#------------------------------------------------------------------------------ #$Date: 2020-06-06 01:23:54 +0300 (Sat, 06 Jun 2020) $ #$Revision: 252947 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022136.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_2022136 _cell_angle_alpha 90.000 _cell_angle_beta 127.378 _cell_angle_gamma 90.000 _cell_length_a 8.7720 _cell_length_b 11.5579 _cell_length_c 14.0700 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7330 _cod_data_source_file wp30045sup5.hkl _cod_data_source_block 5 _shelx_title ' 5_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.70 _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 13436.62 11627.79 704.83 o 3 0 0 18519.96 16415.79 2202.40 o 4 0 0 4392.04 4344.54 62.53 o 5 0 0 2172.15 2299.98 72.75 o 6 0 0 5701.15 5629.19 146.51 o 7 0 0 1592.93 1687.93 40.38 o 8 0 0 556.26 639.96 26.79 o 9 0 0 801.60 882.26 8.47 o 1 1 0 5136.77 4492.22 116.64 o 2 1 0 15540.86 15101.09 374.17 o 3 1 0 1091.02 1119.03 11.97 o 4 1 0 13914.44 14362.81 217.10 o 5 1 0 5609.85 5228.51 65.00 o 6 1 0 36.66 45.41 1.94 o 7 1 0 2210.20 2211.20 11.17 o 8 1 0 977.89 1077.64 17.49 o 9 1 0 0.64 3.75 2.79 o 1 2 0 2163.56 2236.86 19.02 o 2 2 0 5492.58 4957.36 82.16 o 3 2 0 25900.13 26195.17 333.30 o 4 2 0 2901.19 2728.87 48.18 o 5 2 0 1290.03 1201.17 58.37 o 6 2 0 4727.54 4754.03 47.08 o 7 2 0 1418.37 1516.03 37.15 o 8 2 0 496.20 496.50 10.03 o 9 2 0 770.50 760.14 48.96 o 2 3 0 16543.61 16139.82 452.75 o 3 3 0 58.08 74.11 2.23 o 4 3 0 10005.36 9468.52 94.34 o 5 3 0 4609.09 4246.02 73.78 o 6 3 0 29.97 34.84 1.76 o 7 3 0 2458.11 2756.94 56.73 o 8 3 0 1200.45 1271.11 34.98 o 9 3 0 0.96 1.70 2.29 o 1 4 0 13145.65 14031.78 211.66 o 2 4 0 6856.69 6614.63 142.93 o 3 4 0 15556.56 14165.12 554.36 o 4 4 0 2466.27 2332.99 26.52 o 5 4 0 2020.92 1963.94 45.73 o 6 4 0 5331.48 5359.97 134.76 o 7 4 0 425.95 469.98 10.68 o 8 4 0 420.55 458.74 9.71 o 9 4 0 736.78 486.21 108.72 o 1 5 0 5332.92 4704.74 126.20 o 2 5 0 13743.38 13010.85 55.02 o 3 5 0 240.05 252.38 9.95 o 4 5 0 9735.76 9652.36 75.79 o 5 5 0 3824.28 3603.09 48.37 o 6 5 0 110.62 112.30 2.31 o 7 5 0 1323.21 1345.68 26.69 o 8 5 0 1208.33 1280.50 28.86 o 9 5 0 2.31 4.22 2.70 o 1 6 0 5780.95 5809.01 85.89 o 2 6 0 10847.89 10439.17 200.98 o 3 6 0 8299.85 7859.43 207.92 o 4 6 0 3087.27 3107.28 58.58 o 5 6 0 1056.45 1061.01 27.62 o 6 6 0 4215.66 4245.39 43.70 o 