#------------------------------------------------------------------------------ #$Date: 2018-09-27 04:58:13 +0300 (Thu, 27 Sep 2018) $ #$Revision: 211192 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/82/2108289.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_2108289 _cell_angle_alpha 90.000 _cell_angle_beta 89.674 _cell_angle_gamma 90.000 _cell_length_a 3.7994 _cell_length_b 14.8635 _cell_length_c 13.3272 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file xk50471234TCB_90Ksup4.hkl _cod_data_source_block 1234TCB_90K _shelx_title ' 1234TCB_90K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.88 _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 0 261.74 277.79 6.87 o 2 0 0 3186.12 3121.43 82.53 o 3 0 0 2598.94 2676.16 48.68 o 4 0 0 393.96 347.69 25.92 o 1 1 0 2910.67 3042.28 11.60 o 2 1 0 2.78 5.59 3.51 o 3 1 0 160.77 169.70 8.52 o 4 1 0 48.81 49.74 12.02 o 1 2 0 11849.63 12508.14 62.13 o 2 2 0 5.88 5.55 3.09 o 3 2 0 385.90 404.40 11.40 o 4 2 0 184.51 214.90 17.87 o 1 3 0 1016.17 1003.43 6.87 o 2 3 0 843.20 774.70 9.85 o 3 3 0 167.97 166.89 7.16 o 4 3 0 617.18 630.14 22.11 o 0 4 0 8.33 6.55 2.36 o 1 4 0 7734.79 7785.92 49.26 o 2 4 0 1683.42 1760.86 13.55 o 3 4 0 114.46 98.77 6.44 o 4 4 0 867.11 935.69 26.19 o 1 5 0 509.07 516.82 6.20 o 2 5 0 2696.59 2665.91 28.40 o 3 5 0 490.50 505.45 11.00 o 4 5 0 577.36 573.95 21.18 o 0 6 0 2096.48 2068.75 18.63 o 1 6 0 620.42 645.42 6.59 o 2 6 0 264.94 263.14 6.41 o 3 6 0 465.94 505.94 13.24 o 4 6 0 70.06 71.92 12.36 o 1 7 0 4520.09 4713.28 28.10 o 2 7 0 212.81 214.41 5.70 o 3 7 0 2993.36 2933.31 29.37 o 4 7 0 360.38 393.60 19.13 o 0 8 0 949.47 1059.12 15.13 o 1 8 0 170.91 171.67 4.33 o 2 8 0 35.00 42.60 4.24 o 3 8 0 545.11 567.19 14.68 o 4 8 0 5.89 7.56 9.92 o 1 9 0 81.13 77.53 3.64 o 2 9 0 2224.61 2291.95 16.77 o 3 9 0 95.21 91.96 8.42 o 4 9 0 32.88 20.76 10.74 o 0 10 0 129.50 127.54 7.20 o 1 10 0 0.35 1.65 3.16 o 2 10 0 384.95 396.33 7.44 o 3 10 0 657.02 668.28 16.03 o 1 11 0 36.31 43.72 4.76 o 2 11 0 81.25 68.21 5.77 o 3 11 0 151.04 158.48 12.85 o 0 12 0 42.95 44.88 12.53 o 1 12 0 360.71 366.32 9.82 o 2 12 0 315.52 323.08 9.06 o 3 12 0 25.53 24.63 9.21 o 1 13 0 315.05 328.59 14.79 o 2 13 0 1.56 4.16 5.14 o 3 13 0 232.08 245.14 15.45 o 0 14 0 511.67 499.29 26.10 o 1 14 0 657.59 666.00 20.91 o 2 14 