#------------------------------------------------------------------------------ #$Date: 2023-06-29 18:41:13 +0300 (Thu, 29 Jun 2023) $ #$Revision: 284688 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/27/2022781.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_2022781 _cell_angle_alpha 90.000 _cell_angle_beta 103.049 _cell_angle_gamma 90.000 _cell_length_a 13.9292 _cell_length_b 11.1969 _cell_length_c 12.8086 _exptl_crystal_F_000 1164.00 _reflns_d_resolution_high 0.6500 _cod_data_source_file wm5678IIsup3.hkl _cod_data_source_block II _shelx_title ' mo_d8v5802_0ma_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 300.33 _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 18959.74 18420.45 259.66 o 3 0 0 959.28 1137.22 21.03 o 4 0 0 5199.81 4910.09 67.93 o 5 0 0 14795.61 15017.42 191.71 o 6 0 0 11132.37 10331.85 143.95 o 7 0 0 4816.29 4468.96 71.98 o 8 0 0 22830.82 23220.29 364.77 o 9 0 0 17443.32 16861.70 262.77 o 10 0 0 9571.56 9505.42 169.19 o 11 0 0 21569.20 21141.68 516.86 o 12 0 0 237.82 153.24 26.26 o 13 0 0 28317.21 27918.98 543.45 o 14 0 0 756.65 541.25 40.94 o 15 0 0 9278.78 9531.26 202.57 o 16 0 0 2623.70 2656.04 91.18 o 17 0 0 9617.37 9995.35 218.16 o 18 0 0 2894.13 2985.95 117.23 o 19 0 0 4033.05 4161.87 131.88 o 20 0 0 3731.81 3651.79 130.17 o 2 1 0 616.87 725.11 9.56 o 3 1 0 81771.98 74862.99 802.16 o 4 1 0 3342.67 3178.06 34.00 o 5 1 0 35854.75 34756.31 310.29 o 6 1 0 18363.76 18465.49 174.77 o 7 1 0 8330.62 7545.04 79.06 o 8 1 0 21687.38 21677.53 290.00 o 9 1 0 14021.16 13895.19 137.86 o 10 1 0 10082.31 9952.31 125.74 o 11 1 0 3678.46 3720.47 61.68 o 12 1 0 18252.42 17866.86 231.36 o 13 1 0 433.87 373.77 24.32 o 14 1 0 13498.11 14135.99 203.30 o 15 1 0 55.40 67.25 21.57 o 16 1 0 9621.76 9721.31 148.26 o 17 1 0 2905.79 2841.02 69.29 o 18 1 0 8541.01 8571.46 135.55 o 19 1 0 6069.52 6136.51 115.92 o 20 1 0 4568.14 4622.24 102.31 o 0 2 0 20295.72 19231.31 225.63 o 1 2 0 3865.71 4012.62 36.85 o 2 2 0 44997.63 43057.44 361.76 o 3 2 0 27092.64 27489.14 239.38 o 4 2 0 40194.73 39400.12 334.21 o 5 2 0 8374.79 8004.81 78.25 o 6 2 0 37879.65 38975.61 349.18 o 7 2 0 4592.43 4307.46 47.91 o 8 2 0 12572.28 12771.07 163.45 o 9 2 0 15706.93 15656.07 152.01 o 10 2 0 925.43 835.08 27.79 o 11 2 0 14377.75 14191.47 188.57 o 12 2 0 19.50 13.85 13.88 o 13 2 0 11923.64 12105.57 176.23 o 14 2 0 159.49 136.10 24.33 o 15 2 0 8300.78 8266.08 134.71 o 16 2 0 449.54 473.38 31.71 o 17 2 0 9102.84 9112.35 150.34 o 18 2 0 2042.93 2015.25 64.24 o 19 2 0 4904.20 5117.11 104.84 o 20 2 0 1353.71 1393.19 61.20 o 1 3 0 22687.81 22638.66 197.23 o 2 3 0 4518.81 4778.18 46.37 o 3 3 0 6835.22 6445.75 60.32 o 4 3 0 6622.59 6984.76 67.58 o 5 3 0 51035.76 52241.26 453.09 o 6 3 0 13038.17 13966.24 126.68 o 