#------------------------------------------------------------------------------ #$Date: 2022-01-01 06:52:08 +0200 (Sat, 01 Jan 2022) $ #$Revision: 271670 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243965.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_2243965 _cell_angle_alpha 102.501 _cell_angle_beta 96.764 _cell_angle_gamma 91.415 _cell_length_a 5.4384 _cell_length_b 8.8298 _cell_length_c 10.0744 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7842 _cod_data_source_file yk2161Isup2.hkl _cod_data_source_block I _shelx_title ' 21tei016r_auto_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 101.63 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 0 0 243.20 216.82 4.36 o 2 0 0 75.42 76.58 1.37 o 3 0 0 8.12 10.15 0.30 o 4 0 0 1.82 1.06 0.10 o 5 0 0 101.40 108.29 1.49 o 6 0 0 12.74 11.69 0.45 o -6 1 0 3.83 4.04 0.25 o -5 1 0 71.01 73.60 1.36 o -4 1 0 65.77 67.17 0.75 o -3 1 0 593.60 616.42 13.36 o -2 1 0 19.75 21.93 0.71 o -1 1 0 19.16 18.83 0.82 o 0 1 0 575.75 606.62 10.94 o 1 1 0 42.51 34.75 1.20 o 2 1 0 671.01 696.16 10.15 o 3 1 0 137.22 153.53 1.97 o 4 1 0 236.75 257.85 2.51 o 5 1 0 1.03 1.22 0.13 o 6 1 0 0.92 0.52 0.12 o -6 2 0 20.65 24.35 1.18 o -5 2 0 48.67 48.03 0.87 o -4 2 0 40.05 38.02 0.57 o -3 2 0 39.64 30.96 0.88 o -2 2 0 118.02 109.04 3.60 o -1 2 0 4.68 8.31 0.27 o 0 2 0 1820.78 1977.99 59.54 o 1 2 0 0.44 0.22 0.19 o 2 2 0 84.11 82.65 1.92 o 3 2 0 532.07 531.80 7.41 o 4 2 0 105.46 114.25 2.10 o 5 2 0 194.48 191.92 3.13 o 6 2 0 16.11 15.41 0.75 o -6 3 0 7.23 8.65 0.86 o -5 3 0 15.87 14.44 0.32 o -4 3 0 50.18 49.23 0.84 o -3 3 0 155.61 151.83 3.07 o -2 3 0 297.60 303.46 4.73 o -1 3 0 517.04 584.24 12.94 o 0 3 0 24.80 31.96 1.32 o 1 3 0 3.58 2.09 0.27 o 2 3 0 116.41 121.65 1.74 o 3 3 0 0.42 1.41 0.14 o 4 3 0 193.51 181.57 2.80 o 5 3 0 24.38 21.80 0.69 o 6 3 0 0.69 0.56 0.09 o -6 4 0 6.78 8.41 0.48 o -5 4 0 2.93 3.04 0.16 o -4 4 0 6.44 6.40 0.22 o -3 4 0 54.32 56.88 1.06 o -2 4 0 503.88 548.87 13.35 o -1 4 0 422.04 481.41 9.28 o 0 4 0 69.15 72.50 1.83 o 1 4 0 121.10 146.96 3.98 o 2 4 0 482.31 468.42 7.50 o 3 4 0 209.77 193.27 3.07 o 4 4 0 153.19 148.12 2.53 o 5 4 0 20.69 20.43 0.72 o 6 4 0 11.97 8.78 0.39 o -6 5 0 37.38 47.89 1.33 o -5 5 0 121.93 130.51 4.68 o -4 5 0 8.25 8.60 0.42 o -3 5 0 39.54 43.52 0.74 o -2 5 0 0.03 0.19 0.10 o -1 5 0 2.08 2.06 0.20 o 0 5 0 1768.35 1847.84 45.31 o 1 5 0 7.61 8.43 1.01 o 2 5 0 12.08 11.62 0.30 o 3 5 0 83.67 86.65 1.50 o 4 5 0 73.03 73.39 1.43 o 5 5 0 4.11 4.86 0.43 o -5 6 0 63.54 75.08 2.92 o -4 6 0 225.48 229.17 9.31 o -3 6 0 14.42 13.30 0.48 o -2 6 0 16.94 21.16 0.50 o -1 6 0 39.37 36.10 0.71 o 0 6 0 74.28 78.11 1.92 o 1 6 0 78.08 92.58 1.45 o 2 6 0 320.42 311.65 