#------------------------------------------------------------------------------ #$Date: 2016-09-30 04:25:12 +0300 (Fri, 30 Sep 2016) $ #$Revision: 186843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107989.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_2107989 _cell_angle_alpha 90.000 _cell_angle_beta 107.106 _cell_angle_gamma 90.000 _cell_length_a 13.5052 _cell_length_b 16.3820 _cell_length_c 18.9409 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file eb5051tdst_py_210sup13.hkl _cod_data_source_block tdst_py_210 _shelx_title TDST_Py_210K _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.56 _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 15206.55 15270.74 155.25 o 4 0 0 3801.66 4194.73 92.81 o 5 0 0 1579.52 1588.61 70.32 o 6 0 0 628.40 640.35 46.56 o 7 0 0 29.31 33.92 55.03 o 8 0 0 325.80 264.04 56.78 o 9 0 0 369.23 309.59 44.61 o 10 0 0 4066.93 3501.15 72.23 o 11 0 0 2303.54 2250.02 64.02 o 12 0 0 67.57 23.28 50.96 o 13 0 0 575.60 508.34 42.33 o 14 0 0 90.95 61.43 38.84 o 15 0 0 49.55 107.68 52.01 o 2 1 0 190.15 -9.22 23.33 o 3 1 0 6775.16 6100.34 103.44 o 4 1 0 115.57 72.35 40.34 o 5 1 0 70.19 34.15 41.01 o 6 1 0 129.82 155.31 42.54 o 7 1 0 355.68 364.84 38.82 o 8 1 0 0.01 -39.97 55.37 o 9 1 0 456.10 395.83 41.64 o 10 1 0 802.38 762.20 38.67 o 11 1 0 42.58 90.98 40.34 o 12 1 0 348.72 302.58 38.89 o 13 1 0 214.19 126.78 31.30 o 14 1 0 31.92 41.77 39.23 o 15 1 0 5.54 -24.02 36.11 o 2 2 0 13154.44 11164.95 1286.76 o 3 2 0 9804.79 9481.82 267.87 o 4 2 0 8451.90 8151.62 97.15 o 5 2 0 3709.42 3782.77 152.97 o 6 2 0 422.25 437.60 35.35 o 7 2 0 326.63 269.60 38.62 o 8 2 0 918.15 935.20 37.29 o 9 2 0 266.33 309.08 41.56 o 10 2 0 3119.81 3034.45 70.53 o 11 2 0 807.54 763.52 58.71 o 12 2 0 9.66 51.41 37.49 o 13 2 0 36.63 -20.12 41.59 o 14 2 0 86.05 97.53 34.09 o 15 2 0 1.93 48.84 38.12 o 1 3 0 983.83 780.61 292.44 o 2 3 0 1431.23 1553.58 57.96 o 3 3 0 2593.09 2711.07 76.65 o 4 3 0 4473.44 4463.04 113.37 o 5 3 0 1918.78 1705.54 67.25 o 6 3 0 1090.58 1157.91 44.26 o 7 3 0 994.70 957.39 35.64 o 8 3 0 1772.50 1837.98 45.16 o 9 3 0 93.74 58.19 33.78 o 10 3 0 1757.68 1649.05 36.66 o 11 3 0 400.81 409.06 37.30 o 12 3 0 382.71 490.10 52.28 o 13 3 0 308.69 191.09 53.50 o 14 3 0 32.28 52.15 34.07 o 15 3 0 3.23 12.23 34.97 o 0 4 0 8699.08 8473.67 473.84 o 1 4 0 16715.13 17152.09 356.21 o 2 4 0 47.34 79.41 51.66 o 3 4 0 13671.74 13730.99 116.84 o 4 4 0 3914.83 4117.04 69.42 o 5 4 0 1677.39 1824.09 84.58 o 6 4 0 545.83 481.98 37.28 o 7 4 0 604.71 612.53 37.67 o 8 4 0 950.43 870.14 36.85 o 9 4 0 46.13 40.24 57.60 o 10 4 0 9.69 -20.09 34.27 o 11 4 0 127.16 38.74 47.97 o 12 4 0 904.32 855.79 30.88 o 13 4 0 39.84 32.09 27.38 o 14 4 0 307.52 348.31 34.48 o 15 4 0 31.39 23.73 37.04 o 1 5 0 503.68 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1279.02 1032.20 60.77 o 7 7 0 47.29 58.47 37.95 o 8 7 0 543.27 548.25 38.43 o 9 7 0 1820.65 1853.12 41.56 o 10 7 0 1759.15 1751.44 37.48 o 11 7 0 5.25 