7 3 0 8865.50 9403.15 90.07 o 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983.05 819.78 62.67 o 1 5 0 27.78 47.86 4.98 o 2 5 0 50.78 77.31 5.61 o 3 5 0 938.55 986.79 16.03 o 4 5 0 73.42 97.91 7.05 o 5 5 0 238.17 264.47 10.48 o 6 5 0 3166.59 3142.78 40.76 o 7 5 0 68.00 81.44 9.59 o 8 5 0 2292.18 2289.87 38.67 o 9 5 0 2171.34 2139.51 43.98 o 10 5 0 3966.18 4101.38 71.68 o 11 5 0 2573.15 2613.66 58.19 o 12 5 0 772.83 798.78 34.96 o 13 5 0 2727.07 2749.76 64.73 o 14 5 0 30.35 51.03 23.52 o 15 5 0 82.50 7.80 25.37 o 16 5 0 129.82 171.62 29.03 o 17 5 0 678.36 649.66 41.54 o 18 5 0 552.18 570.78 44.70 o 19 5 0 11.78 29.41 42.00 o 0 6 0 1803.45 1740.26 34.14 o 1 6 0 150.39 177.42 7.99 o 2 6 0 470.53 481.26 12.78 o 3 6 0 381.75 452.59 12.33 o 4 6 0 279.74 314.10 11.59 o 5 6 0 451.21 408.45 13.38 o 6 6 0 3043.47 2899.93 38.35 o 7 6 0 28.71 27.89 10.16 o 8 6 0 1640.53 1632.75 35.71 o 9 6 0 942.94 924.83 29.77 o 10 6 0 53.03 102.71 16.15 o 11 6 0 190.98 211.24 19.96 o 12 6 0 1061.17 1087.07 38.82 o 13 6 0 320.85 346.79 26.01 o 14 6 0 0.90 -19.07 23.96 o 15 6 0 74.92 86.95 28.26 o 16 6 0 69.26 71.35 37.78 o 17 6 0 3.21 -7.91 30.25 o 18 6 0 110.59 140.58 37.80 o 19 6 0 215.61 222.12 46.16 o 1 7 0 11793.61 12030.08 107.22 o 2 7 0 294.24 271.54 10.92 o 3 7 0 5221.20 5017.07 56.74 o 4 7 0 158.45 132.31 9.88 o 5 7 0 4983.37 4951.61 58.32 o 6 7 0 29.19 45.08 10.38 o 7 7 0 1075.45 1090.10 30.11 o 8 7 0 1023.95 971.55 34.06 o 9 7 0 202.06 199.13 17.46 o 10 7 0 7463.35 7385.30 115.99 o 11 7 0 39.77 46.18 17.65 o 12 7 0 1535.60 1491.05 45.79 o 13 7 0 65.15 61.18 22.49 o 14 7 0 780.80 775.97 38.52 o 15 7 0 142.33 120.46 28.55 o 16 7 0 885.27 880.61 49.19 o 17 7 0 313.15 228.38 43.83 o 18 7 0 2454.51 2622.91 88.42 o 19 7 0 896.68 852.07 60.09 o 0 8 0 21579.14 21244.27 321.05 o 1 8 0 1479.21 1447.52 28.66 o 2 8 0 11955.72 11765.62 126.11 o 3 8 0 17.54 26.80 10.17 o 4 8 0 8079.39 8088.06 101.02 o 5 8 0 364.44 407.45 18.70 o 6 8 0 2988.76 2981.25 53.20 o 7 8 0 11794.61 11579.17 150.81 o 8 8 0 2745.55 2687.30 56.57 o 9 8 0 10368.11 10264.38 159.56 o 10 8 0 2487.41 2468.07 56.09 o 11 8 0 1480.35 1486.13 45.78 o 12 8 0 5.03 29.42 21.18 o 13 8 0 6563.15 6492.75 112.84 o 14 8 0 14.52 25.30 26.15 o 15 8 0 3126.44 3110.45 83.24 o 16 8 0 135.42 143.81 34.58 o 17 8 0 3554.36 3557.74 111.90 o 18 8 0 1460.36 1459.43 106.44 o 1 9 0 21029.41 20500.29 238.18 o 2 9 0 114.47 113.43 13.98 o 3 9 0 4901.01 4948.15 72.67 o 4 9 0 3200.41 3240.20 58.42 o 5 9 0 12179.73 11823.94 204.17 o 6 9 0 18177.20 17332.96 207.91 o 7 9 0 6343.89 6438.15 92.28 o 8 9 0 6607.11 6743.72 114.72 o 9 9 0 5761.66 5662.24 102.46 o 10 9 0 4595.55 4504.74 83.63 o 11 9 0 570.17 567.94 31.98 o 12 9 0 10016.00 9914.47 154.81 o 13 9 0 6.92 6.81 25.01 o 14 9 0 