68 o 3 2 0 76.10 74.99 1.06 o 4 2 0 122.40 116.08 1.41 o 5 2 0 13.20 14.11 0.46 o 6 2 0 52.59 62.98 1.10 o 7 2 0 56.30 55.70 1.16 o 8 2 0 364.30 344.29 4.27 o 9 2 0 109.01 104.18 1.91 o 10 2 0 270.66 256.32 5.00 o 11 2 0 21.40 23.97 3.05 o 12 2 0 143.62 125.75 4.08 o 13 2 0 9.05 5.86 1.38 o 14 2 0 150.42 143.50 6.24 o 15 2 0 47.59 49.69 5.90 o 1 3 0 57.15 42.22 1.36 o 2 3 0 1478.55 1485.22 18.01 o 3 3 0 255.08 268.24 2.96 o 4 3 0 375.52 375.27 4.05 o 5 3 0 848.04 830.61 17.08 o 6 3 0 13.08 15.66 1.38 o 7 3 0 157.14 160.01 3.40 o 8 3 0 77.90 93.50 2.08 o 9 3 0 6.60 3.89 0.77 o 10 3 0 1514.08 1555.89 26.11 o 11 3 0 0.16 0.49 0.99 o 12 3 0 110.13 94.76 3.73 o 13 3 0 25.67 19.47 2.52 o 0 4 0 2684.97 2429.81 51.58 o 1 4 0 1405.41 1436.99 20.18 o 2 4 0 409.52 416.59 6.52 o 3 4 0 74.43 87.87 1.71 o 4 4 0 346.64 340.32 4.04 o 5 4 0 630.54 613.69 6.89 o 6 4 0 407.17 414.85 5.37 o 7 4 0 13.45 19.24 1.20 o 8 4 0 232.26 236.55 5.05 o 9 4 0 5.08 7.13 1.40 o 10 4 0 8.63 12.16 1.74 o 11 4 0 9.50 12.24 2.69 o 12 4 0 189.60 195.21 8.94 o 1 5 0 426.04 403.69 7.73 o 2 5 0 738.39 737.41 12.86 o 3 5 0 82.02 79.07 2.80 o 4 5 0 519.23 497.91 9.45 o 5 5 0 14.97 13.76 1.47 o 6 5 0 155.45 150.75 3.98 o 7 5 0 26.66 30.37 2.47 o 8 5 0 422.90 423.86 9.90 o 9 5 0 177.60 172.02 5.31 o 10 5 0 35.44 37.56 3.54 o 0 6 0 512.44 517.72 18.30 o 1 6 0 4.96 4.04 2.69 o 2 6 0 26.34 28.18 4.72 o 3 6 0 13.23 15.53 4.38 o 4 6 0 35.84 33.62 3.22 o 5 6 0 19.49 28.90 2.47 o 6 6 0 233.06 250.06 7.85 o 7 6 0 1.93 1.18 1.85 o -15 1 1 51.33 65.57 4.52 o -14 1 1 9.21 10.09 1.45 o -13 1 1 5.41 3.94 1.06 o -12 1 1 6.08 3.37 1.01 o -11 1 1 11.99 11.39 1.17 o -10 1 1 19.20 19.64 1.22 o -9 1 1 42.20 50.61 1.65 o -8 1 1 51.30 51.17 1.39 o -7 1 1 538.81 612.94 6.52 o -6 1 1 6.96 5.30 0.42 o -5 1 1 2030.13 2174.89 21.01 o -4 1 1 1300.26 1503.79 14.57 o -3 1 1 0.20 0.34 0.24 o -2 1 1 203.83 233.03 2.40 o -1 1 1 321.74 360.56 5.18 o 0 1 1 1.07 -0.36 0.36 o 1 1 1 519.21 499.48 5.19 o 2 1 1 1164.77 1132.37 9.60 o 3 1 1 150.79 147.58 1.52 o 4 1 1 909.36 1007.21 8.79 o 5 1 1 405.14 471.31 4.69 o 6 1 1 0.71 0.10 0.32 o 7 1 1 176.98 174.65 2.79 o 8 1 1 7.89 8.12 0.80 o 9 1 1 66.83 66.68 1.92 o 10 1 1 124.23 112.25 3.55 o 11 1 1 23.56 20.79 1.55 o 12 1 1 2.84 2.95 1.02 o 13 1 1 0.03 -1.00 1.00 o 14 1 1 12.45 9.44 1.77 o 15 1 1 91.57 87.64 7.08 o -15 2 1 0.28 -0.51 2.69 o -14 2 1 17.41 19.88 2.10 o -13 2 1 1.31 1.23 1.17 o -12 2 1 33.62 31.37 2.65 o -11 2 1 333.44 313.58 6.30 o -10 2 1 9.72 8.66 0.71 o -9 2 1 33.42 30.36 1.37 o -8 2 1 305.85 291.16 3.74 o -7 2 1 276.90 290.85 3.39 o -6 2 1 1298.75 