5.89 o 3 6 0 310.03 309.36 3.05 o 4 6 0 50.74 52.17 3.81 o 5 6 0 84.47 96.12 3.89 o -5 7 0 1.05 0.85 0.06 o -4 7 0 0.19 0.18 0.11 o -3 7 0 185.86 189.41 2.81 o -2 7 0 76.95 80.31 1.71 o -1 7 0 9.20 10.38 0.46 o 0 7 0 280.38 303.45 6.66 o 1 7 0 51.70 53.81 0.89 o 2 7 0 23.69 26.18 0.47 o 3 7 0 44.31 51.33 1.18 o 4 7 0 21.00 22.79 0.71 o 5 7 0 80.23 82.06 2.18 o -4 8 0 78.97 74.13 1.83 o -3 8 0 63.46 65.06 1.26 o -2 8 0 3.74 3.13 0.22 o -1 8 0 18.21 18.49 0.62 o 0 8 0 0.06 0.20 0.08 o 1 8 0 118.47 125.59 3.87 o 2 8 0 68.46 79.70 2.54 o 3 8 0 34.80 45.10 1.22 o 4 8 0 27.91 25.05 0.93 o -4 9 0 2.16 1.57 0.09 o -3 9 0 0.05 0.05 0.05 o -2 9 0 8.84 7.67 0.30 o -1 9 0 8.70 9.57 0.34 o 0 9 0 11.07 10.27 0.41 o 1 9 0 170.01 176.57 3.22 o 2 9 0 59.55 66.78 2.19 o -3 10 0 7.17 4.93 0.29 o -2 10 0 0.57 0.56 0.32 o -1 10 0 0.24 0.24 0.07 o 0 10 0 11.93 12.09 0.39 o 1 10 0 2.08 2.08 0.27 o 0 -11 1 25.80 23.57 0.79 o 1 -11 1 14.92 13.15 0.36 o -1 -10 1 12.30 11.05 0.66 o 0 -10 1 17.02 19.77 1.02 o 1 -10 1 11.16 12.83 0.44 o 2 -10 1 14.08 14.15 0.82 o 3 -10 1 0.51 0.14 0.05 o -2 -9 1 35.85 38.57 1.09 o -1 -9 1 37.10 45.11 1.91 o 0 -9 1 178.53 208.81 8.03 o 1 -9 1 145.76 162.75 5.75 o 2 -9 1 43.84 43.13 1.43 o 3 -9 1 0.51 0.55 0.08 o 4 -9 1 11.92 10.05 0.32 o -4 -8 1 56.64 69.28 2.26 o -3 -8 1 2.16 2.29 0.26 o -2 -8 1 409.09 455.94 10.83 o -1 -8 1 21.62 24.00 0.55 o 0 -8 1 0.21 0.08 0.06 o 1 -8 1 2.49 2.00 0.16 o 2 -8 1 182.10 183.34 2.55 o 3 -8 1 43.44 41.76 1.15 o 4 -8 1 46.86 41.07 0.74 o 5 -8 1 56.79 40.85 1.19 o -5 -7 1 30.29 37.58 1.18 o -4 -7 1 12.61 16.88 0.84 o -3 -7 1 80.10 80.46 2.98 o -2 -7 1 36.23 35.42 0.67 o -1 -7 1 131.15 140.44 1.88 o 0 -7 1 91.59 104.04 2.43 o 1 -7 1 255.05 287.61 5.39 o 2 -7 1 0.94 0.86 0.13 o 3 -7 1 40.86 38.05 1.01 o 4 -7 1 7.93 7.57 0.24 o 5 -7 1 3.48 3.37 0.13 o -5 -6 1 0.40 0.31 0.11 o -4 -6 1 12.88 14.14 0.71 o -3 -6 1 507.71 487.31 9.73 o -2 -6 1 19.08 17.33 0.40 o -1 -6 1 77.75 74.67 1.33 o 0 -6 1 485.92 505.17 7.14 o 1 -6 1 56.08 63.45 1.73 o 2 -6 1 25.38 22.16 0.55 o 3 -6 1 33.34 32.77 0.60 o 4 -6 1 5.53 5.82 0.25 o 5 -6 1 8.67 9.26 0.43 o -6 -5 1 4.33 3.51 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1 0.28 0.19 0.08 o -6 -2 1 72.69 65.99 1.35 o -5 -2 1 14.78 16.36 0.48 o -4 -2 1 65.46 64.27 0.76 o -3 -2 1 426.67 430.36 9.57 o -2 -2 1 1282.98 1275.63 14.52 o -1 -2 1 923.15 874.20 27.36 o 0 -2 1 2951.57 3280.56 72.55 o 1 -2 1 10328.00 11034.14 156.28 o 2 -2 1 162.34 161.89 4.53 o 3 -2 1 300.35 267.95 3.98 o 4 -2 1 2.27 2.89 0.13 o 5 -2 1 5.58 6.13 0.25 o 6 -2 1 0.95 1.08 0.14 o -6 -1 1 7.28 7.36 0.34 o -5 -1 1 12.63 14.76 0.44 o -4 -1 1 0.01 0.37 0.06 o -3 -1 1 302.18 330.27 4.17 o -2 -1 1 81.46 100.17 1.46 