#------------------------------------------------------------------------------ #$Date: 2022-04-27 04:54:03 +0300 (Wed, 27 Apr 2022) $ #$Revision: 274714 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244079.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_2244079 _cell_angle_alpha 90.000 _cell_angle_beta 92.561 _cell_angle_gamma 90.000 _cell_length_a 15.8080 _cell_length_b 7.5198 _cell_length_c 31.0200 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file ex2056Vsup6.hkl _cod_data_source_block V _shelx_title ' TK7 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.43 _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 2 0 0 1018.37 762.16 50.30 o 3 0 0 8475.08 7497.18 45.96 o 4 0 0 340.61 373.24 15.21 o 5 0 0 21267.88 20337.74 107.29 o 6 0 0 4389.18 4530.52 50.80 o 7 0 0 52.92 46.79 13.25 o 8 0 0 73.33 87.28 12.35 o 9 0 0 960.15 1070.73 33.54 o 10 0 0 7485.54 7720.67 155.08 o 11 0 0 145.91 145.21 22.61 o 12 0 0 73.63 58.15 48.80 o 13 0 0 378.57 394.64 73.59 o 14 0 0 232.58 179.05 67.25 o 15 0 0 97.81 92.62 64.86 o 16 0 0 359.30 302.14 80.62 o 17 0 0 0.25 -33.70 73.99 o 18 0 0 10.75 131.32 89.24 o 19 0 0 109.13 134.46 87.13 o 1 1 0 3311.45 3131.67 37.51 o 2 1 0 5793.14 6309.03 83.81 o 3 1 0 4520.24 4623.87 51.50 o 4 1 0 389.86 455.47 18.80 o 5 1 0 1335.69 1132.21 32.45 o 6 1 0 193.74 180.96 9.83 o 7 1 0 826.11 856.09 19.40 o 8 1 0 461.12 390.05 15.81 o 9 1 0 711.16 688.06 19.70 o 10 1 0 248.98 229.67 19.52 o 11 1 0 0.13 -16.37 24.68 o 12 1 0 528.80 485.91 48.70 o 13 1 0 66.65 96.16 41.32 o 14 1 0 747.45 825.48 62.68 o 15 1 0 592.71 644.23 161.17 o 16 1 0 12.69 100.57 58.58 o 17 1 0 52.84 45.18 53.97 o 18 1 0 7.79 14.37 57.37 o 0 2 0 181840.48 161076.42 2087.74 o 1 2 0 16177.52 17014.27 92.72 o 2 2 0 440.63 550.23 19.51 o 3 2 0 296.93 282.59 15.73 o 4 2 0 459.72 456.09 28.42 o 5 2 0 7134.55 6981.29 159.18 o 6 2 0 294.68 292.07 23.15 o 7 2 0 2415.95 2494.56 60.31 o 8 2 0 13.46 -17.67 19.35 o 9 2 0 1.13 -7.28 17.14 o 10 2 0 642.14 609.23 32.58 o 11 2 0 3.71 34.88 42.35 o 12 2 0 149.57 111.53 48.88 o 13 2 0 384.08 392.86 49.42 o 14 2 0 566.49 542.05 56.95 o 15 2 0 0.19 -27.50 89.89 o 16 2 0 69.25 63.77 51.07 o 17 2 0 53.22 -0.82 55.93 o 18 2 0 22.93 47.36 55.46 o 1 3 0 1043.26 936.07 28.92 o 2 3 0 2101.65 2174.37 41.92 o 3 3 0 2331.27 2200.48 63.89 o 4 3 0 