#------------------------------------------------------------------------------ #$Date: 2016-09-30 04:25:12 +0300 (Fri, 30 Sep 2016) $ #$Revision: 186843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107990.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_2107990 _cell_angle_alpha 90.000 _cell_angle_beta 107.079 _cell_angle_gamma 90.000 _cell_length_a 13.5221 _cell_length_b 16.3924 _cell_length_c 18.9821 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file eb5051tdst_py_240sup14.hkl _cod_data_source_block tdst_py_240 _shelx_title TDST_Py_240K _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.65 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 3 0 0 14985.42 14394.81 117.19 o 4 0 0 3654.35 4152.30 65.82 o 5 0 0 1562.30 1453.31 45.28 o 6 0 0 609.12 636.61 38.27 o 7 0 0 14.91 40.64 37.19 o 8 0 0 280.68 295.93 36.39 o 9 0 0 359.80 317.50 27.28 o 10 0 0 3621.69 3211.02 47.60 o 11 0 0 2153.08 2154.82 43.55 o 12 0 0 56.50 68.30 34.61 o 13 0 0 530.12 504.44 27.98 o 14 0 0 73.65 45.39 30.94 o 15 0 0 30.36 43.39 36.44 o 2 1 0 170.28 -13.75 16.88 o 3 1 0 6539.88 5995.01 64.31 o 4 1 0 98.06 81.23 30.72 o 5 1 0 78.70 85.03 25.97 o 6 1 0 158.47 165.03 27.19 o 7 1 0 276.82 231.24 22.42 o 8 1 0 0.01 13.57 25.16 o 9 1 0 361.43 312.24 28.03 o 10 1 0 707.92 650.96 23.14 o 11 1 0 35.12 22.99 24.95 o 12 1 0 301.22 291.21 31.75 o 13 1 0 180.31 146.12 54.31 o 14 1 0 26.13 24.45 53.58 o 15 1 0 4.47 -17.37 21.31 o 2 2 0 12951.29 10376.75 2166.68 o 3 2 0 9976.52 9775.59 68.39 o 4 2 0 7933.63 7763.27 92.15 o 5 2 0 3610.67 3443.54 69.62 o 6 2 0 349.71 344.13 27.42 o 7 2 0 282.52 247.17 26.12 o 8 2 0 912.82 913.94 59.46 o 9 2 0 249.55 300.60 55.95 o 10 2 0 2775.11 2762.49 150.23 o 11 2 0 708.60 697.51 41.56 o 12 2 0 17.20 -21.32 24.12 o 13 2 0 32.64 15.50 24.90 o 14 2 0 78.01 117.60 21.10 o 15 2 0 0.89 -13.81 26.77 o 1 3 0 967.61 743.32 287.67 o 2 3 0 1650.78 1623.21 36.69 o 3 3 0 2356.40 2461.94 59.35 o 4 3 0 4211.91 4199.93 87.46 o 5 3 0 1834.75 2173.07 460.91 o 6 3 0 1064.03 1103.19 30.30 o 7 3 0 833.12 879.47 28.44 o 8 3 0 1633.00 1654.72 56.65 o 9 3 0 100.33 88.78 24.32 o 10 3 0 1546.56 1368.65 75.30 o 11 3 0 385.61 405.46 31.18 o 12 3 0 319.60 411.35 25.33 o 13 3 0 250.58 252.68 26.07 o 14 3 0 24.69 -26.06 26.06 o 15 3 0 2.31 -10.32 24.18 o 0 4 0 8686.74 8156.21 120.61 o 1 4 0 16055.23 15482.41 183.73 o 2 4 0 45.95 53.85 26.21 o 3 4 0 13589.33 12992.91 74.68 o 4 4 0 3945.10 3483.95 326.74 o 5 4 0 1555.28 1444.28 815.54 o 6 4 0 458.43 436.11 23.18 o 7 4 0 584.81 585.75 27.30 o 8 4 0 944.47 846.43 56.33 o 9 4 0 34.80 30.19 21.99 o 10 4 0 0.42 32.26 37.30 o 11 4 0 139.68 122.68 45.60 o 12 4 