0 451.91 459.95 14.66 o 3 14 0 4.31 0.00 9.27 o 1 15 0 0.35 0.00 9.95 o 2 15 0 26.87 26.80 8.92 o 0 16 0 516.90 510.77 28.98 o 1 16 0 179.31 177.66 14.61 o 2 16 0 765.18 853.11 25.24 o 1 17 0 180.82 194.69 15.79 o 0 18 0 918.17 1038.65 41.88 o -4 1 1 849.20 867.78 25.06 o -3 1 1 551.67 538.95 10.51 o -2 1 1 599.78 657.19 7.91 o -1 1 1 8777.60 8679.06 19.39 o 2 1 1 37.00 62.68 3.83 o 3 1 1 242.84 276.73 10.27 o 4 1 1 276.55 305.08 17.08 o -4 2 1 530.96 494.52 19.87 o -3 2 1 1299.87 1354.28 15.88 o -2 2 1 908.93 919.32 9.73 o -1 2 1 6524.30 6348.82 20.51 o 0 2 1 2522.65 1991.46 265.50 o 2 2 1 695.35 716.22 7.32 o 3 2 1 1251.83 1210.36 20.75 o 4 2 1 66.87 95.84 12.21 o -4 3 1 59.73 38.95 11.40 o -3 3 1 75.05 126.91 6.79 o -2 3 1 823.55 768.17 18.67 o -1 3 1 10.42 17.03 1.94 o 0 3 1 41.59 48.67 2.75 o 1 3 1 11.10 10.92 1.99 o 2 3 1 206.53 240.22 5.56 o 3 3 1 1177.00 1191.28 18.52 o 4 3 1 161.10 176.60 21.93 o -4 4 1 1006.05 1027.25 27.06 o -3 4 1 0.21 2.96 5.03 o -2 4 1 3669.97 3579.80 22.37 o -1 4 1 87.28 77.75 2.93 o 0 4 1 2012.89 2047.41 18.36 o 1 4 1 10.45 16.60 2.47 o 2 4 1 489.50 680.93 18.08 o 3 4 1 3.16 2.51 6.27 o 4 4 1 220.87 248.61 16.62 o -4 5 1 27.19 36.66 15.66 o -3 5 1 10.55 74.22 5.77 o -2 5 1 2650.98 2554.10 18.39 o -1 5 1 2176.28 2367.99 12.87 o 0 5 1 2326.52 2374.73 14.93 o 1 5 1 5980.79 5762.66 19.04 o 2 5 1 463.29 581.32 10.46 o 3 5 1 1331.04 1293.15 19.76 o 4 5 1 689.70 697.31 23.28 o -4 6 1 346.16 375.71 18.67 o -3 6 1 327.25 313.49 9.16 o -2 6 1 842.26 789.29 9.66 o -1 6 1 310.50 324.77 5.12 o 0 6 1 617.14 646.05 6.80 o 1 6 1 474.41 465.89 6.42 o 2 6 1 9.58 47.48 4.27 o 3 6 1 2.90 16.23 6.75 o 4 6 1 514.86 547.55 20.97 o -4 7 1 154.49 127.63 18.46 o -3 7 1 1017.70 980.82 16.99 o -2 7 1 0.72 63.42 4.29 o -1 7 1 873.36 918.91 7.96 o 0 7 1 3495.86 3726.17 26.90 o 1 7 1 1661.17 1630.07 11.06 o 2 7 1 1135.42 1067.56 11.97 o 3 7 1 8.96 56.01 6.79 o 4 7 1 18.51 20.55 9.63 o -4 8 1 85.52 71.61 11.49 o -3 8 1 2264.33 2250.81 22.18 o -2 8 1 56.09 56.26 4.27 o -1 8 1 72.09 64.89 3.39 o 0 8 1 526.02 575.52 7.41 o 1 8 1 118.87 126.84 4.22 o 2 8 1 62.52 59.40 4.67 o 3 8 1 126.40 226.24 9.47 o 4 8 1 10.72 9.76 10.33 o -4 9 1 0.90 0.00 15.41 o -3 9 1 1841.70 1775.29 21.13 o -1 9 1 1886.46 1800.56 14.09 o 0 9 1 6252.96 6248.78 27.43 o 1 9 1 0.07 111.57 4.40 