#------------------------------------------------------------------------------ #$Date: 2018-07-10 05:20:10 +0300 (Tue, 10 Jul 2018) $ #$Revision: 208942 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/25/2242554.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_2242554 _cell_angle_alpha 90.000 _cell_angle_beta 104.929 _cell_angle_gamma 90.000 _cell_length_a 7.1477 _cell_length_b 11.0616 _cell_length_c 13.3460 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7001 _cod_data_source_file is5497Isup2.hkl _cod_data_source_block I _shelx_title ' ptan17pt1_s1603_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.15 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 -15 0 141.41 187.40 39.20 o 2 -15 0 3.81 -0.79 27.60 o 3 -15 0 123.65 83.26 32.45 o 0 -14 0 242.78 173.76 46.09 o 1 -14 0 132.29 145.56 34.56 o 2 -14 0 40.85 22.71 26.10 o 3 -14 0 292.48 292.83 58.41 o 4 -14 0 83.09 67.13 45.44 o 1 -13 0 14.96 -16.05 27.86 o 2 -13 0 285.75 285.58 40.15 o 3 -13 0 74.51 27.53 26.44 o 4 -13 0 636.62 646.53 128.64 o 5 -13 0 57.07 102.14 40.10 o 0 -12 0 296.58 232.81 76.51 o 1 -12 0 4.73 -19.60 19.60 o 2 -12 0 490.08 539.33 49.41 o 3 -12 0 842.76 917.97 62.53 o 4 -12 0 236.84 185.37 92.08 o 5 -12 0 515.74 467.22 59.39 o 6 -12 0 343.88 218.55 57.77 o 1 -11 0 413.18 426.94 34.71 o 2 -11 0 264.16 275.48 27.69 o 3 -11 0 235.44 209.72 34.44 o 4 -11 0 821.94 786.63 105.53 o 5 -11 0 362.56 384.89 53.56 o 6 -11 0 380.95 450.03 75.80 o 7 -11 0 334.00 453.81 74.83 o 0 -10 0 1646.93 1551.32 89.76 o 1 -10 0 506.92 478.74 37.65 o 2 -10 0 139.85 91.88 18.58 o 3 -10 0 1339.22 1317.29 66.25 o 4 -10 0 276.99 381.36 133.38 o 5 -10 0 1513.45 1515.49 91.68 o 6 -10 0 623.13 546.76 78.14 o 7 -10 0 21.89 -43.15 43.15 o 1 -9 0 2052.76 2080.12 69.16 o 2 -9 0 1025.53 1002.22 41.46 o 3 -9 0 395.49 383.26 37.76 o 4 -9 0 600.11 676.33 59.67 o 5 -9 0 30.78 30.11 23.74 o 6 -9 0 117.99 92.00 34.84 o 7 -9 0 592.21 568.88 65.21 o 8 -9 0 55.66 48.42 27.76 o 0 -8 0 2573.26 2732.26 103.50 o 1 -8 0 19.18 9.70 14.74 o 2 -8 0 705.33 683.38 32.23 o 3 -8 0 573.59 552.21 36.29 o 4 -8 0 159.47 143.24 34.19 o 5 -8 0 1145.93 1146.34 63.84 o 6 -8 0 1789.06 1854.70 80.65 o 7 -8 0 166.57 221.81 52.97 o 8 -8 0 314.94 311.04 46.04 o 1 -7 0 1849.92 1820.59 55.17 o 2 -7 0 2151.48 2138.48 58.79 o 3 -7 0 156.45 140.19 21.37 o 4 -7 0 272.98 276.66 38.31 o 5 -7 0 433.23 457.54 40.34 o 6 -7 0 86.11 76.01 23.83 o 7 -7 0 939.89 960.84 75.08 o 8 -7 0 35.03 25.54 25.46 o 0 -6 0 765.49 760.47 49.76 o 1 -6 0 242.30 236.08 18.16 o 2 -6 0 1121.91 1077.31 25.15 o 3 -6 0 1170.71 1147.48 45.59 o 4 -6 0 84.02 105.46 23.38 o 5 -6 0 396.13 420.43 52.66 o 6 -6 0 349.15 367.31 