#------------------------------------------------------------------------------ #$Date: 2016-09-30 04:25:12 +0300 (Fri, 30 Sep 2016) $ #$Revision: 186843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107991.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_2107991 _cell_angle_alpha 90.000 _cell_angle_beta 107.159 _cell_angle_gamma 90.000 _cell_length_a 13.5393 _cell_length_b 16.4475 _cell_length_c 19.0210 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file eb5051tdst_py_270sup15.hkl _cod_data_source_block tdst_py_270 _shelx_title TDST_Py_270K _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.71 _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 14851.47 14505.27 164.08 o 4 0 0 3534.30 3786.64 97.77 o 5 0 0 1370.77 1419.37 60.71 o 6 0 0 626.60 629.91 58.01 o 7 0 0 23.99 46.27 53.69 o 8 0 0 331.52 294.95 40.47 o 9 0 0 313.78 354.13 51.45 o 10 0 0 2884.84 2853.39 65.54 o 11 0 0 1691.11 1772.08 61.93 o 12 0 0 36.43 57.86 34.42 o 13 0 0 358.39 335.22 43.78 o 14 0 0 43.27 92.44 43.57 o 15 0 0 14.01 -36.61 44.64 o 2 1 0 162.76 -4.17 23.38 o 3 1 0 6324.62 6179.58 141.53 o 4 1 0 104.37 72.23 48.56 o 5 1 0 84.39 122.68 41.79 o 6 1 0 160.88 158.45 38.39 o 7 1 0 244.09 214.29 35.90 o 8 1 0 1.37 38.82 34.97 o 9 1 0 267.85 209.50 31.14 o 10 1 0 577.96 677.96 47.54 o 11 1 0 26.92 2.10 42.56 o 12 1 0 248.79 260.41 34.07 o 13 1 0 107.27 91.90 25.91 o 14 1 0 13.51 26.15 32.11 o 15 1 0 3.01 -22.79 22.79 o 2 2 0 12580.25 10441.69 2283.38 o 3 2 0 9871.96 10107.60 282.77 o 4 2 0 7602.94 7720.63 306.24 o 5 2 0 3431.86 3414.10 58.71 o 6 2 0 262.97 303.57 33.17 o 7 2 0 173.69 165.66 46.09 o 8 2 0 836.68 786.87 34.70 o 9 2 0 223.25 261.88 39.43 o 10 2 0 2209.97 2195.82 63.63 o 11 2 0 552.15 611.48 34.20 o 12 2 0 16.38 -14.48 29.77 o 13 2 0 22.23 14.16 35.36 o 14 2 0 48.70 61.86 27.33 o 15 2 0 0.58 0.01 59.56 o 1 3 0 969.69 698.25 285.18 o 2 3 0 1855.05 1957.76 61.19 o 3 3 0 2179.20 2356.43 57.15 o 4 3 0 3942.19 3871.53 169.92 o 5 3 0 1691.50 1226.46 610.74 o 6 3 0 1017.05 896.99 120.15 o 7 3 0 778.52 754.71 34.74 o 8 3 0 1500.75 1490.29 37.37 o 9 3 0 65.40 84.65 26.94 o 10 3 0 1296.86 1158.78 35.51 o 11 3 0 274.46 318.25 35.12 o 12 3 0 234.09 259.42 28.35 o 13 3 0 171.88 147.19 33.53 o 14 3 0 19.66 -5.22 37.40 o 15 3 0 1.05 1.98 29.13 o 0 4 0 8720.38 8023.59 520.52 o 1 4 0 15555.53 15074.27 191.34 o 2 4 0 43.25 52.05 35.63 o 3 4 0 12907.84 13189.12 93.70 o 4 4 0 3678.73 3835.80 56.21 o 5 4 0 1441.45 1637.50 35.00 o 6 4 0 403.14 381.77 41.21 o 7 4 0 552.05 572.23 33.84 o 8 4 0 881.34 897.26 40.54 o 9 4 0 14.78 -20.26 37.69 o 10 4 0 0.09 -6.26 35.05 o 11 4 0 123.39 131.17 26.57 o 12 4 0 547.76 532.06 29.68 o 13 4 0 37.41 -3.48 42.57 o 14 4 0 160.37 188.43 26.96 o 15 4 0 12.35 20.42 30.87 o 1 5 0 412.65 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879.11 851.75 39.84 o 7 7 0 28.72 27.91 29.22 o 8 7 0 323.21 348.80 29.96 o 9 7 0 1305.63 1452.91 55.22 o 10 7 0 1284.82 1258.86 40.47 o 11 7 0 4.40 