#------------------------------------------------------------------------------ #$Date: 2021-04-10 07:45:59 +0300 (Sat, 10 Apr 2021) $ #$Revision: 264028 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022352.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_2022352 _cell_angle_alpha 90.000 _cell_angle_beta 115.072 _cell_angle_gamma 90.000 _cell_length_a 23.6530 _cell_length_b 10.1034 _cell_length_c 20.5952 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.7100 _cod_data_source_file ov3150IIIsup4.hkl _cod_data_source_block III _shelx_title ' TSBB-192 (L0711)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.50 _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 4 0 0 134423.92 151539.31 2079.21 o 6 0 0 8547.89 7767.78 139.87 o 8 0 0 5966.35 5414.11 181.17 o 10 0 0 12788.39 11663.59 292.83 o 12 0 0 20339.93 18959.00 306.37 o 14 0 0 21390.19 20052.88 704.06 o 16 0 0 6676.94 6052.21 338.36 o 18 0 0 32502.38 28626.08 497.68 o 20 0 0 3600.32 4097.62 417.13 o 22 0 0 3776.99 5088.44 261.08 o 24 0 0 2087.74 2063.32 279.17 o 26 0 0 2882.62 3186.01 323.01 o 28 0 0 8250.67 7244.04 484.47 o 30 0 0 4530.03 3359.72 737.40 o 1 1 0 979.25 868.78 28.99 o 3 1 0 2528.47 2494.73 68.12 o 5 1 0 1575.18 1105.76 77.32 o 7 1 0 1.94 16.06 25.01 o 9 1 0 895.06 1083.91 49.15 o 11 1 0 681.32 1057.48 47.86 o 13 1 0 351.70 346.23 42.75 o 15 1 0 752.82 1070.11 67.94 o 17 1 0 3582.64 3893.98 96.95 o 19 1 0 4.81 -46.50 64.35 o 21 1 0 468.62 411.69 78.18 o 23 1 0 393.29 306.39 94.11 o 25 1 0 38.80 -183.39 183.39 o 27 1 0 104.55 -9.50 282.85 o 29 1 0 1241.46 1364.10 267.29 o 0 2 0 38412.41 41038.77 1403.18 o 2 2 0 221370.50 254693.44 2498.11 o 4 2 0 2500.01 2543.64 59.33 o 6 2 0 9916.25 8080.04 168.66 o 8 2 0 53833.70 53462.02 846.95 o 10 2 0 16340.92 16217.50 200.76 o 12 2 0 5565.63 4995.00 150.82 o 14 2 0 3465.40 3525.22 81.29 o 16 2 0 3538.90 4166.86 121.49 o 18 2 0 1642.82 1608.45 76.11 o 20 2 0 10140.01 10592.30 217.01 o 22 2 0 5423.35 5895.33 235.50 o 24 2 0 2804.12 3181.40 177.50 o 26 2 0 5845.85 6492.33 558.76 o 28 2 0 2125.64 2000.56 340.24 o 1 3 0 6933.02 6290.77 138.46 o 3 3 0 7837.36 7447.34 126.05 o 5 3 0 24060.48 24493.60 296.36 o 7 3 0 11519.23 11598.27 167.37 o 9 3 0 34567.68 39724.01 403.30 o 11 3 0 11759.52 9977.84 188.70 o 13 3 0 6061.15 5346.81 137.44 o 15 3 0 799.58 958.83 58.78 o 17 3 0 2602.58 3202.80 90.42 o 19 3 0 2541.62 3070.19 129.26 o 21 3 0 7065.15 7795.96 296.38 o 23 3 0 4268.22 4199.58 239.57 o 25 3 0 2117.16 2143.42 200.51 o 27 3 0 3927.33 4067.25 265.80 o 29 3 0 1218.42 1021.35 347.72 o 0 4 0 7254.91 6990.21 174.44 o 2 4 0 20527.68 22809.50 312.68 o 4 4 0 1236.94 1241.96 37.75 o 6 4 0 10359.56 10415.98 243.36 o 8 4 0 8815.59 8512.16 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105.55 55.44 o 16 6 0 32.51 28.99 72.13 o 18 6 0 1302.49 1303.93 113.59 o 20 6 0 27.18 140.53 114.58 o 22 6 0 139.53 424.45 151.64 o 24 6 0 118.99 77.68 199.47 o 26 6 0 195.87 320.19 186.53 o 1 7 0 14351.68 13477.97 