#------------------------------------------------------------------------------ #$Date: 2021-04-10 07:45:59 +0300 (Sat, 10 Apr 2021) $ #$Revision: 264028 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022351.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_2022351 _cell_angle_alpha 90.000 _cell_angle_beta 107.017 _cell_angle_gamma 90.000 _cell_length_a 13.6816 _cell_length_b 12.5767 _cell_length_c 22.5401 _exptl_crystal_F_000 1864.00 _reflns_d_resolution_high 0.7101 _cod_data_source_file ov3150IIsup3.hkl _cod_data_source_block II _shelx_title ' TSBB-116 (L0503)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.29 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2713.06 2409.01 41.69 o 4 0 0 40352.38 37939.59 776.84 o 6 0 0 7.68 7.96 14.63 o 8 0 0 30666.66 29845.45 344.04 o 10 0 0 3582.22 3293.85 81.32 o 12 0 0 1621.59 1620.61 52.65 o 14 0 0 177.41 75.88 44.80 o 16 0 0 3052.42 3110.16 148.01 o 18 0 0 15.63 -29.18 113.45 o 1 1 0 30400.70 8498.66 4136.35 o 2 1 0 16402.32 15817.44 150.43 o 3 1 0 50906.80 48863.62 426.61 o 4 1 0 277.22 268.79 10.78 o 5 1 0 5274.16 4910.25 45.03 o 6 1 0 4418.38 3672.18 39.19 o 7 1 0 38503.82 39327.08 398.45 o 8 1 0 5575.01 5524.06 52.93 o 9 1 0 8934.65 8879.43 96.05 o 10 1 0 6145.58 5816.30 67.66 o 11 1 0 5218.35 5206.78 67.37 o 12 1 0 225.04 185.90 16.24 o 13 1 0 11.76 -15.08 15.08 o 14 1 0 1276.30 1201.75 58.76 o 15 1 0 16.90 0.06 35.68 o 16 1 0 654.91 753.79 48.50 o 17 1 0 1234.96 1144.44 64.87 o 18 1 0 47.96 26.30 53.42 o 0 2 0 26398.46 26549.70 394.23 o 1 2 0 624.34 621.00 14.59 o 2 2 0 4225.31 4180.81 41.37 o 3 2 0 60499.55 58430.25 446.12 o 4 2 0 2158.04 2091.71 22.51 o 5 2 0 60205.01 58073.38 474.62 o 6 2 0 3.28 24.75 10.19 o 7 2 0 1380.98 1370.31 21.42 o 8 2 0 16312.10 16244.46 140.48 o 9 2 0 4633.05 4629.37 67.60 o 10 2 0 2223.27 2111.65 50.56 o 11 2 0 929.72 866.01 30.37 o 12 2 0 1014.47 1001.41 29.83 o 13 2 0 5968.13 6290.01 154.15 o 14 2 0 4.55 -34.03 34.03 o 15 2 0 86.57 22.67 52.96 o 16 2 0 1295.19 1291.49 71.22 o 17 2 0 9.14 -43.05 43.05 o 18 2 0 14.57 68.69 49.79 o 1 3 0 1375.10 1684.73 35.50 o 2 3 0 41266.66 40345.77 302.88 o 3 3 0 4045.14 3831.06 34.93 o 4 3 0 5720.70 5924.93 58.55 o 5 3 0 333.97 253.34 10.45 o 6 3 0 44771.98 45856.61 406.05 o 7 3 0 258.64 212.67 13.57 o 8 3 0 3144.44 2913.98 42.50 o 9 3 0 249.30 217.58 18.95 o 10 3 0 8131.62 8311.31 136.45 o 11 3 0 1207.63 