o 2 9 1 9167.21 8794.34 61.17 o 3 9 1 72.45 157.17 8.85 o 4 9 1 90.71 94.87 11.74 o -3 10 1 204.50 188.08 10.31 o -2 10 1 358.80 397.64 8.30 o -1 10 1 1289.00 1225.10 11.18 o 0 10 1 3.41 1.93 3.09 o 1 10 1 6.07 79.82 5.90 o 2 10 1 923.06 881.85 11.38 o 3 10 1 53.74 63.30 6.81 o -3 11 1 5.74 24.24 7.32 o -2 11 1 891.97 872.24 13.00 o -1 11 1 999.64 1412.78 25.30 o 0 11 1 31.78 26.84 5.41 o 1 11 1 7614.43 7206.45 101.22 o 2 11 1 39.18 82.56 5.52 o 3 11 1 447.43 448.00 12.38 o -3 12 1 91.85 86.88 11.56 o -2 12 1 909.34 844.10 13.36 o -1 12 1 475.39 463.01 10.50 o 0 12 1 959.10 955.08 16.95 o 1 12 1 35.96 59.78 6.98 o 2 12 1 77.82 135.18 7.04 o 3 12 1 174.89 165.16 10.93 o -3 13 1 0.58 13.38 10.73 o -2 13 1 480.18 500.12 16.12 o -1 13 1 346.23 408.02 13.19 o 0 13 1 7.11 6.52 8.56 o 1 13 1 1163.91 1143.10 19.05 o 2 13 1 2.20 27.28 6.44 o 3 13 1 437.57 396.31 14.97 o -3 14 1 0.35 32.29 11.36 o -2 14 1 778.98 773.39 18.13 o -1 14 1 858.07 844.58 18.53 o 0 14 1 1690.02 1734.29 30.80 o 1 14 1 62.73 114.77 18.80 o 2 14 1 59.92 87.73 9.25 o 3 14 1 770.30 795.18 25.40 o -2 15 1 68.37 111.50 11.06 o -1 15 1 451.10 474.49 18.69 o 0 15 1 569.39 561.89 33.98 o 1 15 1 443.21 443.12 18.51 o 2 15 1 964.64 925.90 26.00 o -2 16 1 5.54 6.97 8.43 o -1 16 1 2383.36 2299.69 45.03 o 0 16 1 350.74 362.01 17.73 o 1 16 1 49.85 199.51 14.92 o 2 16 1 82.38 113.37 13.11 o -1 17 1 6.90 18.32 10.21 o 0 17 1 61.89 67.23 11.62 o 1 17 1 32.19 29.12 11.78 o 0 18 1 902.59 980.63 28.46 o -4 0 2 2.86 116.17 19.30 o -3 0 2 739.97 691.98 17.21 o -1 0 2 21281.77 21202.21 231.17 o 0 0 2 452.85 396.23 10.46 o 2 0 2 13273.10 12881.01 114.02 o 3 0 2 20.25 37.26 13.72 o 4 0 2 2447.08 2397.80 56.43 o -4 1 2 6.61 12.26 9.99 o -3 1 2 11.07 9.33 5.26 o -2 1 2 332.19 334.36 5.95 o -1 1 2 20048.39 20579.60 93.70 o 0 1 2 2026.81 2009.67 21.88 o 2 1 2 371.85 379.82 9.09 o 3 1 2 2.39 0.00 8.37 o 4 1 2 85.24 83.42 12.09 o -4 2 2 50.13 68.39 11.23 o -3 2 2 291.70 416.88 10.20 o -2 2 2 4524.09 4501.46 33.03 o -1 2 2 4804.25 4809.17 13.60 o 0 2 2 36.34 45.21 2.71 o 1 2 2 2935.88 3074.39 11.62 o 2 2 2 2775.84 2968.08 42.76 o 3 2 2 3278.79 3135.13 29.57 o 4 2 2 2.37 1.78 9.34 o -4 3 2 37.25 42.89 16.77 o -3 3 2 0.05 10.99 5.45 o -2 3 2 1692.47 1660.64 12.61 o -1 3 2 248.32 340.07 4.51 o 0 3 2 2098.69 2057.88 34.27 o 1 3 2 