#------------------------------------------------------------------------------ #$Date: 2016-07-06 03:58:47 +0300 (Wed, 06 Jul 2016) $ #$Revision: 184241 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020547.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_2020547 _cell_angle_alpha 90.000 _cell_angle_beta 97.998 _cell_angle_gamma 90.000 _cell_length_a 19.1963 _cell_length_b 10.2943 _cell_length_c 22.3468 _exptl_crystal_F_000 2128.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file lf3035Isup2.hkl _cod_data_source_block I _shelx_title ' 13gyte258_IHN3_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 545.46 _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 0 169.25 249.59 12.32 o 2 0 0 140803.81 136337.00 5244.21 o 3 0 0 2246.79 2493.61 56.31 o 4 0 0 7054.11 6451.11 274.22 o 5 0 0 566.27 971.45 62.21 o 6 0 0 16158.33 17758.61 458.13 o 7 0 0 5115.59 6231.23 238.68 o 8 0 0 24845.13 26295.23 722.30 o 9 0 0 1879.69 2179.02 73.23 o 10 0 0 2.07 33.18 16.15 o 11 0 0 269.06 291.39 23.14 o 12 0 0 11545.12 11683.38 347.96 o 13 0 0 58.02 122.02 35.22 o 14 0 0 55114.44 58683.71 1369.71 o 15 0 0 13.30 62.09 28.00 o 16 0 0 172.08 348.82 76.97 o 17 0 0 490.03 559.90 78.51 o 18 0 0 2230.67 2634.34 135.24 o 19 0 0 0.93 129.55 54.62 o 20 0 0 31.98 240.50 61.39 o 21 0 0 72.91 175.49 129.31 o 22 0 0 123.27 184.73 120.07 o 1 1 0 135934.17 130354.70 3275.65 o 2 1 0 1662.97 1665.15 28.94 o 3 1 0 4448.54 4722.04 76.99 o 4 1 0 1246.03 1089.64 21.12 o 5 1 0 8644.73 9578.90 163.08 o 6 1 0 211.42 186.39 10.33 o 7 1 0 70129.40 70897.89 1176.34 o 8 1 0 32.63 34.83 8.03 o 9 1 0 21505.56 21195.93 358.65 o 10 1 0 574.71 577.94 18.68 o 11 1 0 131.72 128.40 11.23 o 12 1 0 1150.96 1133.27 43.06 o 13 1 0 20246.04 20348.41 473.29 o 14 1 0 50.93 66.88 15.41 o 15 1 0 3851.40 4069.93 110.20 o 16 1 0 1048.95 955.93 63.32 o 17 1 0 248.85 236.59 35.39 o 18 1 0 2.53 5.42 53.33 o 19 1 0 537.95 479.34 46.38 o 20 1 0 0.17 56.12 50.62 o 21 1 0 4576.39 4420.77 230.64 o 22 1 0 86.53 44.20 90.74 o 0 2 0 6452.75 6810.72 188.96 o 1 2 0 493.55 560.05 16.01 o 2 2 0 3764.27 3881.11 92.71 o 3 2 0 14160.68 15301.94 354.68 o 4 2 0 32826.12 31490.26 565.44 o 5 2 0 5078.63 5184.90 92.53 o 6 2 0 111306.79 112349.57 2021.66 o 7 2 0 1268.51 1467.10 31.30 o 8 2 0 69109.04 67452.09 1120.82 o 9 2 0 5133.10 5854.64 106.48 o 10 2 0 9409.77 8467.47 149.63 o 11 2 0 632.21 569.76 21.38 o 12 2 0 2524.48 2655.00 55.69 o 13 2 0 45.85 42.00 15.27 o 14 2 0 36.06 26.04 14.79 o 15 2 0 197.02 272.86 23.64 o 16 2 0 417.60 513.70 49.88 o 17 2 0 4.16 -6.92 39.73 o 18 2 0 124.77 167.45 47.45 o 19 2 0 428.47 681.77 86.76 o 20 2 0 7891.97 8002.64 312.55 o 21 2 0 0.72 88.68 57.11 o 22 2 0 9517.13 9001.29 390.41 o 1 3 0 295.26 186.06 12.36 o 2 3 0 948.37 1038.42 24.63 o 4 3 0 74.26 82.61 9.87 o 5 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1363.13 44.31 o 16 4 0 5785.21 5585.71 310.77 o 17 4 0 691.95 617.62 76.93 o 18 4 0 1143.16 1241.11 107.23 o 19 4 0 1975.42 1771.56 223.21 o 