1107.86 33.36 o 12 3 0 320.92 274.06 22.82 o 13 3 0 2313.62 2106.18 78.95 o 14 3 0 5012.02 4972.79 112.93 o 15 3 0 585.04 632.04 55.59 o 16 3 0 689.75 678.86 103.78 o 17 3 0 677.49 518.80 53.58 o 18 3 0 251.76 179.86 50.58 o 0 4 0 61725.54 63045.91 760.35 o 1 4 0 10641.96 11397.97 96.55 o 2 4 0 987.30 832.30 13.44 o 3 4 0 28414.03 27857.83 215.16 o 4 4 0 5643.57 6172.33 56.73 o 5 4 0 22723.48 22777.94 190.12 o 6 4 0 3323.04 3408.37 41.74 o 7 4 0 8875.86 8944.96 83.72 o 8 4 0 11724.32 11910.99 108.06 o 9 4 0 1629.60 1630.00 30.47 o 10 4 0 12333.02 12667.55 162.08 o 11 4 0 2967.88 2815.99 50.25 o 12 4 0 49.49 76.48 21.91 o 13 4 0 960.69 999.93 43.27 o 14 4 0 19.78 72.13 41.68 o 15 4 0 564.13 575.38 50.16 o 16 4 0 42.71 54.11 41.58 o 17 4 0 661.44 710.90 79.33 o 1 5 0 6744.53 6313.73 63.52 o 2 5 0 24049.92 24309.54 204.41 o 3 5 0 39832.07 41329.32 331.94 o 4 5 0 1088.36 1068.21 15.47 o 5 5 0 5814.36 6198.04 64.39 o 6 5 0 793.39 775.91 20.84 o 7 5 0 6347.84 6501.79 64.42 o 8 5 0 3891.53 3663.18 65.12 o 9 5 0 3293.05 3258.79 50.82 o 10 5 0 9940.28 10343.49 159.71 o 11 5 0 2899.88 2925.30 53.48 o 12 5 0 18.63 18.31 26.24 o 13 5 0 591.63 541.01 40.63 o 14 5 0 234.04 190.21 57.35 o 15 5 0 11.32 53.78 40.52 o 16 5 0 1100.89 1117.61 87.02 o 17 5 0 81.86 -16.95 53.24 o 0 6 0 19515.54 18667.37 275.08 o 1 6 0 4771.24 4836.42 51.15 o 2 6 0 6259.16 6909.19 72.83 o 3 6 0 68.12 63.18 9.80 o 4 6 0 8083.47 7947.08 73.75 o 5 6 0 5418.13 5084.66 52.08 o 6 6 0 22.43 27.48 11.10 o 7 6 0 8219.46 8442.01 85.84 o 8 6 0 12651.23 12773.12 134.26 o 9 6 0 667.35 693.08 29.01 o 10 6 0 20.27 31.08 16.46 o 11 6 0 51.46 33.36 14.56 o 12 6 0 1710.58 1652.59 61.86 o 13 6 0 1016.78 1087.97 44.57 o 14 6 0 249.13 232.40 51.14 o 15 6 0 2063.46 2316.95 88.08 o 16 6 0 772.20 817.98 62.97 o 17 6 0 164.14 198.30 58.75 o 1 7 0 739.79 775.94 17.41 o 2 7 0 3866.39 3929.78 51.35 o 3 7 0 1455.65 1482.95 27.85 o 4 7 0 666.14 678.49 21.14 o 5 7 0 9239.66 9248.46 94.43 o 6 7 0 2991.22 2936.27 39.91 o 7 7 0 1869.59 1852.98 31.00 o 8 7 0 1260.95 1261.39 30.08 o 9 7 0 119.68 103.98 19.45 o 10 7 0 5846.65 5888.58 106.99 o 11 7 0 508.06 503.81 28.55 o 12 7 0 313.31 354.32 38.00 o 13 7 0 5281.71 5876.33 148.25 o 14 7 0 123.65 56.48 41.03 o 15 7 0 1158.16 1272.86 89.92 o 16 7 0 913.85 1038.55 116.94 o 0 8 0 463.37 448.44 35.14 o 1 8 0 143.29 171.51 14.72 o 2 8 0 8181.07 8284.59 85.09 o 3 8 0 3033.90 