#------------------------------------------------------------------------------ #$Date: 2020-08-26 07:59:32 +0300 (Wed, 26 Aug 2020) $ #$Revision: 255657 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243554.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_2243554 _cell_angle_alpha 90.000 _cell_angle_beta 113.431 _cell_angle_gamma 90.000 _cell_length_a 11.8151 _cell_length_b 12.6367 _cell_length_c 6.4056 _exptl_crystal_F_000 1210.53 _reflns_d_resolution_high 0.6201 _cod_data_source_file pk2642Isup2.hkl _cod_data_source_block I _shelx_title ' mo_D18_196_j400b1_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 563.63 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 9744.25 9987.50 118.37 o 4 0 0 273435.81 263923.34 3127.42 o 6 0 0 45199.39 46065.21 506.52 o 8 0 0 80989.56 81162.18 801.75 o 10 0 0 42875.39 43805.09 590.66 o 12 0 0 9876.77 9783.67 199.66 o 14 0 0 20508.73 20666.59 430.91 o 16 0 0 1756.46 2343.14 333.39 o 1 1 0 4153.61 3791.00 42.28 o 3 1 0 36474.18 36239.77 261.87 o 5 1 0 21033.67 22939.93 170.45 o 7 1 0 27675.34 27830.99 206.41 o 9 1 0 359.97 462.90 34.13 o 11 1 0 5686.94 5784.94 107.40 o 13 1 0 1815.15 1854.66 101.71 o 15 1 0 1229.90 1121.21 155.11 o 17 1 0 65.25 393.48 245.72 o 0 2 0 136.93 207.64 9.05 o 2 2 0 15049.05 15534.75 107.86 o 4 2 0 1443.81 1541.03 24.76 o 6 2 0 11392.76 11721.63 104.95 o 8 2 0 3697.85 3823.65 76.56 o 10 2 0 1711.66 1820.01 57.31 o 12 2 0 4262.34 4174.73 116.56 o 14 2 0 18.37 265.73 110.60 o 16 2 0 3267.86 3603.31 224.23 o 1 3 0 1090.31 952.92 21.09 o 3 3 0 7100.41 7098.33 57.60 o 5 3 0 37636.54 38326.36 268.58 o 7 3 0 25747.41 26252.40 192.56 o 9 3 0 6079.91 6177.55 89.62 o 11 3 0 17898.95 17920.54 198.74 o 13 3 0 3076.14 3143.92 118.55 o 15 3 0 2631.66 2703.43 159.78 o 17 3 0 863.09 1343.26 274.79 o 0 4 0 9931.25 9871.52 104.34 o 2 4 0 317674.41 313797.97 3708.27 o 4 4 0 58763.54 61946.14 413.72 o 6 4 0 143167.09 146891.67 1072.40 o 8 4 0 14600.10 15106.62 164.54 o 10 4 0 24724.90 24577.88 269.94 o 12 4 0 24151.59 24245.73 306.54 o 14 4 0 5090.54 5199.57 212.80 o 16 4 0 13759.79 13495.25 349.00 o 1 5 0 1222.91 784.37 19.53 o 3 5 0 37692.15 38446.58 256.84 o 5 5 0 8731.95 8190.09 68.94 o 7 5 0 6312.83 6196.79 84.97 o 9 5 0 7282.58 6930.25 124.06 o 11 5 0 2016.24 1989.16 89.28 o 13 5 0 6560.61 6781.58 186.94 o 15 5 0 176.44 178.00 160.79 o 0 6 0 107142.68 111414.73 935.15 o 2 6 0 1820.07 1970.40 29.11 o 4 6 0 25284.65 25495.93 173.64 o 6 6 0 9982.25 9988.45 99.20 o 8 6 0 307.70 412.53 40.15 o 10 6 0 14319.36 13935.71 194.45 o 12 6 0 18.76 -9.47 79.66 o 14 6 0 7431.04 7059.86 344.04 o 16 6 0 1574.04 1515.86 207.13 o 1 7 0 385.06 438.94 20.26 o 3 7 0 9954.78 9998.26 89.13 o 5 7 0 31319.28 32027.57 242.93 o 7 7 0 3533.02 3473.28 73.80 o 9 7 0 9021.67 9135.55 132.87 o 11 7 0 89.03 143.96 79.75 o 13 7 0 5854.60 5500.17 205.74 o 15 7 0 1104.79 1357.74 186.12 o 0 8 0 102037.17 104845.26 946.02 o 2 8 0 23737.10 23580.85 