0 743.10 670.25 35.17 o 13 4 0 43.33 30.59 28.06 o 14 4 0 253.97 242.55 34.54 o 15 4 0 16.87 7.09 21.54 o 1 5 0 495.75 524.20 30.29 o 2 5 0 956.56 971.33 35.65 o 3 5 0 167.35 138.97 26.36 o 4 5 0 44.69 59.38 25.71 o 5 5 0 812.87 760.67 84.90 o 6 5 0 1111.09 1144.77 39.25 o 7 5 0 4.37 4.87 25.72 o 8 5 0 824.89 757.64 47.81 o 9 5 0 1561.58 1504.41 53.50 o 10 5 0 883.80 926.99 42.45 o 11 5 0 31.32 45.53 24.55 o 12 5 0 180.64 184.20 21.05 o 13 5 0 423.04 380.35 24.92 o 14 5 0 84.57 121.18 25.05 o 15 5 0 26.51 -2.04 21.87 o 0 6 0 2580.11 2401.63 219.85 o 1 6 0 1475.14 1463.12 45.52 o 2 6 0 18.68 36.32 25.94 o 3 6 0 834.25 806.70 28.53 o 4 6 0 3279.13 3186.45 48.15 o 5 6 0 362.16 465.38 26.61 o 6 6 0 2.71 25.67 24.24 o 7 6 0 34.07 46.13 24.45 o 8 6 0 594.70 601.89 43.58 o 9 6 0 155.34 152.94 27.69 o 10 6 0 461.40 459.70 25.47 o 11 6 0 886.89 869.29 22.49 o 12 6 0 5.05 12.30 23.40 o 13 6 0 111.57 124.86 24.29 o 14 6 0 61.16 58.19 25.55 o 15 6 0 29.42 23.36 23.07 o 1 7 0 23.42 30.12 23.47 o 2 7 0 428.61 379.28 27.65 o 3 7 0 161.27 136.18 21.73 o 4 7 0 348.64 369.03 25.78 o 5 7 0 1232.20 1154.93 26.13 o 6 7 0 1087.92 1031.43 29.90 o 7 7 0 37.97 59.69 26.88 o 8 7 0 425.56 433.88 27.65 o 9 7 0 1625.29 1613.01 41.76 o 10 7 0 1592.03 1646.02 27.94 o 11 7 0 4.95 35.28 23.29 o 12 7 0 830.42 847.49 34.19 o 13 7 0 562.00 572.67 26.89 o 14 7 0 70.31 61.60 21.59 o 0 8 0 1039.41 913.63 46.74 o 1 8 0 21.28 45.83 23.55 o 2 8 0 1723.21 1829.64 46.29 o 3 8 0 114.57 101.01 26.42 o 4 8 0 190.22 186.05 25.34 o 5 8 0 237.60 194.16 33.89 o 6 8 0 675.31 637.83 30.07 o 7 8 0 8.13 16.27 21.64 o 8 8 0 1683.17 1653.11 43.33 o 9 8 0 208.66 226.66 25.28 o 10 8 0 98.69 132.47 23.03 o 11 8 0 296.25 331.42 30.99 o 12 8 0 32.65 10.90 21.48 o 13 8 0 47.59 46.75 20.51 o 14 8 0 17.94 35.60 24.46 o 1 9 0 13.81 19.91 23.46 o 2 9 0 6889.88 6816.50 296.88 o 3 9 0 228.07 182.00 25.91 o 4 9 0 557.00 760.03 28.53 o 5 9 0 14.42 0.18 25.94 o 6 9 0 709.53 741.14 32.76 o 7 9 0 51.97 45.20 27.86 o 8 9 0 760.95 707.07 30.19 o 9 9 0 593.93 558.85 25.60 o 10 9 0 266.90 263.12 23.37 o 11 9 0 2.19 -14.82 21.34 o 12 9 0 772.31 786.50 36.81 o 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47.17 o 6 12 0 46.73 31.35 29.47 o 7 12 0 341.42 284.03 30.36 o 8 12 0 2.77 -3.55 26.48 o 9 12 0 126.54 154.36 26.30 o 10 12 0 1.62 14.32 26.75 o 11 12 0 164.37 188.42 28.76 o 12 12 0 0.85 12.71 22.27 o 1 13 0 471.27 465.89 44.66 o 2 13 0 1082.64 1070.65 53.15 o 3 13 0 146.08 133.57 41.67 o 4 13 0 1.14 27.33 41.13 o 5 13 0 1084.67 1165.63 44.36 o 6 13 0 309.14 254.37 41.13 o 7 13 0 30.73 36.04 30.98 o 8 13 0 12.75 25.33 27.30 o 9 13 0 75.45 87.40 27.41 o 10 13 0 