2904.90 43.70 o 4 8 0 5297.12 5382.74 64.81 o 5 8 0 8245.47 8636.05 114.04 o 6 8 0 180.08 197.68 14.94 o 7 8 0 43.29 72.89 15.51 o 8 8 0 130.02 91.02 17.82 o 9 8 0 1391.14 1370.81 39.84 o 10 8 0 1303.26 1353.32 42.85 o 11 8 0 504.28 408.91 32.86 o 12 8 0 5621.68 5949.13 161.33 o 13 8 0 2647.62 2914.26 126.87 o 14 8 0 16.55 29.61 48.17 o 15 8 0 6.59 42.30 49.11 o 16 8 0 761.38 742.98 76.87 o 1 9 0 110.12 147.67 16.61 o 2 9 0 8863.59 9115.99 104.47 o 3 9 0 166.76 127.82 22.65 o 4 9 0 627.26 624.41 20.77 o 5 9 0 3147.44 3083.03 48.71 o 6 9 0 1451.05 1497.34 40.37 o 7 9 0 9.78 14.47 24.80 o 8 9 0 193.00 145.47 19.01 o 9 9 0 233.74 295.37 17.40 o 10 9 0 2581.67 2705.11 73.31 o 11 9 0 195.02 183.94 36.74 o 12 9 0 106.09 59.24 31.26 o 13 9 0 4531.21 5031.18 266.40 o 14 9 0 270.97 179.60 57.66 o 15 9 0 276.62 290.51 58.97 o 0 10 0 1269.41 1359.68 60.65 o 1 10 0 8821.58 8789.86 123.81 o 2 10 0 982.80 918.71 31.52 o 3 10 0 168.31 203.23 16.58 o 4 10 0 2188.84 2193.36 38.16 o 5 10 0 40.53 36.18 19.50 o 6 10 0 14.00 4.42 21.42 o 7 10 0 4185.48 4393.11 75.68 o 8 10 0 1196.24 1146.41 35.19 o 9 10 0 784.17 853.01 54.07 o 10 10 0 2155.39 2200.39 71.01 o 11 10 0 1486.70 1402.21 56.63 o 12 10 0 677.58 680.83 82.05 o 13 10 0 2.58 -42.73 42.73 o 14 10 0 0.16 6.43 61.93 o 15 10 0 1604.44 1453.85 88.84 o 1 11 0 2337.16 2370.30 44.04 o 2 11 0 141.57 140.86 18.73 o 3 11 0 34.58 49.42 20.36 o 4 11 0 17.95 30.82 14.90 o 5 11 0 4.25 -16.20 16.20 o 6 11 0 1234.58 1098.53 37.82 o 7 11 0 62.91 52.95 31.91 o 8 11 0 2848.49 3080.66 81.80 o 9 11 0 804.57 686.81 47.81 o 10 11 0 3046.67 3308.81 110.01 o 11 11 0 4.85 50.53 43.50 o 12 11 0 559.07 563.25 76.00 o 13 11 0 76.86 185.35 67.23 o 14 11 0 776.17 652.70 77.27 o 0 12 0 2138.15 1939.90 52.07 o 1 12 0 7.62 5.16 22.81 o 2 12 0 790.40 740.86 32.96 o 3 12 0 315.15 317.39 19.73 o 4 12 0 1423.15 1438.62 44.02 o 5 12 0 45.14 43.48 17.96 o 6 12 0 41.72 41.01 37.70 o 7 12 0 6897.15 7410.50 165.32 o 8 12 0 9.66 -20.84 44.39 o 9 12 0 430.37 461.88 44.61 o 10 12 0 165.63 151.04 51.42 o 11 12 0 734.79 732.93 67.78 o 12 12 0 284.16 265.24 68.79 o 13 12 0 94.25 134.29 71.00 o 1 13 0 794.34 758.27 39.60 o 2 13 0 2090.40 2120.61 68.94 o 3 13 0 50.87 130.94 41.23 o 4 13 0 251.43 224.43 28.02 o 5 13 0 1763.34 1795.82 77.14 o 6 13 0 122.90 166.76 45.22 o 7 13 0 92.32 35.11 43.75 o 8 13 0 0.24 14.35 44.95 o 9 13 0 1572.79 1581.77 73.70 o 