#------------------------------------------------------------------------------ #$Date: 2018-09-27 04:58:13 +0300 (Thu, 27 Sep 2018) $ #$Revision: 211192 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/82/2108291.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_2108291 _cell_angle_alpha 90.000 _cell_angle_beta 94.902 _cell_angle_gamma 90.000 _cell_length_a 3.7693 _cell_length_b 23.6053 _cell_length_c 17.1740 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file xk50471235TCB_90Ksup6.hkl _cod_data_source_block 1235TCB_90K _shelx_title ' 1235TCB_90K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.99 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1 0 0 278.13 255.63 6.67 o 2 0 0 1.58 9.18 5.41 o 3 0 0 6712.75 6802.50 47.02 o 4 0 0 4.79 0.00 16.86 o 1 1 0 4014.96 4143.07 15.45 o 2 1 0 150.27 184.03 5.75 o 3 1 0 516.54 524.23 11.08 o 4 1 0 549.36 624.47 20.57 o 1 2 0 8721.29 8930.96 39.73 o 2 2 0 3622.65 3760.68 19.67 o 3 2 0 18.91 15.88 6.94 o 4 2 0 57.66 49.77 11.65 o 1 3 0 72357.35 70227.23 377.66 o 2 3 0 4210.47 4067.01 27.75 o 3 3 0 2620.38 2704.40 23.00 o 4 3 0 3.91 12.55 12.03 o 0 4 0 840.99 849.47 9.04 o 1 4 0 21428.42 21596.45 161.89 o 2 4 0 7058.32 6967.82 31.17 o 3 4 0 69.33 68.78 7.73 o 4 4 0 22.75 29.79 12.38 o 1 5 0 21.08 77.19 15.54 o 2 5 0 195.70 190.00 6.96 o 3 5 0 677.82 678.00 13.97 o 4 5 0 33.25 18.62 14.20 o 0 6 0 11029.82 11470.39 39.54 o 1 6 0 7152.31 7201.40 37.73 o 2 6 0 24.03 16.94 5.04 o 3 6 0 7.91 12.62 7.76 o 4 6 0 1545.43 1651.58 44.73 o 1 7 0 2589.63 2541.69 20.24 o 2 7 0 2798.83 2933.23 27.04 o 3 7 0 886.44 917.05 19.95 o 4 7 0 412.43 412.34 22.78 o 0 8 0 875.83 900.22 26.18 o 1 8 0 32.22 31.42 5.48 o 2 8 0 4107.65 4120.61 32.43 o 3 8 0 1.40 0.00 9.63 o 4 8 0 232.35 227.47 19.10 o 1 9 0 892.26 879.03 8.51 o 2 9 0 9197.12 9095.24 51.09 o 3 9 0 1965.01 1976.95 28.21 o 4 9 0 994.47 979.36 31.86 o 0 10 0 8219.96 8857.93 45.10 o 1 10 0 43.31 36.71 3.91 o 2 10 0 13.28 13.36 7.20 o 3 10 0 16.67 16.64 10.79 o 4 10 0 106.38 96.73 18.03 o 1 11 0 7909.13 8216.18 83.83 o 2 11 0 940.52 932.80 17.89 o 3 11 0 4460.14 4579.40 52.43 o 4 11 0 0.12 5.09 14.92 o 0 12 0 157.71 197.08 12.94 o 1 12 0 24841.46 24811.46 109.05 o 2 12 0 15.07 13.34 7.97 o 3 12 0 0.21 1.76 12.30 o 4 12 0 610.18 652.20 27.61 o 1 13 0 4611.99 4814.51 70.94 o 2 13 0 818.50 781.20 17.65 o 3 13 0 1127.66 1168.12 29.46 o 4 13 0 114.96 108.78 21.46 o 0 14 0 606.06 674.88 15.99 o 1 14 0 1396.62 1483.17 25.81 o 2 14 0 1578.77 1546.91 24.11 o 3 14 0 200.10 187.84 16.51 o 4 14 0 591.00 597.01 49.69 o 1 15 0 1605.22 1585.59 22.08 o 2 15 0 3868.40 3757.39 36.94 o 3 15 0 453.79 477.36 21.75 o 0 16 0 123.66 131.83 9.68 o 1 16 0 3036.98 3049.19 30.88 o 2 16 0 4642.54 4673.19 42.00 o 3 16 0 298.45 270.55 