7744.24 7687.87 151.29 o 15 9 0 2.06 10.51 31.83 o 16 9 0 6233.83 6074.80 137.11 o 17 9 0 970.74 903.48 59.86 o 0 10 0 31806.27 30650.91 513.81 o 1 10 0 6832.56 6471.31 97.21 o 2 10 0 8182.45 8283.40 125.24 o 3 10 0 3086.68 2998.40 55.45 o 4 10 0 17150.80 16927.98 204.59 o 5 10 0 7472.71 7114.82 106.40 o 6 10 0 8372.25 8154.26 116.36 o 7 10 0 3873.52 3834.56 71.49 o 8 10 0 4033.81 4013.26 77.59 o 9 10 0 9214.31 9126.50 141.72 o 10 10 0 2273.88 2226.43 58.12 o 11 10 0 9713.85 9551.22 150.15 o 12 10 0 759.96 751.63 41.86 o 13 10 0 16572.97 17092.01 277.88 o 14 10 0 279.02 197.42 33.53 o 15 10 0 12149.45 12026.28 217.01 o 16 10 0 151.42 62.35 46.89 o 1 11 0 9207.75 9200.99 137.90 o 2 11 0 1286.88 1274.54 38.61 o 3 11 0 16930.58 16653.78 244.58 o 4 11 0 8025.36 7883.77 119.06 o 5 11 0 13442.55 13261.96 170.88 o 6 11 0 6087.95 5820.87 89.92 o 7 11 0 5392.18 5359.97 89.35 o 8 11 0 11106.49 11252.28 188.14 o 9 11 0 2833.51 2783.84 69.98 o 10 11 0 7333.27 7354.75 132.38 o 11 11 0 1444.90 1443.39 63.06 o 12 11 0 14967.25 15206.37 252.70 o 13 11 0 151.72 34.10 32.54 o 14 11 0 10156.71 9988.97 212.05 o 15 11 0 16.08 55.23 46.87 o 16 11 0 8595.02 8700.89 179.97 o 0 12 0 13958.01 14249.17 300.04 o 1 12 0 62.17 46.82 18.34 o 2 12 0 10176.53 10269.49 154.10 o 3 12 0 1230.73 1241.09 43.39 o 4 12 0 8215.24 8330.65 132.41 o 5 12 0 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1504.81 1440.46 74.46 o 10 14 0 2430.55 2496.44 95.25 o 11 14 0 8292.44 8144.37 181.79 o 12 14 0 170.21 182.75 54.24 o 1 15 0 1204.09 1160.21 63.97 o 2 15 0 712.48 778.77 53.48 o 3 15 0 1465.61 1492.01 75.22 o 4 15 0 275.50 301.15 42.65 o 5 15 0 1864.03 1958.05 77.81 o 6 15 0 489.97 482.41 51.65 o 7 15 0 1179.69 997.52 64.52 o 8 15 0 1342.39 1343.56 79.60 o 9 15 0 463.85 435.50 57.51 o 10 15 0 239.96 246.99 68.10 o 0 16 0 523.69 451.93 120.47 o 1 16 0 146.76 259.57 50.80 o 2 16 0 591.14 590.81 54.31 o 3 16 0 14.40 19.32 57.33 o 4 16 0 18.60 -9.02 46.31 o 5 16 0 54.42 171.43 49.86 o 6 16 0 214.17 99.49 50.12 o 7 16 0 126.32 -51.35 51.35 o 1 17 0 272.32 276.94 56.40 o 2 17 0 4.67 41.70 57.03 o 3 17 0 21.71 57.21 58.86 o -21 1 1 1018.01 1005.33 63.21 o -20 1 1 52.81 27.37 37.05 o -19 1 1 401.11 390.88 37.26 o -18 1 1 4.42 -3.81 28.48 o -17 1 1 174.47 167.74 26.91 o -16 1 1 152.97 142.22 24.07 o -15 1 1 110.60 120.28 21.11 o -14 1 1 84.63 127.94 20.09 o -13 1 1 132.67 122.33 17.54 o -12 1 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2888.19 2855.54 59.53 o 14 2 1 883.30 822.03 36.70 o 15 2 1 1609.29 1582.14 51.00 o 16 2 1 1093.94 1043.27 49.48 o 17 2 1 5603.40 5680.79 109.21 o 18 2 1 171.46 179.66 34.47 o 19 2 1 3661.03 3467.46 87.63 o 20 2 1 1253.85 1253.01 81.90 o -20 3 1 351.36 262.89 41.64 o -19 3 1 3233.03 3181.88 82.49 o -18 3 