20 4 0 44.07 -67.73 110.84 o 21 4 0 15.47 172.41 150.86 o 1 5 0 5223.12 5289.87 125.37 o 2 5 0 1384.26 1753.20 41.16 o 3 5 0 1895.82 1812.53 42.82 o 4 5 0 2984.26 2820.44 60.74 o 5 5 0 202.66 162.34 12.85 o 6 5 0 13375.12 14362.66 293.37 o 7 5 0 49.73 67.03 13.49 o 8 5 0 4.53 1.07 12.16 o 9 5 0 4.09 1.46 13.53 o 10 5 0 262.59 288.97 18.71 o 11 5 0 1587.22 1504.66 42.70 o 12 5 0 592.34 596.64 30.45 o 13 5 0 6725.32 6686.10 150.91 o 14 5 0 1542.67 1351.06 47.81 o 15 5 0 3596.56 3800.23 121.96 o 16 5 0 1241.44 1403.42 113.92 o 17 5 0 830.70 714.28 150.86 o 18 5 0 1026.91 966.75 157.02 o 19 5 0 111.05 30.79 132.39 o 20 5 0 188.89 246.30 157.02 o 0 6 0 3005.75 2812.80 94.87 o 1 6 0 2478.79 2410.48 59.91 o 2 6 0 4780.32 4639.82 94.21 o 3 6 0 12189.85 11575.04 215.43 o 4 6 0 4208.59 4165.79 86.44 o 5 6 0 1321.25 1334.53 36.07 o 6 6 0 5929.46 5960.66 119.84 o 7 6 0 1181.48 1269.91 42.52 o 8 6 0 676.51 667.10 43.31 o 9 6 0 652.78 758.58 38.49 o 10 6 0 1038.02 1142.09 46.22 o 11 6 0 1723.20 1702.86 59.83 o 12 6 0 1082.22 1219.02 58.85 o 13 6 0 946.86 1021.70 54.55 o 14 6 0 1252.69 1259.41 61.93 o 15 6 0 460.83 454.29 53.33 o 16 6 0 2271.96 2200.60 166.26 o 17 6 0 2065.88 2284.47 218.60 o 18 6 0 227.25 948.27 166.26 o 19 6 0 731.51 785.10 175.49 o 1 7 0 5013.13 4911.63 109.90 o 2 7 0 1409.72 1247.38 37.10 o 3 7 0 1082.22 1022.44 38.08 o 4 7 0 3216.32 3271.85 81.52 o 5 7 0 1010.65 994.44 37.51 o 6 7 0 1285.53 1288.20 44.90 o 7 7 0 1047.59 995.65 40.49 o 8 7 0 1158.38 1173.80 48.95 o 9 7 0 32.69 7.09 23.80 o 10 7 0 4964.33 5103.74 152.35 o 11 7 0 4166.40 4028.63 128.30 o 12 7 0 5083.67 5212.86 158.08 o 13 7 0 1049.02 931.54 57.35 o 14 7 0 14.82 67.42 51.15 o 15 7 0 1638.74 1603.77 119.08 o 16 7 0 403.04 608.28 137.01 o 17 7 0 958.35 1025.24 160.10 o 18 7 0 1131.71 979.06 184.73 o 0 8 0 19.73 7.79 35.31 o 1 8 0 72.26 75.71 24.76 o 2 8 0 143.95 219.04 27.52 o 3 8 0 2470.18 2582.12 77.81 o 4 8 0 3097.47 3323.87 95.34 o 5 8 0 339.47 380.91 28.38 o 6 8 0 3127.59 2914.70 88.69 o 7 8 0 92.62 151.13 29.40 o 8 8 0 1971.12 2009.06 80.52 o 9 8 0 388.53 399.68 43.35 o 10 8 0 1293.31 1457.41 70.96 o 11 8 0 3111.53 3134.36 152.39 o 12 8 0 848.36 756.43 68.71 o 13 8 0 435.52 550.45 63.92 o 14 8 0 235.41 320.34 60.00 o 15 8 0 553.95 499.49 89.95 o 16 8 0 228.67 209.36 120.07 o 17 8 0 70.72 160.10 116.99 o 1 9 0 18.17 16.03 31.16 o 2 9 0 864.03 808.85 49.01 o 3 9 0 536.83 647.95 48.03 o 4 9 0 1281.10 1422.15 68.61 o 5 9 0 3623.70 3742.34 97.25 o 6 9 0 287.21 285.20 50.33 o 7 9 0 9071.92 8966.81 249.57 o 8 9 0 1258.30 1109.62 64.72 o 9 9 0 1945.34 1892.21 137.32 o 10 9 0 785.58 810.86 62.11 o 11 9 0 1320.92 1289.17 77.77 o 12 9 0 1845.33 1898.05 86.76 o 13 9 0 10.52 60.58 52.44 o 14 9 0 98.62 105.18 48.99 o 15 9 0 101.29 85.21 55.12 o 0 10 0 3528.15 3172.13 158.27 o 1 10 0 28.81 59.82 37.12 o 2 10 0 3113.13 3072.63 109.04 o 3 10 0 300.12 216.52 41.75 o 4 10 0 18.02 67.40 38.46 o 5 10 0 780.54 877.67 72.26 o 6 10 0 4700.00 4476.49 171.26 o 7 10 0 122.09 