1356.01 13.33 o -5 2 1 220.03 210.74 2.59 o -4 2 1 337.51 350.07 3.72 o -3 2 1 316.52 354.31 3.68 o -2 2 1 552.59 524.31 6.00 o -1 2 1 50.77 63.76 0.92 o 0 2 1 677.36 661.90 9.60 o 1 2 1 267.99 273.01 3.26 o 2 2 1 28.80 40.36 0.67 o 3 2 1 8.61 4.77 0.34 o 4 2 1 1.70 0.09 0.21 o 5 2 1 735.98 787.96 7.07 o 6 2 1 191.95 221.12 2.52 o 7 2 1 7.17 10.22 0.56 o 8 2 1 38.80 35.49 1.40 o 9 2 1 69.50 55.07 1.75 o 10 2 1 11.72 9.42 1.41 o 11 2 1 29.18 44.00 2.16 o 12 2 1 7.37 3.84 1.29 o 13 2 1 0.67 0.31 1.20 o 14 2 1 22.95 25.85 3.03 o -13 3 1 6.61 6.32 1.51 o -12 3 1 56.74 57.56 2.94 o -11 3 1 80.53 82.00 3.32 o -10 3 1 76.99 85.04 3.13 o -9 3 1 18.23 15.35 1.08 o -8 3 1 5.06 5.17 0.62 o -7 3 1 108.59 104.75 1.77 o -6 3 1 114.34 111.68 2.46 o -5 3 1 28.21 23.18 0.76 o -4 3 1 55.84 51.04 0.92 o -3 3 1 43.11 45.05 0.79 o -2 3 1 125.44 121.85 1.95 o -1 3 1 1387.14 1388.05 24.32 o 0 3 1 84.29 123.83 1.92 o 1 3 1 1146.62 1209.53 19.90 o 2 3 1 388.93 370.53 4.12 o 3 3 1 574.28 638.39 6.45 o 4 3 1 1587.86 1635.59 15.84 o 5 3 1 210.33 197.55 2.93 o 6 3 1 183.53 183.83 2.61 o 7 3 1 60.91 57.64 1.34 o 8 3 1 487.35 495.13 6.99 o 9 3 1 214.99 215.94 5.15 o 10 3 1 0.43 1.49 1.20 o 11 3 1 9.00 8.36 1.45 o 12 3 1 2.68 -0.11 1.11 o 13 3 1 135.43 141.98 8.77 o -12 4 1 63.89 80.53 5.39 o -11 4 1 42.85 37.08 4.38 o -10 4 1 123.86 120.90 7.42 o -9 4 1 48.60 52.83 2.24 o -8 4 1 809.77 819.50 13.97 o -7 4 1 232.37 228.97 4.23 o -6 4 1 16.94 14.98 0.84 o -5 4 1 320.15 311.19 3.86 o -4 4 1 0.14 0.20 0.29 o -3 4 1 703.32 700.34 9.03 o -2 4 1 525.98 513.98 7.81 o -1 4 1 686.58 634.09 10.85 o 0 4 1 198.49 200.69 3.51 o 1 4 1 55.32 52.53 1.95 o 2 4 1 132.71 128.12 5.04 o 3 4 1 4.24 5.85 0.66 o 4 4 1 64.55 61.59 1.21 o 5 4 1 1466.85 1466.11 15.43 o 6 4 1 199.77 203.52 3.50 o 7 4 1 2.55 2.57 0.81 o 8 4 1 44.70 46.25 2.09 o 9 4 1 605.10 628.88 14.26 o 10 4 1 13.39 14.95 1.94 o 11 4 1 265.53 280.35 8.16 o -11 5 1 84.04 85.94 5.22 o -10 5 1 130.60 112.97 5.56 o -9 5 1 1.49 1.89 1.12 o -8 5 1 36.79 36.02 1.92 o -7 5 1 76.33 82.35 2.52 o -6 5 1 101.89 95.19 2.52 o -5 5 1 9.26 6.26 1.33 o -4 5 1 393.46 390.66 8.86 o -3 5 1 110.00 102.55 8.26 o -2 5 1 0.62 0.42 1.67 o -1 5 1 434.28 408.21 9.42 o 0 5 1 107.58 126.23 5.40 o 1 5 1 881.51 820.79 11.99 o 2 5 1 358.90 347.57 10.68 o 3 5 1 2.42 1.49 1.41 o 4 5 1 441.28 407.16 8.08 o 5 5 1 377.89 384.37 6.35 o 6 5 1 150.89 147.54 3.26 o 7 5 1 97.45 94.35 2.84 o 8 5 1 284.35 293.84 7.53 o 9 5 1 61.57 66.08 3.36 o 10 5 1 31.22 29.98 3.20 o -7 6 1 18.57 13.64 3.03 o -6 6 1 100.76 100.96 6.41 o -5 6 1 48.76 46.83 4.72 o -4 6 1 5.31 