18.37 o 1 17 0 2423.98 2384.54 35.65 o 2 17 0 1502.46 1486.32 25.36 o 3 17 0 284.57 278.72 18.63 o 0 18 0 89.21 86.38 9.77 o 1 18 0 806.75 741.31 17.79 o 2 18 0 1712.70 1660.27 27.24 o 3 18 0 36.30 23.68 12.85 o 1 19 0 1509.94 1480.34 25.27 o 2 19 0 944.30 922.73 22.87 o 3 19 0 312.25 293.42 20.03 o 1 20 0 499.93 496.87 15.90 o 2 20 0 97.88 91.32 11.39 o 3 20 0 512.65 506.46 31.03 o 1 21 0 2534.32 2506.37 32.42 o 2 21 0 766.29 733.45 30.32 o 3 21 0 263.00 240.08 25.75 o 0 22 0 4596.40 4526.14 94.02 o 1 22 0 675.97 695.69 19.08 o 2 22 0 541.86 478.60 21.69 o 3 22 0 244.47 279.89 49.09 o 1 23 0 1730.34 1727.98 34.88 o 2 23 0 1362.33 1404.74 33.43 o 0 24 0 11625.47 11803.62 159.48 o 1 24 0 138.57 134.50 20.05 o 2 24 0 125.95 130.28 16.09 o 1 25 0 323.29 312.55 23.77 o 2 25 0 116.59 101.80 15.65 o 0 26 0 3637.60 3870.84 68.90 o 1 26 0 1718.18 1830.46 48.28 o 2 26 0 136.04 107.55 20.41 o 1 27 0 2509.90 2525.58 58.32 o 0 28 0 30.92 35.07 19.46 o 1 28 0 155.64 180.30 22.61 o -4 1 1 1894.80 2058.48 26.77 o -3 1 1 11.81 20.01 6.42 o -2 1 1 255.66 288.17 8.70 o -1 1 1 148.13 143.49 3.73 o 1 1 1 8156.92 8571.12 29.21 o 2 1 1 8462.99 8432.85 40.76 o 3 1 1 160.79 165.65 8.60 o 4 1 1 0.56 5.96 10.79 o -4 2 1 260.96 244.85 14.22 o -3 2 1 66.37 69.14 6.68 o -2 2 1 0.25 2.07 3.99 o -1 2 1 7538.32 7603.49 19.37 o 1 2 1 10703.08 10961.00 28.43 o 2 2 1 5400.59 5345.46 24.98 o 3 2 1 3587.22 3648.78 35.07 o 4 2 1 546.58 541.06 24.02 o -4 3 1 196.71 197.28 16.05 o -3 3 1 485.46 491.46 10.67 o -2 3 1 6052.32 6101.07 25.01 o -1 3 1 4975.10 5230.72 23.81 o 1 3 1 10862.02 10871.11 39.85 o 2 3 1 777.43 805.11 11.34 o 3 3 1 310.93 314.79 10.94 o 4 3 1 1646.20 1687.91 36.83 o -4 4 1 997.34 1066.59 35.57 o -3 4 1 750.89 747.17 13.60 o -2 4 1 0.02 3.01 4.01 o -1 4 1 578.12 587.50 9.27 o 0 4 1 1647.28 1683.80 12.75 o 1 4 1 4.90 15.21 3.04 o 2 4 1 6748.90 6958.03 31.08 o 3 4 1 530.39 571.86 22.26 o 4 4 1 11.26 7.67 12.45 o -4 5 1 723.12 738.92 26.44 o -3 5 1 4.40 5.25 7.17 o -2 5 1 325.71 320.51 9.68 o -1 5 1 1536.92 1552.64 14.69 o 0 5 1 1542.23 1557.28 9.79 o 1 5 1 978.38 1037.06 13.61 o 2 5 1 7185.35 7387.86 82.57 o 3 5 1 3468.97 3493.58 41.01 o 4 5 1 620.35 662.69 25.76 o -4 6 1 316.06 341.74 20.14 o -3 6 1 401.32 405.51 12.65 o -2 6 1 333.17 366.39 11.10 o -1 6 1 1993.81 2028.05 17.37 o 0 6 1 7824.43 8021.53 28.69 o 1 6 1 6727.46 6408.57 61.71 o 2 6 1 2406.34 2358.88 19.18 o 3 6 1 0.29 2.30 8.63 o 4 6 1 879.22 930.54 30.19 o -4 7 1 1012.25 1012.55 36.88 o -3 7 1 3247.16 3352.84 43.38 o -2 7 1 0.78 7.94 6.58 o -1 7 1 4700.41 4605.60 29.16 o 0 7 1 1307.90 1309.93 10.67 o 1 7 1 215.64 225.33 7.51 o 2 7 1 646.56 666.91 18.61 o 3 7 1 23.17 25.44 11.61 o 4 7 1 2457.90 2583.74 46.83 o -4 8 1 383.47 405.63 22.33 o -3 8 1 254.96 