7 6 0 668.49 704.60 30.43 o 8 6 0 186.90 176.84 9.46 o 1 7 0 8733.17 8430.93 243.13 o 2 7 0 8507.94 8267.51 83.24 o 3 7 0 43.43 46.75 2.96 o 4 7 0 5330.65 5270.13 39.88 o 5 7 0 4022.27 4053.48 45.36 o 6 7 0 467.29 487.18 4.90 o 7 7 0 1210.26 1323.32 78.19 o 8 7 0 677.46 665.13 40.32 o 0 8 0 10307.08 10468.91 78.87 o 1 8 0 3854.73 3817.69 92.81 o 2 8 0 2538.36 2426.09 42.06 o 3 8 0 7884.80 7486.29 80.94 o 4 8 0 2197.20 2321.34 19.10 o 5 8 0 575.31 541.96 12.91 o 6 8 0 2637.56 2656.49 70.18 o 7 8 0 827.19 861.07 41.89 o 8 8 0 207.76 164.13 8.94 o 1 9 0 6868.86 6943.29 196.52 o 2 9 0 7754.37 7708.76 54.23 o 3 9 0 429.21 434.31 3.49 o 4 9 0 2493.09 2541.43 45.45 o 5 9 0 3342.46 3286.87 80.58 o 6 9 0 0.47 5.68 1.91 o 7 9 0 576.45 623.05 38.62 o 0 10 0 7069.64 7563.69 144.52 o 1 10 0 2228.35 2181.33 41.86 o 2 10 0 1313.64 1374.60 7.98 o 3 10 0 5231.63 5239.09 26.42 o 4 10 0 1100.85 1131.89 8.44 o 5 10 0 1088.34 1085.38 24.44 o 6 10 0 2330.66 2263.08 53.89 o 7 10 0 115.56 117.46 6.49 o 1 11 0 3905.13 3796.47 54.38 o 2 11 0 6251.84 6607.35 55.61 o 3 11 0 86.38 89.93 1.66 o 4 11 0 1473.67 1574.42 16.48 o 5 11 0 1687.88 1621.75 65.15 o 6 11 0 35.50 40.91 1.80 o 0 12 0 2661.52 3105.61 50.32 o 1 12 0 1090.35 1082.85 24.20 o 2 12 0 950.09 1010.64 16.45 o 3 12 0 3252.31 3597.43 47.45 o 4 12 0 644.76 691.87 3.44 o 5 12 0 261.78 258.93 5.00 o 6 12 0 1188.80 1067.05 39.25 o 1 13 0 3688.60 3724.01 97.67 o 2 13 0 1904.16 1835.33 42.56 o 3 13 0 0.16 5.19 1.73 o 4 13 0 1886.91 2010.89 35.01 o 5 13 0 1181.78 987.59 44.33 o 0 14 0 2697.75 3139.84 91.27 o 1 14 0 980.53 957.55 25.39 o 2 14 0 389.99 407.59 10.96 o 3 14 0 1701.42 1844.63 49.87 o 4 14 0 480.48 484.80 14.32 o 1 15 0 1643.26 1770.46 21.30 o 2 15 0 1084.38 993.85 58.10 o -9 1 1 0.00 1.96 2.39 o -8 1 1 0.21 1.33 2.38 o -7 1 1 23.71 24.95 1.98 o -6 1 1 287.22 276.23 10.12 o -5 1 1 195.55 200.54 7.54 o -4 1 1 44.97 38.08 1.57 o -3 1 1 282.75 304.54 6.62 o -2 1 1 0.03 3.92 1.24 o 1 1 1 28.01 28.68 1.63 o 2 1 1 3316.17 3202.37 98.30 o 3 1 1 0.05 1.56 1.46 o 4 1 1 3.09 12.32 1.39 o 5 1 1 33.87 37.81 1.78 o 6 1 1 28.35 31.14 1.48 o 7 1 1 75.50 73.96 2.60 o 8 1 1 7.23 5.66 1.72 o 9 1 1 0.08 0.92 2.29 o -9 2 1 0.66 -1.90 2.42 o -8 2 1 10.94 12.80 2.27 o -7 2 1 0.00 0.10 1.77 o -6 2 1 1.55 3.21 1.46 o -5 2 1 204.42 187.86 4.60 o -4 2 1 1316.95 1334.26 35.71 o -3 2 1 207.15 171.42 2.77 o -2 2 1 608.52 539.97 14.61 o 