5.56 2.36 o -3 6 1 102.66 95.62 6.66 o -2 6 1 112.46 119.89 5.24 o -1 6 1 27.91 30.62 3.54 o 0 6 1 205.38 218.53 7.28 o 1 6 1 51.18 56.48 12.21 o 2 6 1 5.32 7.03 2.19 o 3 6 1 88.23 75.04 2.84 o 4 6 1 66.44 63.84 2.75 o 5 6 1 0.12 0.00 1.03 o 6 6 1 88.69 84.42 3.86 o -16 0 2 85.13 103.30 7.41 o -15 0 2 214.86 229.70 7.75 o -14 0 2 395.16 440.93 14.63 o -13 0 2 197.29 191.10 6.32 o -12 0 2 39.95 37.63 3.28 o -11 0 2 1734.03 1749.83 35.61 o -10 0 2 2777.02 2841.26 64.41 o -9 0 2 0.12 1.03 1.04 o -8 0 2 2221.10 2374.62 37.96 o -7 0 2 1133.78 1186.17 16.85 o -6 0 2 57.86 81.74 1.87 o -5 0 2 89.41 79.90 2.22 o -4 0 2 4080.65 3972.36 53.53 o -3 0 2 8655.54 9017.83 141.06 o -2 0 2 51.01 55.43 6.08 o 1 0 2 2404.62 2841.00 72.31 o 2 0 2 4537.89 4302.00 59.24 o 3 0 2 15404.84 14794.26 177.30 o 4 0 2 0.44 4.15 0.35 o 5 0 2 2575.46 2511.29 30.29 o 6 0 2 107.68 125.78 2.19 o 7 0 2 5634.88 5676.15 89.93 o 8 0 2 306.00 292.57 5.53 o 9 0 2 6846.07 6769.26 130.07 o 10 0 2 1679.98 1607.86 32.94 o 11 0 2 181.12 179.30 6.24 o 12 0 2 2.89 7.03 1.77 o 13 0 2 212.81 227.51 7.39 o 14 0 2 180.61 182.07 6.85 o 15 0 2 53.48 60.31 5.73 o -16 1 2 18.02 17.18 3.87 o -15 1 2 0.33 -1.06 1.40 o -14 1 2 423.08 425.29 8.03 o -13 1 2 169.60 194.39 6.11 o -12 1 2 45.87 41.92 2.26 o -11 1 2 251.13 258.20 5.11 o -10 1 2 876.45 769.68 10.58 o -9 1 2 1376.59 1366.61 17.55 o -8 1 2 50.81 44.21 1.31 o -7 1 2 2771.32 2782.21 26.95 o -6 1 2 694.39 659.41 7.31 o -5 1 2 82.50 87.34 1.38 o -4 1 2 209.52 219.94 2.64 o -3 1 2 1039.33 1146.27 14.10 o -2 1 2 11166.14 10746.05 213.88 o -1 1 2 1803.34 2009.62 30.21 o 0 1 2 1107.58 1093.20 11.94 o 1 1 2 11507.71 10442.20 191.56 o 2 1 2 146.32 178.00 1.85 o 3 1 2 781.04 858.21 8.26 o 4 1 2 382.75 454.26 4.49 o 5 1 2 1141.46 1113.54 10.44 o 6 1 2 316.33 295.70 3.29 o 7 1 2 1729.30 1685.88 19.42 o 8 1 2 98.00 91.71 2.20 o 9 1 2 0.12 2.34 1.58 o 10 1 2 1268.15 1257.63 18.63 o 11 1 2 842.43 798.79 12.69 o 12 1 2 42.06 40.77 2.24 o 13 1 2 304.12 318.45 6.57 o 14 1 2 82.47 94.04 5.00 o -15 2 2 242.42 240.28 8.35 o 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2 59.51 71.28 1.41 o -5 3 2 4.56 3.85 0.61 o -4 3 2 0.01 0.76 0.27 o -3 3 2 2353.27 2283.18 34.23 o -2 3 2 105.40 130.27 2.63 o -1 3 2 3758.23 3657.86 48.26 o 0 3 2 194.08 167.50 2.52 o 1 3 2 165.19 214.34 2.78 o 2 3 2 408.71 435.64 4.82 o 3 3 2 61.30 56.26 1.01 o 4 3 2 320.09 320.72 4.20 o 5 3 2 343.20 332.58 4.02 o 6 3 2 324.49 345.36 3.95 o 7 3 2 159.51 181.67 2.73 o 8 3 2 62.54 60.09 2.43 o 9 3 2 145.61 149.43 4.21 o 10 3 2 79.64 84.64 3.27 o 11 3 2 238.25 256.19 6.34 o 12 