35.17 o 7 -6 0 195.93 181.14 32.74 o 8 -6 0 231.40 198.24 37.31 o 9 -6 0 58.96 53.42 35.52 o 1 -5 0 1071.23 1088.78 27.63 o 2 -5 0 2608.99 2587.26 45.46 o 3 -5 0 55.22 65.75 12.32 o 4 -5 0 997.27 1018.15 47.77 o 5 -5 0 28.59 34.96 16.62 o 6 -5 0 74.06 83.62 21.25 o 7 -5 0 640.29 657.91 50.41 o 8 -5 0 97.23 93.06 27.05 o 9 -5 0 100.64 54.91 34.12 o 0 -4 0 4044.06 3941.73 96.61 o 1 -4 0 400.27 397.71 14.06 o 2 -4 0 1542.51 1639.87 31.67 o 3 -4 0 1741.05 1781.43 42.93 o 4 -4 0 279.10 286.08 26.18 o 5 -4 0 355.99 326.57 28.43 o 6 -4 0 225.18 214.30 23.71 o 7 -4 0 98.32 91.48 26.29 o 8 -4 0 344.16 378.58 46.93 o 9 -4 0 49.47 39.93 33.85 o 1 -3 0 604.32 590.17 13.60 o 2 -3 0 707.86 721.14 21.04 o 3 -3 0 2170.72 2287.64 36.78 o 4 -3 0 1017.47 1028.51 42.58 o 5 -3 0 887.74 894.40 39.36 o 6 -3 0 137.30 127.14 13.73 o 7 -3 0 862.77 878.30 53.26 o 8 -3 0 207.35 238.84 37.93 o 9 -3 0 134.74 134.29 35.61 o 0 -2 0 15663.19 15456.50 140.38 o 1 -2 0 4105.81 4223.36 35.05 o 2 -2 0 973.30 989.23 22.62 o 3 -2 0 2963.27 3109.29 43.73 o 4 -2 0 575.79 607.79 31.40 o 5 -2 0 2574.96 2675.03 57.09 o 6 -2 0 292.12 282.67 20.85 o 7 -2 0 222.07 182.83 26.79 o 8 -2 0 170.62 158.14 36.68 o 9 -2 0 168.96 160.55 35.30 o 1 -1 0 6143.76 6057.01 63.27 o 2 -1 0 1572.76 1758.95 23.04 o 3 -1 0 2937.48 3209.81 40.72 o 4 -1 0 3779.05 3854.29 50.41 o 5 -1 0 375.15 410.15 20.69 o 6 -1 0 216.36 207.19 23.91 o 7 -1 0 2011.54 1897.68 63.97 o 8 -1 0 264.49 275.31 37.45 o 9 -1 0 214.78 213.04 48.26 o 2 0 0 1339.65 1273.47 19.77 o 3 0 0 585.78 577.64 18.49 o 4 0 0 5.54 11.66 7.50 o 5 0 0 52.70 53.82 11.09 o 6 0 0 307.54 264.41 24.99 o 7 0 0 534.16 508.83 33.98 o 8 0 0 739.90 761.70 54.07 o 9 0 0 234.34 218.31 43.37 o 1 1 0 5944.24 5755.30 83.00 o 2 1 0 1324.88 1441.44 21.88 o 3 1 0 2997.20 3170.16 51.30 o 4 1 0 3815.22 3862.51 62.14 o 5 1 0 434.54 437.40 30.55 o 6 1 0 212.46 194.93 19.74 o 7 1 0 2174.39 2233.50 61.29 o 8 1 0 246.36 267.11 34.55 o 9 1 0 186.47 140.15 39.78 o 0 2 0 15234.83 14837.74 133.18 o 1 2 0 4038.10 4111.65 34.52 o 2 2 0 998.76 1003.21 25.21 o 3 2 0 3211.15 3282.39 44.62 o 4 2 0 628.33 619.31 30.41 o 5 2 0 2436.32 2460.90 59.79 o 6 2 0 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43.61 o 4 6 0 75.24 55.20 15.80 o 5 6 0 472.47 483.30 34.92 o 6 6 0 314.19 270.64 29.67 o 7 6 0 197.55 192.93 29.89 o 8 6 0 144.91 199.09 87.43 o 9 6 0 84.59 97.84 57.41 o 1 7 0 1699.07 1730.65 42.32 o 2 7 0 2072.38 2086.36 51.49 o 3 7 0 188.86 178.23 26.39 o 4 7 0 218.70 237.17 25.01 o 5 7 0 403.81 422.40 33.00 o 6 7 0 53.96 42.48 17.32 o 7 7 0 949.77 989.82 99.00 o 8 7 0 52.47 72.10 46.44 o 0 8 0 2781.43 2832.07 106.20 o 1 8 0 3.59 7.12 15.51 o 