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o 0 4 1 1978.26 1942.88 25.41 o 1 4 1 4096.29 4369.54 48.31 o 2 4 1 353.29 335.83 3.01 o 3 4 1 1.11 2.61 1.25 o 4 4 1 233.22 231.67 3.98 o 5 4 1 33.36 28.76 1.48 o 6 4 1 136.34 139.64 6.33 o 7 4 1 2.49 3.32 1.71 o 8 4 1 1.67 2.88 2.10 o -9 5 1 24.52 26.44 3.55 o -8 5 1 5.67 4.87 1.88 o -7 5 1 263.56 274.57 13.49 o -6 5 1 35.06 34.76 1.59 o -5 5 1 12.15 15.16 1.40 o -4 5 1 634.02 590.40 10.64 o -3 5 1 8.21 6.31 1.25 o -2 5 1 82.38 79.48 1.89 o -1 5 1 69.07 53.29 1.46 o 0 5 1 1057.74 1055.08 4.55 o 1 5 1 647.44 689.90 11.05 o 2 5 1 36.71 30.61 1.41 o 3 5 1 53.96 55.55 1.93 o 4 5 1 23.53 26.37 1.66 o 5 5 1 371.88 368.05 4.10 o 6 5 1 3.30 4.83 1.44 o 7 5 1 38.94 36.59 2.21 o 8 5 1 80.08 82.15 3.11 o -9 6 1 18.06 17.07 4.32 o -8 6 1 47.51 44.26 2.29 o -7 6 1 86.46 82.63 2.56 o -6 6 1 7.33 9.45 1.71 o -5 6 1 32.50 40.21 1.90 o -4 6 1 8.49 12.41 1.76 o -3 6 1 505.13 495.73 3.13 o -2 6 1 1025.67 929.16 10.01 o -1 6 1 30.80 37.43 1.31 o 0 6 1 83.89 72.60 1.81 o 1 6 1 232.47 232.02 6.32 o 2 6 1 1.17 4.95 1.23 o 3 6 1 425.93 422.29 2.90 o 4 6 1 238.93 232.41 3.56 o 5 6 1 16.73 15.53 1.43 o 6 6 1 1.14 0.01 1.59 o 7 6 1 13.70 12.89 1.77 o 8 6 1 92.23 78.25 6.11 o -8 7 1 21.86 21.49 2.00 o -7 7 1 483.86 504.21 30.14 o -6 7 1 138.47 130.61 3.85 o -5 7 1 166.77 160.59 6.51 o -4 7 1 1215.54 1098.35 11.44 o -3 7 1 19.42 19.93 1.48 o -2 7 1 355.92 349.56 3.86 o -1 7 1 72.22 66.30 1.82 o 0 7 1 2935.05 3083.69 60.35 o 1 7 1 1609.12 1574.78 12.61 o 2 7 1 367.89 345.37 6.11 o 3 7 1 370.35 358.53 3.98 o 4 7 1 12.99 12.74 1.37 o 5 7 1 784.10 771.25 12.51 o 6 7 1 70.48 74.17 1.92 o 7 7 1 68.97 70.48 5.69 o 8 7 1 134.52 128.09 9.31 o -8 8 1 12.74 14.83 2.65 o -7 8 1 47.27 47.20 2.04 o -6 8 1 1.39 2.57 1.88 o -5 8 1 332.35 351.50 4.01 o -4 8 1 611.00 616.23 4.96 o -3 8 1 57.46 62.42 1.64 o -2 8 1 1151.57 1115.81 10.82 o -1 8 1 31.56 35.03 1.88 o 0 8 1 522.50 511.31 12.44 o 1 8 1 585.85 547.37 15.00 o 2 8 1 86.90 81.71 1.53 o 3 8 1 299.30 286.36 2.29 o 4 8 1 49.08 54.21 1.73 o 5 8 1 78.36 77.21 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206.52 215.38 2.83 o -2 11 1 44.53 48.76 1.60 o -1 11 1 1413.88 1423.99 27.33 o 0 11 1 948.45 912.41 13.05 o 1 11 1 707.94 669.20 8.29 o 2 11 1 998.24 1015.96 11.28 o 3 11 1 76.90 83.73 1.74 o 4 11 1 20.67 19.98 1.65 o 5 11 1 318.18 323.06 3.38 o 6 11 1 124.51 107.99 3.39 o -6 12 1 150.57 131.68 9.91 o -5 12 1 73.93 78.78 2.64 o -4 12 1 131.07 140.46 2.12 o -3 12 1 700.54 725.94 7.98 o -2 12 1 226.88 287.60 2.62 o -1 12 1 5.49 6.81 1.47 o 0 12 1 444.03 479.78 7.64 o 1 12 1 715.51 726.40 8.34 o 2 12 1 25.10 26.00 1.37 o 3 12 1 111.02 129.23 3.41 o 4 12 1 507.89 516.02 6.82 o 5 12 1 9.78 11.30 1.93 o -5 13 1 163.59 167.16 7.65 o -4 13 1 696.75 768.81 7.54 o -3 13 1 155.26 156.90 5.43 o -2 13 1 59.80 63.75 1.77 o -1 13 1 527.25 573.33 6.89 o 0 13 1 202.37 215.07 3.48 o 1 13 1 45.15 48.97 1.61 o 2 13 1 475.85 528.15 14.54 o 3 13 1 144.70 161.84 2.38 o 4 13 1 48.49 41.78 2.17 o -4 14 1 49.31 50.57 2.31 o -3 14 1 239.87 235.09 5.07 o -2 14 1 747.49 783.31 16.38 o -1 14 1 64.09 74.49 2.24 o 0 14 1 563.64 592.10 14.64 o 1 14 1 670.23 662.70 14.14 o 2 14 1 0.40 2.49 1.62 o 3 14 1 365.87 353.62 9.00 o -3 15 1 142.68 135.24 5.87 o -2 15 1 87.94 87.36 3.71 o -1 15 1 1091.04 1185.08 33.22 o 0 15 1 156.12 171.35 2.57 o 1 15 1 84.51 94.45 6.63 o 2 15 1 783.19 742.66 24.44 o -10 0 2 334.95 357.62 51.71 o -9 0 2 235.99 254.51 7.06 o -8 0 2 1996.63 2293.71 450.94 o -7 0 2 2616.02 2672.52 205.45 o -6 0 2 1193.53 1206.95 143.78 o -5 0 2 10398.98 9396.06 231.23 o -4 0 2 11941.42 11270.62 618.77 o -3 0 2 1108.38 989.92 77.01 o 0 0 2 443.01 332.10 5.54 o 2 0 2 1439.94 1356.57 30.03 o 3 0 2 2436.30 2398.54 158.18 o 4 0 2 6418.93 6307.89 19.94 o 5 0 2 3743.22 3917.46 170.79 o 6 0 2 137.26 144.28 4.15 o 7 0 2 2059.53 2106.25 45.71 o 8 0 2 880.81 902.75 37.28 o -10 1 2 377.84 353.52 18.11 o -9 1 2 1922.28 2397.81 204.40 o -8 1 2 176.68 182.09 6.14 o -7 1 2 1843.75 1718.56 48.38 o -6 1 2 7795.95 8240.79 206.87 o -5 1 2 1443.72 1175.72 53.37 o -4 1 2 7267.85 6433.06 175.90 o -3 1 2 31925.90 24178.98 50.30 o -2 1 2 32.99 59.38 2.04 o -1 1 2 6755.81 6236.48 389.33 o 0 1 2 8497.63 8356.42 222.16 o 1 1 2 10057.36 10213.26 104.62 o 2 1 2 3350.53 2789.93 48.80 o 3 1 2 13141.53 12577.80 214.90 o 4 1 2 1711.58 1784.46 47.64 o 5 1 2 3700.08 3617.00 46.95 o 6 1 2 2504.89 2604.53 76.81 o 7 1 2 73.57 80.61 2.25 o 8 1 2 352.70 317.77 14.43 o -10 2 2 283.12 271.70 38.60 o -9 2 2 150.88 181.69 5.66 o -8 2 2 2063.85 2102.53 42.81 o -7 2 2 2843.94 3353.98 151.42 o -6 2 2 1657.91 1795.25 78.30 o -5 2 2 9722.34 9428.06 149.17 o -4 2 2 3898.54 3554.83 69.79 o -3 2 2 904.71 760.02 9.85 o -1 2 2 14439.46 14510.12 460.35 o 0 2 2 246.33 258.70 3.34 o 1 2 2 28130.07 