24.05 29.84 o 12 7 0 588.12 607.93 31.51 o 13 7 0 443.21 442.77 31.84 o 14 7 0 43.96 69.89 28.25 o 0 8 0 1039.61 954.02 57.70 o 1 8 0 16.79 57.94 31.54 o 2 8 0 1620.93 1713.98 44.36 o 3 8 0 94.35 68.65 29.73 o 4 8 0 171.27 144.51 35.03 o 5 8 0 186.61 164.22 29.58 o 6 8 0 521.20 477.35 39.07 o 7 8 0 3.14 -6.66 36.84 o 8 8 0 1284.35 1245.41 42.66 o 9 8 0 177.23 211.69 35.52 o 10 8 0 110.99 85.32 29.61 o 11 8 0 186.37 227.64 28.30 o 12 8 0 16.17 28.73 25.23 o 13 8 0 40.38 72.45 35.76 o 14 8 0 9.65 16.00 26.77 o 1 9 0 15.75 18.68 30.70 o 2 9 0 6193.28 6063.26 65.99 o 3 9 0 241.86 220.68 36.88 o 4 9 0 498.01 726.26 39.79 o 5 9 0 12.83 15.78 33.24 o 6 9 0 706.75 636.36 34.39 o 7 9 0 35.74 38.79 31.34 o 8 9 0 633.33 559.61 39.82 o 9 9 0 512.16 524.77 36.53 o 10 9 0 247.02 244.66 31.11 o 11 9 0 0.94 8.45 25.57 o 12 9 0 522.77 522.06 41.07 o 13 9 0 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40.58 27.95 o 7 12 0 251.14 230.66 34.54 o 8 12 0 0.07 9.91 27.79 o 9 12 0 76.31 87.65 32.33 o 10 12 0 0.56 17.13 27.82 o 11 12 0 87.50 91.36 27.84 o 12 12 0 2.20 -8.71 31.21 o 1 13 0 363.20 412.09 42.03 o 2 13 0 881.74 1000.65 45.31 o 3 13 0 100.63 130.92 60.40 o 4 13 0 1.38 -11.69 54.51 o 5 13 0 802.51 842.39 58.83 o 6 13 0 258.53 231.72 62.93 o 7 13 0 24.85 19.08 27.94 o 8 13 0 14.03 14.37 33.42 o 9 13 0 60.22 97.89 29.27 o 10 13 0 157.01 108.84 34.73 o 11 13 0 16.16 24.55 30.66 o 12 13 0 123.40 114.50 34.10 o 0 14 0 717.89 833.60 87.86 o 1 14 0 185.66 200.66 53.83 o 2 14 0 411.86 356.37 62.34 o 3 14 0 377.90 338.73 57.15 o 4 14 0 102.75 93.66 53.39 o 5 14 0 18.58 41.54 36.20 o 6 14 0 74.14 76.78 36.25 o 7 14 0 5.15 29.34 31.45 o 8 14 0 21.21 2.25 37.23 o 9 14 0 12.92 16.65 35.25 o 10 14 0 29.99 7.89 31.84 o 11 14 0 4.78 -1.52 32.15 o 1 15 0 716.03 757.86 63.24 o 2 15 0 583.14 618.52 65.84 o 3 15 0 20.24 -9.86 53.13 o 4 15 0 71.96 113.38 52.57 o 5 15 0 21.26 45.25 53.18 o 6 15 0 1.63 26.54 46.27 o 7 15 0 24.39 10.88 33.96 o 8 15 0 19.68 32.08 48.51 o 9 15 0 35.72 8.89 30.94 o 10 15 0 0.70 -23.41 36.10 o 0 16 0 325.42 296.88 73.42 o 1 16 0 61.64 20.53 59.98 o 2 16 0 60.19 78.45 57.40 o 3 16 0 42.70 42.15 56.54 o 4 16 0 67.69 56.49 53.59 o 5 16 0 16.63 10.68 46.78 o 6 16 0 1.71 -3.66 47.79 o 7 16 0 5.70 20.19 34.17 o 8 16 0 3.02 5.54 36.10 o 9 16 0 0.09 69.86 42.96 o 1 17 0 29.81 72.96 74.18 o 2 17 0 313.73 341.37 73.47 o 3 17 0 115.14 117.55 60.66 o 4 17 0 52.33 74.74 55.06 o 5 17 0 62.13 99.71 48.40 o 6 17 0 5.47 -22.02 43.07 o 7 17 0 29.69 91.22 47.29 o 8 17 0 28.52 -26.54 35.13 o 0 18 0 8.71 37.52 98.64 o 1 18 0 63.74 112.01 74.79 o 2 18 0 0.56 -5.24 67.78 o 3 18 0 21.42 -9.20 70.32 o 4 18 0 34.92 14.95 56.28 o 5 18 0 49.14 67.06 54.76 o 6 18 0 4.98 -11.34 52.42 o 7 18 0 1.24 29.39 55.01 o 1 19 0 213.92 260.27 89.59 o 2 19 0 148.32 170.58 70.42 o 3 19 0 0.04 32.85 60.25 o 4 19 0 13.33 24.66 61.78 o 5 19 0 18.33 25.63 56.74 o 1 20 0 45.23 23.47 70.02 o 2 20 0 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