35.49 33.94 12.95 o 5 3 0 422.82 426.97 18.51 o 6 3 0 3510.28 3541.76 46.14 o 7 3 0 272.25 266.20 25.23 o 8 3 0 964.45 941.68 41.64 o 9 3 0 137.26 160.78 25.06 o 10 3 0 24.55 91.55 33.86 o 11 3 0 27.72 2.87 42.78 o 12 3 0 84.80 35.08 45.56 o 13 3 0 308.70 202.91 72.64 o 14 3 0 37.95 -14.00 58.06 o 15 3 0 111.03 -2.84 61.23 o 16 3 0 10.87 30.34 54.58 o 17 3 0 138.33 64.26 103.11 o 0 4 0 346.15 301.54 27.29 o 1 4 0 324.33 274.14 19.27 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13.79 36.96 54.03 o 7 6 0 70.75 107.97 59.35 o 8 6 0 38.78 106.76 67.20 o 9 6 0 5.19 -4.40 65.44 o 10 6 0 4.16 -3.65 64.02 o 11 6 0 0.12 21.46 73.77 o 12 6 0 31.88 119.91 81.55 o 13 6 0 2.71 258.90 92.96 o 14 6 0 11.81 68.06 96.44 o 1 7 0 0.04 32.57 55.06 o 2 7 0 82.33 75.05 40.52 o 3 7 0 11.80 87.62 40.97 o 4 7 0 32.98 -0.48 74.88 o 5 7 0 54.25 64.46 60.56 o 6 7 0 142.49 152.89 67.69 o 7 7 0 14.08 4.39 79.89 o 8 7 0 27.17 42.14 68.99 o 9 7 0 48.95 100.99 83.21 o 10 7 0 1.53 29.19 82.45 o 11 7 0 7.62 23.73 82.24 o 12 7 0 0.03 -112.03 112.03 o 0 8 0 13.29 -58.68 79.56 o 1 8 0 52.27 65.60 51.54 o 2 8 0 17.13 102.11 50.57 o 3 8 0 3.82 58.48 56.47 o 4 8 0 10.89 62.66 49.27 o 5 8 0 7.94 -37.50 80.01 o 6 8 0 8.20 -97.71 97.71 o 7 8 0 8.04 -13.63 83.53 o 8 8 0 5.87 99.72 92.48 o 1 9 0 18.32 -0.15 84.78 o 2 9 0 23.94 61.49 186.31 o -18 1 1 0.26 -52.67 59.14 o -17 1 1 55.49 68.17 50.13 o -16 1 1 171.65 232.69 48.72 o -15 1 1 93.06 125.54 42.93 o -14 1 1 673.87 593.77 53.55 o -13 1 1 392.18 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45.82 o -14 2 1 460.62 397.86 34.17 o -13 2 1 219.18 153.99 40.53 o -12 2 1 340.19 317.29 56.74 o -11 2 1 1.99 17.05 30.13 o -10 2 1 247.30 272.96 38.22 o -9 2 1 2.67 -26.01 27.93 o -8 2 1 1245.87 1345.17 33.85 o -7 2 1 3933.29 4286.81 77.36 o -6 2 1 279.45 258.54 22.48 o -5 2 1 2407.36 2325.02 49.46 o -4 2 1 778.51 775.75 27.39 o -3 2 1 5565.85 5962.40 76.39 o -2 2 1 8998.39 8633.37 67.11 o -1 2 1 14475.38 13960.37 126.35 o 0 2 1 35128.57 33627.93 225.25 o 1 2 1 4885.04 5231.55 45.22 o 2 2 1 4595.32 4715.20 51.49 o 3 2 1 335.99 329.06 17.68 o 4 2 1 1038.32 1040.62 47.72 o 5 2 1 9.81 42.65 39.89 o 6 2 1 189.67 193.20 20.17 o 7 2 1 848.55 877.54 55.15 o 8 2 1 28.11 31.96 19.30 o 9 2 1 10.03 -5.26 22.31 o 10 2 1 155.15 184.73 29.21 o 11 2 1 20.45 72.91 41.69 o 12 2 1 443.07 