165.02 o 4 8 0 40982.56 41564.50 301.71 o 6 8 0 15821.70 15880.71 166.67 o 8 8 0 28872.92 29045.41 286.84 o 10 8 0 12682.81 12860.80 221.25 o 12 8 0 9003.81 8684.65 220.05 o 14 8 0 2380.96 2464.15 202.99 o 16 8 0 5182.73 5771.63 349.76 o 1 9 0 22035.63 21819.48 163.09 o 3 9 0 2659.84 2560.70 53.88 o 5 9 0 21222.09 21235.56 185.55 o 7 9 0 4972.56 4722.68 113.72 o 9 9 0 17262.90 16938.37 223.29 o 11 9 0 1465.84 1555.96 116.18 o 13 9 0 4131.90 3762.08 219.06 o 15 9 0 3333.13 3497.89 229.21 o 0 10 0 5997.19 5818.46 119.44 o 2 10 0 28121.25 28556.67 229.58 o 4 10 0 7886.98 7930.62 105.91 o 6 10 0 10488.10 10659.69 126.02 o 8 10 0 11849.53 12080.24 188.40 o 10 10 0 62.21 125.61 94.70 o 12 10 0 9743.06 9986.86 385.22 o 14 10 0 363.03 98.56 227.90 o 1 11 0 254.94 227.14 45.47 o 3 11 0 82.06 49.47 45.99 o 5 11 0 0.55 54.77 40.85 o 7 11 0 864.45 1106.62 69.23 o 9 11 0 113.49 250.71 94.46 o 11 11 0 2642.81 3193.72 263.12 o 13 11 0 386.95 322.22 199.09 o 0 12 0 22515.57 22199.27 340.24 o 2 12 0 2064.90 2170.91 69.94 o 4 12 0 11531.91 11694.26 171.77 o 6 12 0 13773.58 13884.21 185.82 o 8 12 0 1449.59 1535.30 107.79 o 10 12 0 8497.13 9139.68 386.20 o 12 12 0 1134.27 1433.75 210.44 o 14 12 0 5836.37 6487.62 363.53 o 1 13 0 4594.61 4646.97 105.45 o 3 13 0 24498.03 24180.82 243.00 o 5 13 0 603.71 625.45 77.67 o 7 13 0 13328.14 13109.05 246.16 o 9 13 0 1562.47 1625.97 179.36 o 11 13 0 5318.25 5907.53 257.28 o 13 13 0 2283.79 2060.94 250.56 o 0 14 0 14824.53 14763.05 280.76 o 2 14 0 13990.83 13708.59 172.65 o 4 14 0 7792.13 7613.15 159.18 o 6 14 0 11693.88 11930.33 242.40 o 8 14 0 602.48 555.31 164.69 o 10 14 0 11826.39 11515.82 389.98 o 12 14 0 227.01 292.86 299.70 o 1 15 0 649.85 609.07 80.81 o 3 15 0 15.32 98.62 87.83 o 5 15 0 891.95 987.51 116.47 o 7 15 0 388.40 503.35 156.11 o 9 15 0 1191.74 1398.36 205.06 o 11 15 0 329.85 263.57 332.83 o 0 16 0 6.37 36.11 129.61 o 2 16 0 7419.00 7370.26 173.85 o 4 16 0 508.02 718.93 116.78 o 6 16 0 3180.23 3214.83 195.79 o 8 16 0 2298.90 2612.00 213.28 o 10 16 0 571.81 378.05 219.41 o 1 17 0 4655.81 4793.33 164.78 o 3 17 0 3699.19 3947.78 182.30 o 5 17 0 5718.86 5750.65 321.36 o 7 17 0 1046.86 766.26 207.60 o 9 17 0 3765.15 4028.06 379.74 o 0 18 0 19127.04 19726.37 495.09 o 2 18 0 954.95 1071.70 182.92 o 4 18 0 10302.23 11255.34 372.15 o 6 18 0 3195.76 3404.85 267.76 o 8 18 0 4771.46 4724.88 298.02 o 1 19 0 96.48 267.70 215.54 o 3 19 0 3759.40 3757.77 277.36 o 5 19 0 525.00 581.74 252.40 o 0 20 0 7559.91 7029.36 434.54 o 2 20 0 34.75 15.20 278.06 o -17 1 1 1120.07 1207.95 231.68 o -15 1 1 33.60 45.90 112.90 o -13 1 1 7007.46 6950.00 153.76 o -11 1 1 4152.20 3919.71 83.29 o -9 1 1 6166.19 5949.40 92.74 o -7 1 1 50.32 56.25 20.13 o -5 1 1 377.17 231.73 15.64 o -3 1 1 301.88 272.73 12.56 o -1 1 1 16.83 13.00 5.97 o 1 1 1 12525.14 12280.94 92.03 o 3 1 1 2837.13 2912.42 33.83 o 5 1 1 33602.45 34468.22 271.83 o 7 1 1 1730.19 1772.31 46.16 o 9 1 1 224.00 259.25 