10 13 0 232.87 196.43 45.68 o 11 13 0 104.90 38.74 65.16 o 12 13 0 3.79 -17.06 69.93 o 0 14 0 151.40 95.49 50.33 o 1 14 0 49.51 101.75 34.56 o 2 14 0 357.57 418.92 48.57 o 3 14 0 534.07 368.22 53.42 o 4 14 0 2299.97 2395.34 98.88 o 5 14 0 842.65 691.60 73.48 o 6 14 0 6.42 29.98 57.21 o 7 14 0 139.65 39.52 64.47 o 8 14 0 1493.91 1294.69 93.91 o 9 14 0 11.84 102.17 66.71 o 10 14 0 569.63 427.80 79.88 o 11 14 0 16.39 -33.66 169.54 o 1 15 0 1757.33 1609.60 102.23 o 2 15 0 15.99 62.71 48.76 o 3 15 0 1469.26 1482.09 83.20 o 4 15 0 433.55 360.81 91.11 o 5 15 0 1291.14 1344.97 95.61 o 6 15 0 21.99 8.72 74.16 o 7 15 0 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1754.35 38.34 o 12 2 1 85.31 90.04 23.05 o 13 2 1 1257.42 1113.22 62.71 o 14 2 1 8800.84 9107.04 284.90 o 15 2 1 1179.08 1138.22 70.60 o 16 2 1 2982.01 3222.80 95.68 o 17 2 1 3.93 14.26 48.89 o 18 2 1 10.52 15.44 41.51 o -18 3 1 202.35 151.98 50.22 o -17 3 1 3701.71 3996.66 142.20 o -16 3 1 17.65 -18.21 44.72 o -15 3 1 394.01 354.95 49.08 o -14 3 1 55.30 31.98 53.64 o -13 3 1 1012.95 969.85 42.30 o -12 3 1 5407.90 5287.57 78.93 o -11 3 1 15564.35 16256.21 182.86 o -10 3 1 258.04 262.32 16.66 o -9 3 1 25947.16 25966.58 277.50 o -8 3 1 756.54 719.77 18.10 o -7 3 1 1691.25 1896.63 25.90 o -6 3 1 206.65 276.52 12.64 o -5 3 1 5885.86 5679.60 50.53 o -4 3 1 2807.67 2729.75 29.59 o -3 3 1 2841.88 2587.68 26.32 o -2 3 1 3786.94 3518.27 33.46 o -1 3 1 8362.33 8223.34 80.88 o 0 3 1 18031.37 18831.58 170.99 o 1 3 1 9894.81 10350.55 85.27 o 2 3 1 3063.41 3097.24 29.56 o 3 3 1 70.24 59.78 10.36 o 4 3 1 15.84 25.69 7.16 o 5 3 1 12288.27 12299.37 110.43 o 6 3 1 5786.94 5780.50 61.96 o 7 3 1 9.39 18.38 11.81 o 8 3 1 533.08 613.44 18.38 o 9 3 1 8489.25 8424.69 113.63 o 10 3 1 36.33 16.22 17.34 o 11 3 1 32.42 2.66 17.37 o 12 3 1 2215.87 2192.48 47.08 o 13 3 1 5901.96 6142.00 177.29 o 14 3 1 355.33 249.83 36.22 o 15 3 1 2.75 11.09 48.40 o 16 3 1 25.06 28.15 49.48 o 17 3 1 3519.00 4135.12 149.51 o -18 4 1 5.62 93.77 46.71 o -17 4 1 209.98 211.44 93.03 o -16 4 1 3301.83 3488.27 115.37 o -15 4 1 1227.47 1136.12 60.75 o -14 4 1 82.74 123.49 37.47 o -13 4 1 589.58 546.52 34.62 o -12 4 1 3257.79 3260.77 59.41 o -11 4 1 2545.41 2681.12 46.87 o -10 4 1 414.53 400.22 23.65 o -9 4 1 105.54 90.30 13.60 o -8 4 1 10746.09 10890.55 122.18 o -7 4 1 305.90 296.36 12.08 o -6 4 1 1367.80 1607.00 24.41 o -5 4 1 28.42 