2239.42 2145.30 23.08 o 2 3 2 24.52 123.40 5.45 o 3 3 2 248.04 238.45 10.50 o 4 3 2 541.86 514.16 20.23 o -4 4 2 24.85 27.08 10.84 o -3 4 2 5.48 133.05 13.67 o -2 4 2 2609.96 2396.44 17.22 o -1 4 2 478.50 860.74 7.49 o 0 4 2 6918.54 7078.59 40.32 o 1 4 2 6395.63 6112.09 20.71 o 2 4 2 0.17 134.34 4.99 o 3 4 2 2680.55 2604.32 24.22 o 4 4 2 42.87 48.51 11.54 o -4 5 2 16.92 17.26 9.66 o -3 5 2 258.90 257.86 8.93 o -2 5 2 388.67 462.42 8.43 o -1 5 2 257.76 252.00 4.76 o 0 5 2 11468.12 11721.17 44.52 o 1 5 2 105.40 93.95 4.32 o 2 5 2 1722.49 1654.34 13.49 o 3 5 2 155.11 154.32 8.16 o 4 5 2 52.72 36.73 11.65 o -4 6 2 17.70 23.65 11.42 o -3 6 2 435.16 438.65 10.93 o -2 6 2 791.87 793.32 9.56 o -1 6 2 1147.79 1163.52 8.32 o 0 6 2 183.31 211.55 4.16 o 1 6 2 546.10 606.64 8.99 o 2 6 2 1211.73 1124.90 12.96 o 3 6 2 219.56 232.88 9.20 o 4 6 2 367.08 341.90 27.02 o -4 7 2 397.57 390.63 18.43 o -3 7 2 133.56 149.57 8.91 o -2 7 2 941.25 937.04 12.61 o -1 7 2 1551.72 1592.63 10.12 o 0 7 2 658.40 687.94 7.19 o 1 7 2 4195.47 4175.75 18.36 o 2 7 2 469.29 460.91 8.39 o 3 7 2 380.24 401.29 11.23 o 4 7 2 1.24 12.87 10.76 o -4 8 2 2455.68 2515.98 63.04 o -3 8 2 158.74 149.35 9.34 o -2 8 2 1549.88 1457.53 13.86 o -1 8 2 2540.06 2434.33 20.55 o 0 8 2 205.22 258.85 6.29 o 1 8 2 301.23 423.59 9.36 o 2 8 2 42.04 108.51 5.82 o 3 8 2 0.04 7.02 6.20 o 4 8 2 127.18 241.86 24.30 o -4 9 2 87.17 99.07 20.66 o -3 9 2 454.70 462.93 17.21 o -2 9 2 1.73 4.07 4.52 o -1 9 2 124.98 205.79 5.10 o 0 9 2 915.95 873.36 9.23 o 1 9 2 1496.28 1373.66 14.65 o 2 9 2 67.18 56.55 4.77 o 3 9 2 72.94 94.88 7.85 o 4 9 2 462.22 483.61 20.69 o -3 10 2 826.82 816.91 22.14 o -2 10 2 13.45 9.79 4.72 o -1 10 2 139.51 177.18 5.92 o 0 10 2 268.58 284.55 8.01 o 1 10 2 672.96 673.30 11.25 o 2 10 2 48.27 45.93 4.78 o 3 10 2 39.83 81.92 8.03 o -3 11 2 548.71 524.81 19.31 o -2 11 2 21.70 17.31 5.02 o -1 11 2 299.39 277.36 7.29 o 0 11 2 1379.05 1427.68 19.90 o 1 11 2 63.42 72.99 7.33 o 2 11 2 110.89 109.38 6.52 o 3 11 2 59.04 62.74 7.73 o -3 12 2 726.49 737.31 22.71 o -2 12 2 313.12 293.55 11.30 o -1 12 2 64.41 72.96 6.70 o 0 12 2 449.32 465.81 10.83 o 1 12 2 339.64 333.21 11.56 o 2 12 2 11.66 28.93 5.44 o 3 12 2 29.59 54.62 9.28 o -3 13 2 3.98 6.68 7.26 o -2 13 2 2065.34 1979.22 26.28 o -1 13 2 59.48 61.82 8.58 o 0 13 2 1065.17 1084.73 