48.58 o 11 1 1 2676.45 2753.34 91.83 o 13 1 1 1243.11 1270.43 120.72 o 15 1 1 4277.31 4107.25 227.29 o -18 2 1 4901.57 5812.67 361.71 o -16 2 1 7229.86 7099.62 235.10 o -14 2 1 4003.07 4131.07 115.49 o -12 2 1 613.76 615.57 58.54 o -10 2 1 12.43 28.14 39.36 o -8 2 1 107.97 54.44 26.19 o -6 2 1 5307.65 5193.63 72.65 o -4 2 1 121.85 82.49 10.14 o -2 2 1 6063.05 5858.84 43.66 o 0 2 1 1877.92 1833.56 27.12 o 2 2 1 172.52 232.64 13.29 o 4 2 1 3059.71 3091.58 39.79 o 6 2 1 5838.28 5816.10 73.05 o 8 2 1 14354.16 13830.90 149.38 o 10 2 1 12127.78 11882.32 159.38 o 12 2 1 2364.67 2292.97 92.18 o 14 2 1 165.58 77.31 135.02 o 16 2 1 1087.17 1099.80 218.34 o -17 3 1 541.06 521.31 240.71 o -15 3 1 691.02 544.40 125.07 o -13 3 1 768.46 735.78 69.85 o -11 3 1 5388.69 5082.50 104.68 o -9 3 1 42.77 6.76 39.38 o -7 3 1 5098.07 4678.76 60.79 o -5 3 1 173.74 166.77 13.00 o -3 3 1 8531.24 8227.84 61.60 o -1 3 1 44.91 43.22 8.55 o 1 3 1 11842.73 11808.89 85.89 o 3 3 1 10079.94 10561.19 85.50 o 5 3 1 7721.05 7731.25 71.91 o 7 3 1 526.24 495.01 34.46 o 9 3 1 6321.78 6166.12 97.39 o 11 3 1 209.95 188.04 55.14 o 13 3 1 2813.15 2902.56 147.77 o 15 3 1 1194.78 1033.63 208.92 o -16 4 1 31.57 -94.93 173.03 o -14 4 1 100.74 155.66 94.57 o -12 4 1 911.68 881.32 69.73 o -10 4 1 2235.99 2264.74 61.02 o -8 4 1 8209.27 8007.18 92.43 o -6 4 1 12773.47 12757.82 110.89 o -4 4 1 1122.13 802.14 18.70 o -2 4 1 5918.44 5685.53 47.41 o 0 4 1 16940.15 16887.72 112.84 o 2 4 1 830.28 860.60 23.14 o 4 4 1 1.66 5.74 17.39 o 6 4 1 8493.44 8446.88 103.70 o 8 4 1 931.15 1011.77 53.15 o 10 4 1 6870.19 6859.95 128.73 o 12 4 1 752.85 832.59 109.67 o 14 4 1 1141.63 1224.31 149.24 o 16 4 1 136.02 20.18 241.72 o -17 5 1 68.01 187.51 206.93 o -15 5 1 2481.43 2648.07 164.18 o -13 5 1 4213.21 4423.18 154.61 o -11 5 1 12704.03 12395.90 173.55 o -9 5 1 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140.43 207.67 57.17 o 3 13 1 142.32 116.62 53.97 o 5 13 1 263.83 243.70 77.68 o 7 13 1 937.48 876.45 117.62 o 9 13 1 21.66 -67.06 170.83 o 11 13 1 1173.37 1580.61 210.33 o -12 14 1 354.19 247.71 215.90 o -10 14 1 5432.05 5101.56 242.81 o -8 14 1 98.39 198.46 133.34 o -6 14 1 11289.63 11126.23 202.44 o -4 14 1 16.78 6.67 70.82 o -2 14 1 15108.52 14961.52 187.34 o 0 14 1 8.42 32.82 67.24 o 2 14 1 11228.31 10909.41 179.74 o 4 14 1 2244.73 2244.14 117.38 o 6 14 1 955.77 907.12 121.90 o 8 14 1 7948.00 8365.37 311.75 o 10 14 1 86.06 140.17 186.51 o -11 15 1 8986.42 9135.78 333.39 o -9 15 1 81.25 -121.06 199.03 o -7 15 1 7592.26 7595.43 220.63 o -5 15 1 1113.37 1142.20 104.75 o -3 15 1 823.49 665.29 102.65 o -1 15 1 13170.60 13047.82 183.52 o 1 15 1 925.08 1029.92 83.71 o 3 15 1 12863.28 12693.01 237.37 o 5 15 1 6360.58 6325.45 211.69 o 7 15 1 10158.74 10415.56 277.92 o 9 15 1 979.94 1117.94 194.60 o -10 16 1 401.75 745.16 235.21 o -8 16 1 5690.04 5686.75 283.06 o -6 16 1 1384.42 1513.07 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