216.10 238.32 31.04 o 11 13 0 20.82 30.21 27.25 o 12 13 0 185.72 193.31 24.30 o 0 14 0 857.69 993.46 77.03 o 1 14 0 190.00 211.17 50.56 o 2 14 0 532.77 430.37 45.28 o 3 14 0 479.89 470.96 42.91 o 4 14 0 125.38 139.99 37.03 o 5 14 0 18.57 -4.96 36.28 o 6 14 0 105.49 146.08 38.00 o 7 14 0 3.43 28.84 36.65 o 8 14 0 32.46 51.32 38.27 o 9 14 0 28.73 10.07 31.03 o 10 14 0 45.39 76.04 24.90 o 11 14 0 13.99 36.88 24.72 o 1 15 0 970.47 1000.56 56.48 o 2 15 0 820.99 764.15 49.59 o 3 15 0 27.44 23.07 45.82 o 4 15 0 103.93 139.67 37.41 o 5 15 0 29.58 18.76 34.98 o 6 15 0 1.81 -18.38 36.06 o 7 15 0 34.28 16.28 37.57 o 8 15 0 26.59 5.71 37.52 o 9 15 0 49.89 28.19 39.30 o 10 15 0 1.18 18.38 40.75 o 0 16 0 364.45 -24.63 72.07 o 1 16 0 62.55 60.37 54.23 o 2 16 0 65.45 104.74 55.74 o 3 16 0 51.77 33.42 50.35 o 4 16 0 84.30 23.50 39.57 o 5 16 0 22.19 98.59 46.74 o 6 16 0 1.85 -38.00 38.00 o 7 16 0 7.32 -29.59 40.16 o 8 16 0 2.81 23.61 37.52 o 9 16 0 0.07 -39.78 39.78 o 1 17 0 65.59 91.21 64.04 o 2 17 0 438.82 467.40 48.08 o 3 17 0 157.52 122.79 50.35 o 4 17 0 70.56 73.53 45.98 o 5 17 0 79.79 133.09 39.19 o 6 17 0 11.45 20.54 40.00 o 7 17 0 43.70 35.15 39.67 o 8 17 0 41.92 80.91 38.22 o 0 18 0 21.33 34.73 96.29 o 1 18 0 72.98 82.74 67.43 o 2 18 0 0.31 12.83 56.33 o 3 18 0 25.15 37.63 43.88 o 4 18 0 51.00 11.70 46.68 o 5 18 0 75.74 134.01 44.15 o 6 18 0 10.40 77.62 41.29 o 7 18 0 1.31 43.34 37.68 o 1 19 0 306.10 125.64 220.55 o 2 19 0 251.63 238.69 61.67 o 3 19 0 0.34 37.73 49.97 o 4 19 0 26.87 41.34 41.61 o 5 19 0 32.10 12.07 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291.22 35.29 o 2 5 1 10303.08 9549.21 273.49 o 3 5 1 5417.81 5481.03 59.30 o 4 5 1 1075.36 990.20 41.83 o 5 5 1 801.05 848.70 22.49 o 6 5 1 2854.14 3208.11 35.90 o 7 5 1 175.92 168.64 27.87 o 8 5 1 0.86 1.02 26.41 o 9 5 1 379.83 344.51 64.39 o 10 5 1 1540.79 1547.61 30.23 o 11 5 1 13.15 39.81 40.97 o 12 5 1 615.84 544.24 27.14 o 13 5 1 103.08 124.40 25.98 o 14 5 1 83.88 72.39 25.52 o 15 5 1 18.96 70.57 24.03 o -15 6 1 51.00 51.73 27.45 o -14 6 1 476.92 538.70 25.24 o -13 6 1 466.80 478.65 26.20 o -12 6 1 0.54 38.43 31.94 o -11 6 1 1450.08 1408.63 34.89 o -10 6 1 682.93 690.53 25.87 o -9 6 1 0.55 14.71 25.28 o -8 6 1 26.02 17.05 25.14 o -7 6 1 12.31 -14.45 21.01 o -6 6 1 509.66 513.15 36.06 o -5 6 1 1071.22 1087.77 39.02 o -4 6 1 245.03 300.65 26.84 o -3 6 1 1026.03 794.40 34.78 o -2 6 1 742.60 675.62 37.46 o -1 6 1 158.91 111.90 30.85 o 0 6 1 5.92 12.48 31.47 o 1 6 1 3203.57 3345.55 291.22 o 2 6 1 1987.83 1989.81 131.07 o 3 6 1 5.53 6.57 20.68 o 4 6 1 821.12 859.86 29.71 o 5 6 1 350.10 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