510.79 64.98 o 13 2 1 62.53 97.09 40.58 o 14 2 1 0.19 -42.16 42.16 o 15 2 1 8.86 -8.19 46.54 o 16 2 1 66.78 49.56 48.09 o 17 2 1 0.07 -42.98 50.78 o 18 2 1 10.54 108.71 59.05 o -17 3 1 83.51 61.47 89.22 o -16 3 1 109.89 115.44 55.42 o -15 3 1 7.39 -7.50 82.25 o -14 3 1 0.02 -12.19 59.23 o -13 3 1 84.86 50.04 59.38 o -12 3 1 16.87 14.73 46.60 o -11 3 1 3.92 63.93 29.47 o -10 3 1 84.72 60.99 27.03 o -9 3 1 118.21 122.97 23.96 o -8 3 1 37.46 44.46 45.40 o -7 3 1 396.13 378.58 58.16 o -6 3 1 838.84 908.21 31.66 o -5 3 1 4274.47 4352.54 67.68 o -4 3 1 2578.07 2482.23 38.16 o -3 3 1 21.62 25.73 8.39 o -2 3 1 139.14 150.66 13.22 o -1 3 1 42.53 55.25 20.09 o 0 3 1 577.27 570.97 15.91 o 1 3 1 2822.95 2818.70 60.21 o 2 3 1 59.88 68.09 13.69 o 3 3 1 121.29 120.50 15.97 o 4 3 1 3428.45 3284.80 60.77 o 5 3 1 1256.11 1157.64 119.50 o 6 3 1 64.14 58.16 29.91 o 7 3 1 159.25 149.31 21.55 o 8 3 1 336.12 263.63 47.90 o 9 3 1 125.80 181.84 44.64 o 10 3 1 3.82 1.78 39.10 o 11 3 1 44.46 -30.04 45.74 o 12 3 1 87.61 60.23 50.10 o 13 3 1 13.79 -13.81 56.13 o 14 3 1 1.99 19.19 63.10 o 15 3 1 13.50 23.65 51.05 o 16 3 1 64.42 80.97 51.12 o 17 3 1 27.10 122.81 91.98 o -17 4 1 7.46 106.64 76.30 o -16 4 1 33.75 153.06 94.24 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114.87 o 4 7 1 11.23 27.50 58.52 o 5 7 1 2.89 19.52 70.44 o 6 7 1 60.93 52.89 73.73 o 7 7 1 76.80 77.11 68.83 o 8 7 1 1.58 -20.21 83.62 o 9 7 1 89.90 167.94 85.49 o 10 7 1 7.54 145.84 95.71 o 11 7 1 1.82 167.43 94.40 o 12 7 1 1.88 -96.17 96.17 o -8 8 1 5.96 182.52 102.58 o -7 8 1 7.82 35.56 101.65 o -6 8 1 1.00 -17.93 76.53 o -5 8 1 27.10 -72.43 94.00 o -4 8 1 22.81 111.11 80.76 o -3 8 1 8.32 103.66 52.47 o -2 8 1 0.15 -18.99 56.96 o -1 8 1 0.21 -31.58 55.18 o 0 8 1 25.49 25.86 48.28 o 1 8 1 64.18 -56.23 56.23 o 2 8 1 0.55 127.15 67.29 o 3 8 1 0.02 -1.89 54.36 o 4 8 1 10.63 7.69 57.00 o 5 8 1 8.62 7.66 88.95 o 6 8 1 3.16 -25.51 79.53 o 7 8 1 0.13 37.73 97.02 o 8 8 1 9.33 80.59 104.88 o -2 9 1 6.25 -39.99 93.41 o -1 9 1 1.97 -14.15 59.58 o 0 9 1 0.60 -63.99 70.31 o 1 9 1 20.75 53.09 80.41 o 2 9 1 18.78 25.37 64.19 o -19 0 2 7.54 -21.70 82.53 o -18 0 2 29.93 57.42 89.78 o -17 0 2 22.34 92.06 64.73 o -16 0 2 8.65 61.19 72.59 o -15 0 2 1287.77 1319.34 104.32 o -14 0 2 1944.86 2040.45 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