2 8 0 628.88 596.93 29.26 o 3 8 0 639.61 550.72 24.12 o 4 8 0 166.04 145.26 24.92 o 5 8 0 1180.43 1133.10 69.77 o 6 8 0 1728.40 1837.37 86.42 o 7 8 0 167.20 148.26 89.10 o 8 8 0 319.92 473.79 82.01 o 1 9 0 1984.50 1910.48 66.50 o 2 9 0 1053.78 1023.38 52.94 o 3 9 0 372.17 349.49 31.09 o 4 9 0 610.83 625.11 74.69 o 5 9 0 27.87 59.33 25.79 o 6 9 0 92.18 73.88 46.29 o 7 9 0 570.17 591.16 86.06 o 8 9 0 42.07 82.44 48.34 o 0 10 0 1584.80 1544.83 146.15 o 1 10 0 422.42 367.05 34.30 o 2 10 0 189.70 190.29 28.31 o 3 10 0 1449.39 1447.37 53.33 o 4 10 0 290.03 290.37 46.32 o 5 10 0 1501.02 1602.96 121.43 o 6 10 0 562.36 537.97 80.60 o 7 10 0 21.78 -15.67 45.76 o 1 11 0 344.13 363.77 37.66 o 2 11 0 311.48 318.42 35.27 o 3 11 0 253.49 302.47 35.20 o 4 11 0 758.36 698.58 67.41 o 5 11 0 439.87 472.28 59.48 o 6 11 0 393.09 407.35 73.06 o 7 11 0 392.96 557.84 90.05 o 0 12 0 187.88 210.72 45.05 o 1 12 0 7.50 -17.44 21.33 o 2 12 0 611.20 631.51 48.15 o 3 12 0 794.71 747.42 52.14 o 4 12 0 245.83 297.47 53.63 o 5 12 0 467.59 401.57 72.96 o 6 12 0 266.12 257.79 94.46 o 1 13 0 41.60 73.61 24.99 o 2 13 0 363.92 420.26 42.76 o 3 13 0 77.77 -1.67 41.87 o 4 13 0 586.51 743.09 72.71 o 5 13 0 66.69 -43.11 43.11 o 0 14 0 223.68 240.95 50.89 o 1 14 0 109.56 123.46 29.86 o 2 14 0 19.11 14.88 33.36 o 3 14 0 297.06 276.77 48.18 o 4 14 0 73.89 119.40 44.05 o 1 15 0 119.87 147.16 41.35 o 2 15 0 5.05 12.44 35.70 o 3 15 0 114.47 109.46 40.64 o -3 -15 1 82.67 77.34 32.83 o -2 -15 1 141.27 164.54 37.06 o -1 -15 1 90.44 127.24 32.51 o 0 -15 1 154.77 190.84 52.14 o 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1 245.25 292.38 54.27 o 9 -4 1 61.75 8.68 31.10 o -9 -3 1 256.60 193.02 37.55 o -8 -3 1 257.68 261.91 31.84 o -7 -3 1 442.55 388.79 38.04 o -6 -3 1 494.92 503.81 26.67 o -5 -3 1 558.03 558.54 25.97 o -4 -3 1 272.05 295.35 14.25 o -3 -3 1 3215.32 3157.30 43.78 o -2 -3 1 5948.14 5974.64 66.86 o -1 -3 1 2294.69 2212.98 28.84 o 0 -3 1 427.09 432.50 13.70 o 1 -3 1 2000.96 1985.36 30.73 o 2 -3 1 123.12 127.16 10.99 o 3 -3 1 2349.02 2311.30 49.28 o 4 -3 1 1283.91 1266.44 46.76 o 5 -3 1 1525.41 1463.90 32.93 o 6 -3 1 859.49 875.71 54.77 o 7 -3 1 50.86 51.83 19.37 o 8 -3 1 80.20 84.18 29.22 o 9 -3 1 472.50 619.09 60.78 o -9 -2 1 1010.18 1016.89 68.53 o -8 -2 1 114.81 98.44 22.94 o -7 -2 1 205.04 228.52 22.08 o -6 -2 1 1319.82 1427.96 48.17 o -5 -2 1 1.90 0.57 9.08 o -4 -2 1 434.92 441.59 20.90 o -3 -2 1 322.08 338.76 13.43 o -2 -2 1 806.13 870.30 14.20 o -1 -2 1 7598.29 7888.58 52.18 o 0 -2 1 2232.38 2236.02 25.29 o 1 -2 1 736.36 796.34 16.68 o 2 -2 1 1939.53 1867.35 32.37 o 3 -2 1 1731.83 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