30717.52 449.27 o 2 2 2 4219.61 3839.63 54.92 o 3 2 2 610.19 515.89 29.57 o 4 2 2 9036.87 8071.74 165.59 o 5 2 2 2810.16 2835.08 83.48 o 6 2 2 111.83 128.93 4.52 o 7 2 2 1456.02 1427.71 60.62 o 8 2 2 723.47 635.72 19.37 o -10 3 2 340.86 271.43 21.33 o -9 3 2 1329.30 1312.27 50.28 o -8 3 2 78.07 83.01 3.19 o -7 3 2 1710.71 1776.77 49.54 o -6 3 2 7920.81 7958.68 88.13 o -5 3 2 730.58 672.39 9.95 o -4 3 2 5180.26 4764.03 86.68 o -3 3 2 25245.12 23267.23 1279.86 o -2 3 2 1922.10 1738.87 37.49 o -1 3 2 14684.00 13779.30 367.50 o 1 3 2 2515.13 2436.03 74.59 o 2 3 2 11965.88 11535.89 175.17 o 3 3 2 11656.45 10744.84 145.95 o 4 3 2 1162.04 1101.77 20.82 o 5 3 2 2572.57 2538.04 35.36 o 6 3 2 2487.58 2256.29 44.13 o 7 3 2 242.95 237.09 4.34 o 8 3 2 500.36 479.10 17.62 o -9 4 2 109.92 103.79 10.93 o -8 4 2 2053.58 2268.51 192.04 o -7 4 2 2386.92 2494.12 58.41 o -6 4 2 154.51 164.45 2.76 o -5 4 2 11744.50 11308.02 67.21 o -4 4 2 7053.81 6405.22 93.50 o -3 4 2 523.97 438.94 10.79 o -2 4 2 19575.44 19075.74 345.83 o -1 4 2 16342.36 16356.24 134.35 o 0 4 2 6207.23 6119.36 52.27 o 1 4 2 17048.57 16694.40 448.84 o 2 4 2 10442.61 9838.80 102.54 o 3 4 2 1015.92 1036.41 18.73 o 4 4 2 6644.25 6562.89 44.89 o 5 4 2 2264.77 2236.71 35.57 o 6 4 2 252.40 270.35 2.65 o 7 4 2 1584.22 1765.08 66.00 o 8 4 2 302.63 299.29 9.41 o -9 5 2 1063.77 1072.43 86.99 o -8 5 2 296.61 307.55 13.47 o -7 5 2 2221.93 2342.78 107.77 o -6 5 2 4645.69 4773.51 89.45 o -5 5 2 24.08 29.66 1.76 o -4 5 2 4090.69 3594.79 46.18 o -3 5 2 19369.96 19216.55 78.87 o -2 5 2 376.67 320.50 10.45 o -1 5 2 7845.51 7366.58 41.35 o 0 5 2 9432.43 8699.77 47.78 o 1 5 2 2264.40 2032.02 46.18 o 2 5 2 2419.64 2008.50 20.59 o 3 5 2 10299.63 9927.74 160.89 o 4 5 2 923.29 891.45 7.52 o 5 5 2 2697.03 2647.36 9.83 o 6 5 2 1982.02 2143.75 42.10 o 7 5 2 247.34 262.60 14.35 o 8 5 2 212.43 208.77 7.39 o -9 6 2 42.21 38.64 3.08 o -8 6 2 2076.08 1979.55 114.83 o -7 6 2 1011.99 980.80 64.87 o -6 6 2 364.01 367.46 7.65 o -5 6 2 7303.96 7543.38 184.23 o -4 6 2 5355.55 4962.79 102.90 o -3 6 2 1825.37 1723.26 20.10 o -2 6 2 12490.64 11868.16 242.39 o -1 6 2 19654.96 19296.74 241.41 o 0 6 2 3266.89 3334.32 10.46 o 1 6 2 20780.74 20676.06 407.03 o 2 6 2 5864.50 5409.42 55.23 o 3 6 2 2132.52 2146.46 35.98 o 4 6 2 3717.70 3624.30 100.42 o 5 6 2 2568.73 2518.29 44.85 o 6 6 2 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