253.93 13.68 o -2 8 1 1472.50 1404.36 19.75 o -1 8 1 2327.66 2345.15 27.06 o 0 8 1 4593.90 4717.38 21.04 o 1 8 1 88.44 80.92 6.00 o 2 8 1 247.19 237.99 10.33 o 3 8 1 2212.74 2248.66 36.46 o 4 8 1 1255.90 1209.13 34.68 o -4 9 1 213.37 235.41 19.96 o -3 9 1 109.11 102.72 12.36 o 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7.88 18.61 o -3 13 1 4006.92 4047.72 42.00 o -2 13 1 189.71 188.72 11.07 o -1 13 1 2747.45 2891.10 32.06 o 0 13 1 1927.66 2225.15 18.70 o 1 13 1 2535.60 2532.05 36.12 o 2 13 1 2510.57 2533.47 29.29 o 3 13 1 290.09 275.22 17.75 o 4 13 1 174.19 181.68 20.24 o -4 14 1 54.69 71.26 23.36 o -3 14 1 317.76 333.94 19.27 o -2 14 1 13.56 15.99 8.77 o -1 14 1 269.80 295.82 11.07 o 0 14 1 1.32 4.93 4.07 o 1 14 1 142.55 148.74 8.03 o 2 14 1 2484.49 2469.83 29.58 o 3 14 1 313.80 321.22 19.34 o 4 14 1 28.97 36.44 16.48 o -3 15 1 14.42 12.52 12.20 o -2 15 1 510.86 505.61 15.86 o -1 15 1 827.54 787.32 16.22 o 0 15 1 4576.89 4805.09 29.50 o 1 15 1 104.66 117.42 7.16 o 2 15 1 554.38 554.49 16.39 o 3 15 1 2916.07 2927.74 46.00 o -3 16 1 272.04 249.57 18.66 o -2 16 1 304.96 292.30 13.89 o -1 16 1 2.06 5.89 7.19 o 0 16 1 89.04 94.24 6.26 o 1 16 1 2804.65 2906.18 34.40 o 2 16 1 5.56 19.75 10.00 o 3 16 1 83.52 81.03 14.82 o -3 17 1 84.88 68.89 14.96 o -2 17 1 244.75 236.55 12.90 o -1 17 1 6.10 6.74 8.01 o 0 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33.93 o 0 22 1 46.64 52.37 23.51 o 1 22 1 264.54 287.85 14.09 o 2 22 1 917.88 918.69 27.82 o 3 22 1 3487.07 3669.40 72.48 o -2 23 1 387.65 398.40 20.57 o -1 23 1 233.39 228.42 16.45 o 0 23 1 115.89 129.19 19.23 o 1 23 1 14.15 27.80 9.58 o 2 23 1 801.13 794.38 26.76 o -2 24 1 7.52 21.48 12.42 o -1 24 1 9.24 9.06 12.61 o 0 24 1 207.72 255.65 19.60 o 1 24 1 2239.00 2265.38 53.85 o 2 24 1 123.75 127.13 16.64 o -2 25 1 684.42 705.31 30.80 o -1 25 1 348.06 369.27 24.19 o 0 25 1 617.66 639.07 26.36 o 1 25 1 1.14 14.40 15.99 o 2 25 1 2957.30 3045.69 49.81 o -2 26 1 470.97 492.78 29.02 o -1 26 1 42.34 35.56 17.04 o 0 26 1 171.63 155.05 18.31 o 1 26 1 1435.39 1468.58 74.09 o 2 26 1 5.38 3.96 13.36 o -1 27 1 431.35 410.54 27.86 o 0 27 1 54.67 53.65 13.92 o 1 27 1 53.51 51.45 19.75 o -1 28 1 212.19 199.94 23.77 o 0 28 1 11.36 13.94 13.36 o 1 28 1 9.40 18.45 19.36 o 0 29 1 253.02 264.75 19.83 o -4 0 2 1172.49 1211.01 26.03 o -3 0 2 6289.79 6444.12 46.11 o -2 0 2 18066.78 17893.49 103.24 o -1 0 2 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35.33 2.56 o 1 4 2 11147.05 11152.53 58.66 o 2 4 2 9640.90 9924.24 79.75 o 3 4 2 553.17 551.60 15.60 o 4 4 2 0.45 0.00 16.98 o -4 5 2 383.33 377.79 25.02 o -3 5 2 933.19 961.15 16.06 o -2 5 2 13231.46 13705.25 94.43 o -1 5 2 48.56 62.47 4.74 o 0 5 2 2641.59 2655.40 13.79 o 1 5 2 1220.42 1167.82 11.33 o 2 5 