301.13 o 3 7 0 10713.88 9267.55 342.18 o 5 7 0 7295.64 6714.63 233.49 o 7 7 0 18684.78 16479.49 499.33 o 9 7 0 471.89 503.91 53.76 o 11 7 0 17328.22 16077.50 329.10 o 13 7 0 5019.67 5400.33 121.69 o 15 7 0 5219.49 5645.09 181.57 o 17 7 0 4826.55 5019.26 216.43 o 19 7 0 5050.79 5202.38 207.64 o 21 7 0 3619.32 3697.49 215.52 o 23 7 0 632.76 433.71 180.34 o 25 7 0 1624.72 945.17 245.47 o 0 8 0 2692.76 3189.91 110.99 o 2 8 0 130.94 324.30 42.75 o 4 8 0 2647.07 2721.59 83.02 o 6 8 0 5564.06 5560.21 152.45 o 8 8 0 1270.84 1925.79 89.85 o 10 8 0 2154.02 2413.14 92.22 o 12 8 0 198.60 65.56 79.75 o 14 8 0 626.75 623.37 116.88 o 16 8 0 1192.41 957.83 127.90 o 18 8 0 916.71 594.58 177.91 o 20 8 0 50.16 -14.85 155.78 o 22 8 0 3006.54 2997.71 318.30 o 24 8 0 2575.82 2011.73 259.90 o 1 9 0 5301.21 5179.43 139.99 o 3 9 0 6266.57 6048.74 214.34 o 5 9 0 6624.60 6602.91 160.01 o 7 9 0 3144.63 3346.68 154.70 o 9 9 0 14069.37 12409.28 263.04 o 11 9 0 3357.10 3659.53 129.56 o 13 9 0 1213.35 1400.13 118.48 o 15 9 0 854.82 769.30 135.05 o 17 9 0 688.28 528.44 177.18 o 19 9 0 2449.29 2346.99 200.28 o 21 9 0 1852.06 1209.47 268.26 o 23 9 0 1878.65 1620.42 411.51 o 0 10 0 344.60 513.40 126.72 o 2 10 0 1781.79 2053.88 92.63 o 4 10 0 976.03 1383.24 110.74 o 6 10 0 3359.58 4449.51 139.48 o 8 10 0 2491.16 2807.63 122.34 o 10 10 0 1195.82 1243.13 99.78 o 12 10 0 483.82 357.98 149.72 o 14 10 0 171.47 46.80 178.82 o 16 10 0 1920.01 1846.64 208.23 o 18 10 0 928.13 831.61 201.42 o 20 10 0 1503.27 1161.66 255.84 o 1 11 0 1428.03 1387.57 115.14 o 3 11 0 461.13 505.25 106.87 o 5 11 0 278.24 255.31 129.48 o 7 11 0 86.55 56.39 123.33 o 9 11 0 475.01 657.14 177.37 o 11 11 0 18.97 -145.96 156.76 o 13 11 0 448.62 710.65 180.05 o 15 11 0 6.50 86.99 185.33 o 17 11 0 102.54 -25.33 199.74 o 19 11 0 514.00 869.42 382.11 o 0 12 0 5897.05 6508.40 338.47 o 2 12 0 3564.00 3727.01 185.97 o 4 12 0 2584.61 2329.25 236.35 o 6 12 0 1702.49 1855.93 187.14 o 8 12 0 1159.44 806.42 177.09 o 10 12 0 654.17 527.74 179.00 o 12 12 0 837.11 879.72 217.36 o 14 12 0 1597.92 1474.69 262.96 o 16 12 0 1542.95 1692.88 387.64 o 1 13 0 3.67 -206.79 206.79 o 3 13 0 3.64 -105.23 216.38 o 5 13 0 106.29 153.70 293.14 o 7 13 0 42.52 137.87 246.52 o 9 13 0 100.46 -291.55 297.03 o 11 13 0 3.30 70.26 543.01 o 0 14 0 774.53 494.61 543.00 o 2 14 0 446.70 396.09 388.27 o 4 14 0 2344.07 2400.69 536.03 o -29 1 1 3682.29 3327.24 383.99 o -27 1 1 3787.59 3569.27 298.61 o -25 1 1 6231.33 7236.88 280.71 o -23 1 1 9693.27 10080.78 316.72 o -21 1 1 11014.74 10095.57 316.00 o -19 1 1 18949.04 15597.69 370.72 o -17 1 1 8849.32 8165.98 290.50 o -15 1 1 18875.62 17141.58 389.96 o -13 1 1 33936.89 33171.25 359.95 o -11 1 1 64460.21 64344.53 1009.46 o -9 1 1 19758.33 21199.21 231.30 o -7 1 1 25558.65 24638.83 291.81 o -5 1 1 54861.13 51737.54 473.58 o -3 1 1 38961.81 38925.48 489.94 o -1 1 1 37079.38 38862.80 671.85 o 1 1 1 67200.50 75528.30 1121.08 o 3 1 1 16897.50 16544.60 257.16 o 5 1 1 932.94 766.65 