101.03 54.49 o 8 10 0 1929.31 1978.11 93.04 o 9 10 0 125.91 86.86 60.88 o 10 10 0 155.95 176.10 49.23 o 11 10 0 43.20 20.70 50.18 o 12 10 0 958.24 963.66 70.10 o 13 10 0 3.09 31.45 51.36 o 1 11 0 12631.68 11669.48 310.31 o 2 11 0 0.07 37.67 42.82 o 3 11 0 1193.03 1287.91 76.27 o 4 11 0 68.76 99.59 45.44 o 5 11 0 39.58 64.37 57.08 o 6 11 0 47.88 59.59 54.63 o 7 11 0 249.42 246.61 60.91 o 8 11 0 38.95 -38.45 67.12 o 9 11 0 280.17 348.38 90.60 o 0 12 0 5966.77 6331.23 398.71 o 1 12 0 54.53 95.11 52.31 o 2 12 0 3096.35 3159.42 120.43 o 3 12 0 408.91 471.11 59.64 o 4 12 0 13.18 16.98 51.02 o -22 1 1 29.33 72.39 157.02 o -21 1 1 249.13 246.30 78.37 o -20 1 1 243.06 283.49 61.63 o -19 1 1 386.60 295.39 54.12 o -18 1 1 4563.94 4456.93 135.15 o -17 1 1 269.69 306.88 42.48 o -16 1 1 3100.75 2904.59 139.63 o -15 1 1 2297.66 2447.69 71.95 o -14 1 1 7889.83 7547.61 227.19 o 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31021.73 585.70 o -5 3 1 3007.53 2672.74 55.75 o -4 3 1 82.48 105.89 11.86 o -3 3 1 16003.31 15711.92 336.99 o -2 3 1 1690.23 1684.28 44.41 o -1 3 1 1903.60 2125.83 47.43 o 0 3 1 48.89 62.66 9.13 o 1 3 1 18093.71 18615.62 332.09 o 2 3 1 11496.10 11174.34 202.09 o 3 3 1 5261.76 5340.28 111.74 o 4 3 1 11047.31 10790.65 240.23 o 5 3 1 2387.94 2247.89 52.60 o 6 3 1 7010.02 6174.26 111.23 o 7 3 1 333.38 362.37 14.66 o 8 3 1 37418.06 39024.89 658.90 o 9 3 1 5453.79 5010.23 94.38 o 10 3 1 2367.31 2321.60 50.44 o 11 3 1 36343.31 38279.62 648.18 o 12 3 1 171.09 170.43 16.06 o 13 3 1 10446.41 10583.21 190.35 o 14 3 1 315.48 297.23 24.09 o 15 3 1 2804.12 2857.75 99.82 o 16 3 1 3318.30 3381.68 108.59 o 17 3 1 1265.45 1177.77 73.35 o 18 3 1 7349.52 7202.31 237.87 o 19 3 1 2045.20 2229.06 193.96 o 20 3 1 7139.94 7180.93 316.08 o 21 3 1 128.14 229.39 90.98 o -21 4 1 681.17 569.58 150.86 o -20 4 1 1481.89 1548.64 193.96 o -19 4 1 337.21 443.35 126.23 o -18 4 1 5075.21 5730.67 259.00 o -17 4 1 557.77 697.74 75.44 o -16 4 1 6852.87 7257.31 236.74 o -15 4 1 599.02 711.48 35.59 o -14 4 1 4689.79 4873.07 105.49 o -13 4 1 843.67 915.81 35.81 o -12 4 1 3.15 15.86 15.57 o -11 4 1 9474.72 9671.43 188.16 o -10 4 1 26.98 134.48 16.48 o -9 4 1 4989.03 5069.12 103.59 o -8 4 1 1488.68 1569.41 39.45 o -7 4 1 64.20 147.02 12.14 o -6 4 1 28.54 111.63 15.57 o -5 4 1 428.09 465.36 18.14 o -4 4 1 1903.30 1371.62 54.85 o -3 4 1 9713.96 9786.83 194.25 o -2 4 1 18502.63 18039.06 351.06 o -1 4 1 18407.53 19199.76 372.87 o 0 4 1 7624.29 7615.52 153.25 o 1 4 1 4430.67 4843.54 101.62 o 2 4 1 2901.84 2821.95 58.17 o 3 4 1 14049.87 14724.33 267.43 o 4 4 1 13837.15 14158.18 316.45 o 5 4 1 6361.97 5973.64 127.37 o 6 4 1 6195.11 5779.12 124.13 o 7 4 1 3037.74 2733.01 65.68 o 8 4 1 153.23 124.91 13.97 o 9 4 1 58.71 56.82 12.91 o 10 4 1 25503.94 25746.79 440.91 o 11 4 1 3471.31 3480.96 71.98 o 12 4 1 23925.50 23917.21 443.02 o 13 4 1 92.83 115.87 21.43 o 14 4 1 4494.70 4639.68 101.27 o 15 4 1 2132.97 1934.00 82.15 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