30.28 8.76 o -4 4 1 25520.43 26013.21 208.77 o -3 4 1 20191.94 20619.15 161.36 o -2 4 1 1942.12 2008.77 24.53 o -1 4 1 33449.72 33739.40 292.02 o 0 4 1 13808.88 14071.92 134.71 o 1 4 1 11080.78 10947.78 102.82 o 2 4 1 933.86 1043.33 13.64 o 3 4 1 702.58 739.58 12.15 o 4 4 1 32939.89 33735.71 267.18 o 5 4 1 169.93 171.41 9.14 o 6 4 1 5777.25 5582.32 57.78 o 7 4 1 3471.36 3248.45 47.10 o 8 4 1 7815.40 7967.57 80.39 o 9 4 1 6773.72 6694.29 77.50 o 10 4 1 481.39 476.48 22.56 o 11 4 1 2986.16 2993.94 58.16 o 12 4 1 1502.57 1607.05 56.44 o 13 4 1 31.48 18.86 28.86 o 14 4 1 1076.91 1008.14 54.42 o 15 4 1 189.27 239.99 52.89 o 16 4 1 1940.85 1805.53 81.31 o 17 4 1 556.25 442.21 64.49 o -17 5 1 58.51 49.98 55.04 o -16 5 1 72.93 53.75 42.23 o -15 5 1 1295.21 1300.20 65.16 o -14 5 1 6320.14 6443.74 164.66 o -13 5 1 978.35 991.88 43.62 o -12 5 1 3950.17 3984.31 72.59 o -11 5 1 3142.93 3152.44 64.66 o -10 5 1 123.57 57.96 18.90 o -9 5 1 58.37 40.33 15.93 o -8 5 1 694.54 669.08 22.10 o -7 5 1 16406.55 16973.39 172.38 o -6 5 1 24334.52 25237.55 225.99 o -5 5 1 3698.01 3577.70 37.65 o -4 5 1 20877.63 20920.31 169.12 o -3 5 1 18847.30 19318.31 180.91 o -2 5 1 1181.33 1436.23 19.86 o -1 5 1 538.29 542.53 18.82 o 0 5 1 64.34 40.84 11.15 o 1 5 1 51999.81 53015.20 440.33 o 2 5 1 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333.80 56.68 o -1 5 28 15.34 -25.58 49.34 o 0 5 28 121.04 149.26 51.81 o 1 5 28 14.80 12.79 56.61 o -11 6 28 170.97 201.04 91.21 o -10 6 28 185.81 179.06 43.94 o -9 6 28 9.50 26.78 41.46 o -8 6 28 152.98 143.05 53.56 o -7 6 28 208.47 225.48 50.63 o -6 6 28 101.80 171.97 47.95 o -5 6 28 95.41 88.82 45.66 o -4 6 28 443.12 421.76 55.93 o -3 6 28 1438.63 1344.84 89.42 o -2 6 28 241.19 182.27 64.34 o -1 6 28 2.99 99.35 53.36 o 0 6 28 78.72 44.29 59.37 o 1 6 28 8.05 -40.14 103.74 o -9 7 28 738.72 746.43 55.81 o -8 7 28 20.15 -6.73 44.84 o -7 7 28 3.40 -46.31 52.61 o -6 7 28 161.36 173.19 51.86 o -5 7 28 1225.59 1387.12 73.04 o -4 7 28 4.89 -1.30 46.98 o -3 7 28 97.08 130.34 69.94 o -2 7 28 161.92 126.03 50.85 o -1 7 28 781.18 889.48 78.16 o -7 8 28 137.70 171.18 53.92 o -6 8 28 647.93 705.19 57.94 o -5 8 28 0.51 -15.96 48.28 o -4 8 28 142.13 126.37 52.22 o -3 8 28 21.32 128.46 63.14 o -11 0 29 473.92 320.16 87.06 o -9 0 29 78.14 50.05 57.87 o -7 0 29 1308.07 1335.76 96.69 o -5 0 29 100.54 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