31.66 o 1 13 2 275.99 244.95 10.71 o 2 13 2 42.86 162.36 10.62 o 3 13 2 91.42 90.55 12.81 o -2 14 2 8.74 24.60 7.94 o -1 14 2 35.22 38.24 7.92 o 0 14 2 326.09 309.87 15.59 o 1 14 2 56.52 48.32 7.71 o 2 14 2 282.52 267.45 12.15 o -2 15 2 159.28 180.11 11.19 o -1 15 2 678.90 681.68 17.79 o 0 15 2 316.89 299.29 15.81 o 1 15 2 192.49 193.37 14.37 o 2 15 2 115.37 112.72 10.28 o -2 16 2 5.11 18.27 7.53 o -1 16 2 417.47 401.09 17.66 o 0 16 2 530.10 559.01 20.96 o 1 16 2 244.63 230.09 16.23 o 2 16 2 160.45 173.10 15.87 o -1 17 2 324.02 346.06 18.54 o 0 17 2 44.89 33.57 10.77 o 1 17 2 193.58 217.46 16.00 o 0 18 2 39.29 44.65 11.60 o -4 1 3 1329.29 1371.81 30.71 o -3 1 3 178.20 180.27 7.98 o -2 1 3 9239.50 9046.14 30.29 o -1 1 3 175.26 271.38 7.38 o 0 1 3 32.96 41.11 2.58 o 1 1 3 2222.91 2124.09 13.08 o 3 1 3 8.37 14.04 8.19 o 4 1 3 22.84 68.76 12.89 o -4 2 3 166.59 173.42 19.56 o -3 2 3 563.33 537.37 11.74 o -2 2 3 2.03 1.41 2.99 o -1 2 3 436.71 408.65 5.45 o 0 2 3 0.68 0.64 1.79 o 1 2 3 723.46 713.18 11.24 o 2 2 3 4.28 5.42 1.73 o 3 2 3 3.23 23.77 6.48 o 4 2 3 198.91 199.76 15.21 o -4 3 3 11.18 19.66 10.39 o -3 3 3 5658.40 5591.50 55.96 o -2 3 3 1134.26 1069.28 10.24 o -1 3 3 1363.90 1368.72 19.76 o 0 3 3 4755.01 4796.25 27.23 o 1 3 3 1803.26 1794.41 12.26 o 2 3 3 13.38 72.18 5.97 o 3 3 3 73.85 390.29 20.29 o 4 3 3 267.57 260.29 16.04 o -4 4 3 100.00 98.10 12.98 o -3 4 3 382.66 379.20 10.62 o -2 4 3 670.92 878.64 12.98 o -1 4 3 33.83 39.81 2.98 o 0 4 3 4265.65 4262.42 47.88 o 1 4 3 13.69 11.80 3.56 o 2 4 3 4448.56 4430.86 20.37 o 3 4 3 21.82 34.43 6.66 o 4 4 3 2.54 0.18 10.09 o -4 5 3 125.72 106.12 12.66 o -3 5 3 188.03 223.60 10.64 o -2 5 3 61.60 102.33 5.09 o -1 5 3 215.00 305.59 4.97 o 0 5 3 3918.18 3877.60 19.49 o 1 5 3 1158.31 1210.62 10.36 o 2 5 3 826.35 770.32 11.17 o 3 5 3 780.56 738.01 14.24 o 4 5 3 3.94 5.01 9.64 o -4 6 3 252.05 246.96 15.94 o -3 6 3 94.03 129.67 7.91 o -2 6 3 10.20 33.66 3.60 o -1 6 3 3793.99 3922.25 20.90 o 0 6 3 701.46 729.20 9.91 o 1 6 3 2676.61 2735.85 22.12 o 2 6 3 487.40 456.51 9.80 o 3 6 3 903.91 915.57 19.12 o 4 6 3 9.95 16.32 11.24 o -4 7 3 614.16 635.72 34.07 o -3 7 3 209.22 248.10 10.53 o -2 7 3 248.00 261.50 6.39 o -1 7 3 2665.36 2621.34 15.52 o 0 7 3 568.47 588.35 9.32 o 1 7 3 1687.11 1752.77 13.70 o 2 7 3 390.69 388.80 9.39 o 