37.09 o 7 1 1 58247.88 58276.08 646.15 o 9 1 1 71499.18 71614.63 926.25 o 11 1 1 5335.88 4702.12 107.27 o 13 1 1 1802.09 1982.80 83.23 o 15 1 1 3364.91 3937.10 126.63 o 17 1 1 9956.92 8629.98 297.36 o 19 1 1 14985.63 12911.50 390.41 o 21 1 1 8336.05 8424.02 300.64 o 23 1 1 3419.36 3630.00 191.27 o 25 1 1 2684.14 2768.70 343.88 o 27 1 1 6425.62 6510.45 472.53 o 29 1 1 3399.14 3133.01 386.74 o -30 2 1 1095.49 1065.32 521.08 o -28 2 1 1868.31 1656.12 266.09 o -26 2 1 1107.07 821.94 200.39 o -24 2 1 73.74 62.94 138.37 o -22 2 1 32.84 -82.87 101.93 o -20 2 1 6681.98 6990.89 166.92 o -18 2 1 1070.06 1345.93 75.03 o -16 2 1 3406.87 3983.44 93.84 o -14 2 1 2852.28 2769.98 74.42 o -12 2 1 111.15 67.15 35.03 o -10 2 1 860.30 1246.16 44.42 o -8 2 1 53.31 42.33 35.15 o -6 2 1 188.28 277.89 26.81 o -4 2 1 2825.55 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19897.05 20520.33 282.98 o 3 3 1 5583.78 5191.05 177.63 o 5 3 1 24032.43 24067.15 247.69 o 7 3 1 12999.97 13460.93 200.04 o 9 3 1 14899.90 15363.32 241.92 o 11 3 1 8136.50 7247.94 187.77 o 13 3 1 1344.35 1659.32 67.96 o 15 3 1 2139.43 2683.22 95.14 o 17 3 1 5855.88 6547.81 168.46 o 19 3 1 5652.33 6096.64 152.59 o 21 3 1 3912.64 4153.74 163.53 o 23 3 1 2053.57 2350.34 388.03 o 25 3 1 909.77 942.89 187.57 o 27 3 1 2173.02 1919.63 258.54 o -28 4 1 5254.17 5302.61 393.85 o -26 4 1 4017.30 4335.36 250.54 o -24 4 1 7377.92 8431.43 299.40 o -22 4 1 4946.51 5263.68 292.41 o -20 4 1 5365.19 6347.50 213.07 o -18 4 1 4998.72 5487.19 126.49 o -16 4 1 3629.79 4238.26 99.20 o -14 4 1 3211.17 3638.10 97.79 o -12 4 1 11013.42 9495.20 180.11 o -10 4 1 23929.02 22784.66 422.14 o -8 4 1 18364.99 17138.50 199.30 o -6 4 1 16884.26 17004.19 303.13 o -4 4 1 27230.12 28114.78 312.58 o -2 4 1 15958.86 16129.19 218.47 o 0 4 1 23816.60 24362.66 304.41 o 2 4 1 20053.29 20954.55 317.41 o 4 4 1 25150.63 26461.43 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3464.18 116.04 o 13 5 1 88.79 187.27 51.79 o 15 5 1 2997.04 3693.45 94.86 o 17 5 1 4665.07 5585.10 133.79 o 19 5 1 2520.35 2579.53 135.42 o 21 5 1 636.00 636.53 139.43 o 23 5 1 6.65 151.97 178.79 o 25 5 1 444.88 523.19 182.76 o 27 5 1 6.75 -205.74 239.11 o -26 6 1 3649.61 3680.68 266.35 o -24 6 1 5103.61 5416.35 270.94 o -22 6 1 6295.91 6531.36 275.58 o -20 6 1 4550.63 5143.38 268.48 o -18 6 1 11997.58 11418.10 388.62 o -16 6 1 4161.61 4373.01 123.41 o -14 6 1 2551.68 2973.77 83.34 o -12 6 1 13142.16 11121.01 281.44 o -10 6 1 7571.75 6554.51 217.35 o -8 6 1 8260.68 7297.04 238.90 o -6 6 1 13456.97 12230.21 198.98 o -4 6 1 11875.63 10673.94 232.76 o -2 6 1 17232.57 17969.65 342.62 o 0 6 1 16824.71 18440.49 379.11 o 2 6 1 19289.46 18686.10 424.89 o 4 6 1 9823.97 9239.09 252.07 o 6 6 1 12007.64 11048.72 267.17 o 8 6 1 6359.78 5916.71 116.66 o 10 6 1 2926.67 3328.45 103.19 o 12 6 1 5283.65 5375.95 229.48 o 14 6 1 6027.25 6409.78 191.21 o 16 6 1 6836.91 7092.21 159.35 o 18 6 1 1781.36 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