38.10 31.42 o 12 7 0 968.37 904.66 40.28 o 13 7 0 681.26 763.42 45.57 o 14 7 0 90.89 75.46 34.19 o 0 8 0 912.73 867.87 52.60 o 1 8 0 9.01 39.00 36.55 o 2 8 0 1762.69 1898.77 43.53 o 3 8 0 109.88 120.62 36.30 o 4 8 0 230.51 156.07 37.60 o 5 8 0 268.58 235.50 35.69 o 6 8 0 792.47 733.12 50.30 o 7 8 0 18.98 64.52 41.21 o 8 8 0 1921.83 1762.25 44.46 o 9 8 0 197.04 173.49 35.60 o 10 8 0 86.19 79.41 28.62 o 11 8 0 379.72 378.74 42.34 o 12 8 0 41.80 32.41 34.58 o 13 8 0 52.51 35.87 28.22 o 14 8 0 19.00 6.37 30.58 o 1 9 0 17.40 41.86 36.49 o 2 9 0 7246.09 7068.34 74.96 o 3 9 0 277.34 270.95 34.95 o 4 9 0 598.14 794.37 35.21 o 5 9 0 11.10 -3.00 32.22 o 6 9 0 679.10 629.75 42.52 o 7 9 0 83.88 102.61 32.99 o 8 9 0 817.68 744.20 39.14 o 9 9 0 618.29 530.92 47.93 o 10 9 0 333.89 322.93 35.11 o 11 9 0 2.08 48.17 47.56 o 12 9 0 948.66 946.07 33.19 o 13 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59.47 o 6 12 0 47.65 67.46 40.90 o 7 12 0 479.35 433.73 40.94 o 8 12 0 2.35 21.62 29.83 o 9 12 0 192.04 230.42 38.29 o 10 12 0 2.96 16.66 34.97 o 11 12 0 229.05 293.20 39.62 o 12 12 0 0.43 1.25 32.22 o 1 13 0 523.72 543.53 37.73 o 2 13 0 1265.19 1332.15 43.49 o 3 13 0 202.70 279.87 35.28 o 4 13 0 0.99 0.65 32.07 o 5 13 0 1379.10 1491.76 57.33 o 6 13 0 364.89 363.19 42.47 o 7 13 0 45.34 36.23 32.34 o 8 13 0 10.59 4.34 39.47 o 9 13 0 83.40 68.32 39.74 o 10 13 0 276.86 284.41 37.88 o 11 13 0 23.38 -18.53 32.43 o 12 13 0 224.19 250.48 35.00 o 0 14 0 939.13 1048.29 62.61 o 1 14 0 212.15 208.37 38.60 o 2 14 0 636.25 584.98 40.47 o 3 14 0 594.87 624.25 40.62 o 4 14 0 143.28 145.88 55.03 o 5 14 0 10.52 14.34 49.00 o 6 14 0 123.52 186.48 36.28 o 7 14 0 3.89 13.65 38.79 o 8 14 0 33.26 42.63 41.53 o 9 14 0 53.68 70.41 40.34 o 10 14 0 45.92 44.63 36.19 o 11 14 0 24.05 32.67 37.67 o 1 15 0 1246.31 1353.73 45.40 o 2 15 0 1026.76 1031.68 48.23 o 3 15 0 38.01 16.09 56.72 o 4 15 0 147.32 247.16 55.88 o 5 15 0 37.82 65.93 53.87 o 6 15 0 1.70 69.32 52.38 o 7 15 0 31.24 96.20 54.87 o 8 15 0 32.01 0.79 43.28 o 9 15 0 61.78 40.43 43.13 o 10 15 0 0.10 -9.25 35.90 o 0 16 0 410.33 339.38 78.89 o 1 16 0 54.71 27.33 55.52 o 2 16 0 81.26 58.02 51.99 o 3 16 0 48.61 66.72 61.64 o 4 16 0 106.30 147.20 58.31 o 5 16 0 30.05 77.62 57.62 o 6 16 0 4.10 52.44 58.89 o 7 16 0 9.66 -43.60 57.62 o 8 16 0 2.27 1.01 54.66 o 9 16 0 0.03 27.46 60.32 o 1 17 0 111.61 144.07 57.12 o 2 17 0 533.74 610.45 56.67 o 3 17 0 213.22 193.98 71.70 o 4 17 0 67.91 41.96 58.63 o 5 17 0 96.92 166.52 52.12 o 6 17 0 30.26 42.86 55.24 o 7 17 0 42.74 49.79 54.50 o 8 17 0 52.01 54.87 52.33 o 0 18 0 14.88 31.27 82.70 o 1 18 0 91.91 152.54 58.40 o 2 18 0 0.61 17.41 60.21 o 3 18 0 27.68 23.55 75.51 o 4 18 0 59.78 102.49 73.02 o 5 18 0 124.65 178.05 60.32 o 6 18 0 18.31 13.86 60.74 o 7 18 0 1.82 71.54 56.14 o 1 19 0 426.55 376.78 66.14 o 2 19 0 361.84 349.12 63.44 o 3 19 0 1.32 -55.45 76.72 o 4 19 0 35.71 2.38 64.82 o 5 19 0 46.09 64.87 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