1 1482.37 1489.22 60.44 o -17 3 1 5361.01 5518.18 106.65 o -16 3 1 1047.02 1163.69 45.54 o -15 3 1 2374.00 2305.72 57.13 o -14 3 1 5890.69 5854.35 97.76 o -13 3 1 118.12 115.99 17.58 o -12 3 1 7154.52 7092.49 108.12 o -11 3 1 2673.04 2494.77 53.94 o -10 3 1 17673.83 17568.76 216.69 o -9 3 1 36.90 65.10 9.62 o -8 3 1 17856.53 18197.80 183.93 o -7 3 1 91.14 114.74 8.59 o -6 3 1 37893.73 39108.96 328.24 o -5 3 1 4604.76 4557.31 47.58 o -4 3 1 56348.89 53724.37 453.54 o -3 3 1 2812.81 2637.00 28.79 o -2 3 1 16926.55 16836.92 152.20 o -1 3 1 3104.00 2928.55 33.26 o 0 3 1 2644.55 2836.50 28.76 o 1 3 1 8504.14 8526.45 75.93 o 2 3 1 508.41 518.93 11.37 o 3 3 1 11088.39 10845.57 97.17 o 4 3 1 16790.16 17269.91 151.77 o 5 3 1 39296.84 39601.17 354.13 o 6 3 1 513.76 659.47 14.90 o 7 3 1 7713.09 7259.78 88.58 o 8 3 1 7235.18 7397.40 75.53 o 9 3 1 10708.71 10206.59 150.03 o 10 3 1 11715.90 12071.88 164.04 o 11 3 1 11114.06 11483.76 166.01 o 12 3 1 2266.18 2157.70 53.79 o 13 3 1 2329.54 2415.66 54.97 o 14 3 1 3968.22 4063.18 77.51 o 15 3 1 2888.44 2852.53 68.01 o 16 3 1 12058.85 12116.15 185.23 o 17 3 1 1705.85 1691.10 65.59 o 18 3 1 5114.44 5007.20 106.99 o 19 3 1 752.86 791.45 48.30 o 20 3 1 3617.94 3989.66 104.14 o -20 4 1 6886.55 7071.82 154.53 o -19 4 1 409.73 365.27 41.51 o -18 4 1 4233.09 4141.08 94.54 o -17 4 1 2613.01 2558.21 70.55 o -16 4 1 6884.94 6922.01 121.68 o -15 4 1 2327.91 2361.20 60.86 o -14 4 1 3838.51 3920.56 76.94 o -13 4 1 9709.24 9685.74 140.88 o -12 4 1 2239.30 2249.69 51.76 o -11 4 1 25947.38 25771.37 311.26 o -10 4 1 465.53 449.91 20.76 o -9 4 1 14735.16 14827.08 166.67 o -8 4 1 5.49 20.87 9.57 o -7 4 1 33906.43 34195.98 354.85 o -6 4 1 483.09 473.41 12.98 o -5 4 1 37663.28 37898.19 332.07 o -4 4 1 6182.17 5952.78 58.19 o -3 4 1 73055.74 70546.80 593.36 o -2 4 1 1243.08 1580.53 19.04 o -1 4 1 11140.33 11480.79 100.04 o 0 4 1 27591.33 26785.29 224.21 o 1 4 1 6389.28 6460.00 60.45 o 2 4 1 38786.16 37925.64 308.82 o 3 4 1 914.21 1165.11 17.54 o 4 4 1 18484.57 18537.41 159.98 o 5 4 1 295.34 386.38 12.30 o 6 4 1 39035.05 40336.99 444.03 o 7 4 1 1431.55 1534.59 26.09 o 8 4 1 11781.17 11304.94 126.16 o 9 4 1 3107.69 3041.45 52.77 o 10 4 1 16575.07 15802.21 206.95 o 11 4 1 10509.45 10278.22 165.97 o 12 4 1 4299.85 4278.43 78.45 o 13 4 1 14625.05 14851.21 213.34 o 14 4 1 7320.99 7301.43 123.42 o 15 4 1 5933.92 5910.66 103.59 o 16 4 1 4061.92 4179.85 88.93 o 17 4 1 6281.38 6453.09 120.34 o 18 4 1 165.03 170.23 36.51 o 19 4 1 7598.92 7599.27 140.81 o 20 4 1 271.90 216.65 47.79 o -20 5 1 170.42 270.11 50.21 o -19 5 1 5064.65 5214.44 120.72 o -18 5 1 646.92 539.36 43.58 o -17 5 1 9685.93 9817.70 167.27 o -16 5 1 4652.78 4822.97 99.66 o -15 5 1 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