2 4892.42 5034.36 26.39 o 3 5 2 9379.84 9461.66 82.31 o 4 5 2 86.70 80.70 15.79 o -4 6 2 0.09 11.26 13.67 o -3 6 2 11.42 12.77 9.66 o -2 6 2 7773.99 7740.09 49.13 o -1 6 2 9413.67 9055.10 37.79 o 0 6 2 4633.83 4624.83 19.09 o 1 6 2 5870.05 5942.26 28.73 o 2 6 2 9505.20 9684.58 36.84 o 3 6 2 369.58 345.18 16.08 o 4 6 2 142.99 121.81 24.03 o -4 7 2 36.60 39.12 18.13 o -3 7 2 5666.55 5703.33 45.92 o -2 7 2 10161.70 10326.86 93.32 o -1 7 2 2090.66 2187.03 18.76 o 0 7 2 1207.96 1231.86 10.78 o 1 7 2 7789.68 7615.70 80.98 o 2 7 2 7909.13 7984.81 105.59 o 3 7 2 1188.89 1209.72 27.99 o 4 7 2 478.53 482.00 25.98 o -4 8 2 355.09 312.73 26.82 o -3 8 2 4122.16 4216.63 64.08 o -2 8 2 110.67 93.82 8.59 o -1 8 2 8925.27 8904.54 38.78 o 0 8 2 11218.33 11150.23 64.81 o 1 8 2 4325.69 4325.53 28.50 o 2 8 2 218.07 235.36 7.73 o 3 8 2 498.49 492.55 20.38 o 4 8 2 2990.77 3023.82 73.34 o -4 9 2 281.79 334.06 26.00 o -3 9 2 3290.04 3364.30 36.48 o -2 9 2 812.27 883.65 34.48 o -1 9 2 5141.47 5359.54 31.51 o 0 9 2 27000.33 27144.74 124.60 o 1 9 2 3015.74 3207.90 31.31 o 2 9 2 4305.45 4275.16 33.28 o 3 9 2 336.90 335.72 18.31 o 4 9 2 104.18 110.42 20.02 o -4 10 2 722.88 707.74 35.44 o -3 10 2 593.29 627.13 18.15 o -2 10 2 252.93 271.63 11.32 o -1 10 2 231.97 324.00 9.60 o 0 10 2 1066.85 1007.56 11.55 o 1 10 2 10.22 9.28 4.76 o 2 10 2 37.53 29.65 7.37 o 3 10 2 63.17 62.88 13.73 o 4 10 2 75.53 58.05 16.81 o -4 11 2 2048.51 2118.19 54.39 o -3 11 2 1186.71 1197.38 23.77 o -2 11 2 9426.46 9322.45 52.04 o -1 11 2 6408.99 6322.84 77.85 o 0 11 2 4326.15 4544.96 24.57 o 1 11 2 7487.21 7192.95 77.21 o 2 11 2 1125.42 1116.16 19.01 o 3 11 2 97.11 86.75 14.61 o 4 11 2 29.32 22.45 15.94 o -4 12 2 31.93 32.54 18.94 o -3 12 2 2595.02 2578.06 33.78 o -2 12 2 68.42 69.12 9.30 o -1 12 2 4800.42 4772.52 41.90 o 0 12 2 10789.92 11617.52 40.68 o 1 12 2 18.59 16.65 5.17 o 2 12 2 67.97 74.84 8.96 o 3 12 2 2032.06 2036.54 37.71 o 4 12 2 260.52 247.03 20.23 o -4 13 2 140.45 158.80 22.49 o -3 13 2 6.28 14.66 10.96 o -2 13 2 5810.44 5782.93 43.35 o -1 13 2 35.57 23.30 5.34 o 0 13 2 483.16 466.38 9.24 o 1 13 2 4093.04 4025.08 40.94 o 2 13 2 1263.45 1254.39 21.52 o 3 13 2 333.49 335.97 19.34 o 4 13 2 37.76 23.49 17.14 o -4 14 2 246.52 193.81 25.01 o -3 14 2 1583.91 1632.20 28.27 o -2 14 2 2909.42 2953.55 32.31 o -1 14 2 2928.77 2958.17 47.86 o 0 14 2 9411.83 9553.76 39.74 o 1 14 2 1914.45 1835.93 19.59 o 2 14 2 272.74 265.20 12.59 o 3 14 2 26.02 32.85 13.28 o 4 14 2 1158.58 1206.73 36.29 o -3 15 2 5.96 14.40 12.39 o -2 15 2 348.05 344.34 13.84 o -1 15 2 5824.83 5818.72 40.86 o 0 15 2 10752.52 10583.05 43.37 o 1 15 2 4392.29 4432.90 62.26 o 2 15 2 1682.87 1654.68 25.43 o 3 15 2 383.24 376.96 20.92 o 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