3 2 227.80 216.91 5.91 o -12 4 2 47.15 36.98 4.04 o -11 4 2 263.27 274.15 7.72 o -10 4 2 214.55 233.48 6.71 o -9 4 2 369.23 344.81 6.84 o -8 4 2 26.73 23.56 3.25 o -7 4 2 115.12 116.84 2.65 o -6 4 2 53.53 51.57 1.42 o -5 4 2 489.98 468.73 5.79 o -4 4 2 14.21 9.69 0.47 o -3 4 2 1428.40 1371.40 20.02 o -2 4 2 140.65 151.10 3.59 o -1 4 2 18.25 21.74 1.27 o 0 4 2 0.03 0.21 0.40 o 1 4 2 726.59 697.15 13.08 o 2 4 2 640.31 625.85 9.84 o 3 4 2 481.39 453.83 5.19 o 4 4 2 309.49 320.07 3.96 o 5 4 2 397.80 401.43 5.24 o 6 4 2 111.49 116.28 2.50 o 7 4 2 310.73 334.39 6.86 o 8 4 2 395.84 413.99 8.28 o 9 4 2 902.72 941.90 20.34 o 10 4 2 105.92 123.11 4.80 o 11 4 2 18.36 14.48 2.69 o -11 5 2 52.59 61.32 4.38 o -10 5 2 70.65 92.22 3.92 o -9 5 2 39.03 44.30 2.69 o -8 5 2 220.23 222.01 4.94 o -7 5 2 55.07 48.66 2.85 o -6 5 2 247.37 241.64 5.76 o -5 5 2 256.44 246.14 9.97 o -4 5 2 194.60 184.00 8.44 o -3 5 2 100.51 98.54 4.41 o -2 5 2 845.80 802.43 26.74 o -1 5 2 309.53 306.63 7.72 o 0 5 2 12.86 9.27 0.95 o 1 5 2 1743.49 1639.92 26.35 o 2 5 2 22.22 16.67 3.20 o 3 5 2 0.19 0.52 0.99 o 4 5 2 6.85 8.94 0.70 o 5 5 2 448.78 419.30 6.90 o 6 5 2 99.49 102.06 4.31 o 7 5 2 348.14 362.62 7.47 o 8 5 2 13.34 16.88 3.20 o 9 5 2 2.76 3.03 1.68 o 10 5 2 201.73 207.04 8.61 o -7 6 2 2.07 2.19 2.19 o -6 6 2 47.88 47.67 4.72 o -5 6 2 79.77 76.00 5.73 o -4 6 2 15.29 15.32 3.03 o -3 6 2 54.33 42.12 4.89 o -2 6 2 13.50 17.01 3.37 o -1 6 2 87.20 88.15 6.57 o 0 6 2 31.43 24.25 3.87 o 1 6 2 3.07 5.56 2.69 o 2 6 2 130.80 117.18 4.08 o 3 6 2 15.20 22.22 5.64 o 4 6 2 6.70 6.60 1.53 o 5 6 2 55.77 59.70 3.58 o 6 6 2 15.17 17.06 2.14 o -16 1 3 36.11 32.39 3.54 o -15 1 3 15.96 15.48 2.00 o -14 1 3 41.24 38.86 2.58 o -13 1 3 13.05 11.72 1.36 o -12 1 3 64.83 67.58 2.92 o -11 1 3 34.50 37.66 1.89 o -10 1 3 53.38 44.24 1.68 o -9 1 3 57.20 51.11 1.80 o -8 1 3 505.10 482.72 6.84 o -7 1 3 527.11 547.53 6.30 o -6 1 3 12.96 10.99 0.62 o -5 1 3 2298.69 2445.95 27.21 o -4 1 3 1034.89 1009.37 12.81 o -3 1 3 104.47 95.07 1.57 o -2 1 3 1678.15 1714.66 26.62 o -1 1 3 1186.98 1203.98 16.43 o 0 1 3 143.79 140.96 1.87 o 1 1 3 1792.33 1792.75 18.30 o 2 1 3 3534.41 3569.01 31.67 o 3 1 3 1992.31 2138.53 19.20 o 4 1 3 1005.66 1033.58 10.26 o 5 1 3 312.37 315.40 3.41 o 6 1 3 2310.62 2400.38 23.28 o 7 1 3 427.08 454.36 6.58 o 8 1 3 100.22 95.07 2.32 o 9 1 3 146.69 141.07 3.41 o 10 1 3 3.75 11.63 6.83 o 11 1 3 43.22 48.33 2.27 o 12 1 3 4.65 5.63 1.19 o 13 1 3 15.94 14.14 1.87 o 14 1 3 1.96 -0.60 2.61 o -15 2 3 91.58 97.88 5.11 o -14 2 3 30.93 23.27 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