3 7 3 391.25 385.29 11.20 o 4 7 3 477.90 560.48 26.26 o -4 8 3 357.19 330.20 28.29 o -3 8 3 30.70 47.98 10.21 o -2 8 3 19.48 29.71 4.72 o -1 8 3 1762.56 1708.45 22.11 o 0 8 3 4.35 3.73 4.14 o 1 8 3 1015.69 1031.78 13.00 o 2 8 3 378.32 360.58 9.59 o 3 8 3 164.27 171.96 8.85 o 4 8 3 1.72 15.99 7.97 o -3 9 3 13.35 16.49 9.56 o -2 9 3 99.43 152.07 6.58 o -1 9 3 1682.25 1625.28 16.58 o 0 9 3 49.88 50.55 4.90 o 1 9 3 1660.61 1689.34 16.29 o 2 9 3 1315.97 1289.26 16.70 o 3 9 3 1.45 3.35 5.94 o -3 10 3 34.84 77.74 9.49 o -2 10 3 1331.00 1241.56 14.80 o -1 10 3 72.35 341.60 17.43 o 0 10 3 2185.18 2153.74 20.75 o 1 10 3 4756.29 4436.05 38.89 o 2 10 3 19.50 88.19 6.21 o 3 10 3 1280.16 1242.39 19.47 o -3 11 3 73.63 210.76 11.95 o -2 11 3 316.52 286.56 8.83 o -1 11 3 527.32 466.63 10.72 o 0 11 3 3000.36 3048.19 38.06 o 1 11 3 77.42 94.95 7.77 o 2 11 3 87.11 99.29 6.49 o 3 11 3 2947.85 2896.65 38.64 o -3 12 3 126.22 99.45 13.17 o -2 12 3 55.39 75.09 6.97 o -1 12 3 450.97 419.47 10.96 o 0 12 3 1021.08 1104.66 21.01 o 1 12 3 270.04 303.79 11.31 o 2 12 3 367.23 366.16 11.22 o 3 12 3 184.80 186.85 11.73 o -3 13 3 40.21 49.80 11.19 o -2 13 3 476.18 437.80 13.68 o -1 13 3 58.08 74.69 7.00 o 0 13 3 1741.87 1772.87 20.77 o 1 13 3 184.39 182.33 14.19 o 2 13 3 22.95 42.95 7.93 o 3 13 3 149.58 167.86 14.55 o -2 14 3 71.69 202.27 14.35 o -1 14 3 110.97 112.55 9.30 o 0 14 3 600.99 629.59 13.85 o 1 14 3 14.75 25.73 7.11 o 2 14 3 2759.57 2622.24 32.99 o -2 15 3 45.55 44.67 10.83 o -1 15 3 23.28 33.86 8.78 o 0 15 3 163.80 153.00 12.76 o 1 15 3 366.97 346.68 13.56 o 2 15 3 207.53 192.27 11.49 o -2 16 3 773.12 795.06 25.43 o -1 16 3 4.06 125.05 10.88 o 0 16 3 16.14 15.01 10.22 o 1 16 3 2220.92 2171.07 38.80 o 2 16 3 303.30 369.75 18.80 o -1 17 3 204.53 207.18 12.54 o 0 17 3 263.10 277.97 16.64 o 1 17 3 11.05 18.48 10.99 o 0 18 3 109.56 103.23 13.65 o -4 0 4 28.00 190.00 20.83 o -3 0 4 0.38 18.36 8.25 o -2 0 4 493.62 492.23 19.16 o -1 0 4 395.37 833.38 31.54 o 0 0 4 3506.89 3412.72 44.62 o 1 0 4 8519.64 8458.75 39.48 o 2 0 4 0.29 23.12 6.09 o 3 0 4 343.84 328.72 20.67 o 4 0 4 3084.33 3061.54 64.64 o -4 1 4 21.19 35.11 10.60 o -3 1 4 82.50 170.52 8.45 o -2 1 4 598.32 835.17 81.80 o -1 1 4 51.50 183.38 7.30 o 0 1 4 3707.64 3634.67 17.27 o 1 1 4 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