o -1 -1 1 1507.83 1460.47 22.93 o 0 -1 1 1437.36 1421.79 35.99 o 1 -1 1 114.00 103.28 2.27 o 2 -1 1 1225.17 1218.67 17.08 o 3 -1 1 198.59 186.58 2.25 o 4 -1 1 331.52 352.34 4.30 o 5 -1 1 109.22 117.51 2.83 o 6 -1 1 1.92 2.06 0.14 o -6 0 1 6.51 6.48 0.49 o -5 0 1 180.88 180.24 2.78 o -4 0 1 10.23 8.06 0.24 o -3 0 1 16.66 21.96 0.38 o -2 0 1 629.56 597.55 6.34 o -1 0 1 32.09 30.75 0.75 o 0 0 1 496.75 451.72 7.67 o 1 0 1 5566.00 5562.83 65.46 o 2 0 1 455.85 403.78 5.06 o 3 0 1 45.41 49.06 1.19 o 4 0 1 122.83 119.25 1.85 o 5 0 1 6.24 6.60 0.25 o 6 0 1 116.58 126.19 2.80 o -6 1 1 64.90 83.05 3.59 o -5 1 1 149.16 151.01 2.54 o -4 1 1 2.17 1.80 0.11 o -3 1 1 47.92 52.33 0.99 o -2 1 1 0.65 1.27 0.12 o -1 1 1 265.98 248.25 9.66 o 0 1 1 200.38 203.93 7.10 o 1 1 1 4.14 2.75 0.15 o 2 1 1 82.31 82.54 2.25 o 3 1 1 227.25 238.02 5.63 o 4 1 1 103.52 112.90 1.92 o 5 1 1 465.75 483.89 5.78 o 6 1 1 22.58 23.23 0.63 o -6 2 1 5.36 6.07 0.25 o -5 2 1 1.75 1.66 0.10 o -4 2 1 27.31 31.01 0.46 o -3 2 1 310.01 305.47 7.26 o -2 2 1 42.48 43.06 0.91 o -1 2 1 12.61 17.94 0.56 o 0 2 1 1432.56 1453.64 36.27 o 1 2 1 713.49 716.89 9.84 o 2 2 1 245.34 259.68 4.36 o 3 2 1 158.41 159.52 2.13 o 4 2 1 92.50 102.44 1.87 o 5 2 1 98.47 96.25 1.88 o 6 2 1 2.04 1.99 0.21 o -6 3 1 69.03 89.63 2.81 o -5 3 1 14.59 13.89 0.34 o -4 3 1 12.30 10.76 0.29 o -3 3 1 292.35 298.39 4.89 o -2 3 1 576.14 588.81 8.28 o -1 3 1 6.10 5.09 0.23 o 0 3 1 16.30 21.47 0.72 o 1 3 1 16.74 25.39 0.86 o 2 3 1 167.70 169.45 1.95 o 3 3 1 71.12 72.07 1.17 o 4 3 1 51.21 53.04 0.86 o 5 3 1 100.92 95.48 1.98 o 6 3 1 0.78 0.49 0.23 o -6 4 1 125.54 130.77 2.78 o -5 4 1 5.32 5.26 0.21 o -4 4 1 4.26 4.68 0.19 o -3 4 1 506.95 534.26 6.38 o -2 4 1 0.13 0.06 0.06 o -1 4 1 245.26 244.13 2.95 o 0 4 1 162.72 189.29 2.95 o 1 4 1 142.13 149.33 15.63 o 2 4 1 27.87 19.91 0.78 o 3 4 1 299.50 290.84 3.46 o 4 4 1 588.01 553.17 10.03 o 5 4 1 4.10 3.56 0.22 o 6 4 1 14.03 14.85 0.63 o -6 5 1 21.73 22.03 0.63 o -5 5 1 0.51 0.78 0.10 o -4 5 1 6.53 7.13 0.28 o -3 5 1 11.64 11.75 0.36 o -2 5 1 10.54 10.86 0.39 o -1 5 1 6.29 5.93 0.35 o 0 5 1 18.38 31.92 1.05 o 1 5 1 567.27 620.08 30.68 o 2 5 1 237.41 248.10 3.21 o 3 5 1 16.76 18.75 0.45 o 4 5 1 92.88 100.64 5.08 o 5 5 1 5.56 6.88 0.29 o -5 6 1 4.16 4.20 0.20 o -4 6 1 50.75 56.77 1.62 o -3 6 1 321.37 329.31 5.91 o -2 6 1 18.61 16.96 0.60 o -1 6 1 598.29 641.73 6.08 o 0 6 1 26.67 28.60 0.74 o 1 6 1 45.60 43.56 1.10 o 2 6 1 71.70 69.25 0.89 o 3 6 1 269.98 294.98 6.91 o 4 6 1 4.62 4.38 0.27 o 5 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50.31 57.88 2.04 o 1 -9 2 36.07 45.80 2.25 o 2 -9 2 44.94 48.58 1.72 o 3 -9 2 12.36 11.18 0.57 o 4 -9 2 8.23 7.44 0.29 o -4 -8 2 4.69 6.73 0.54 o -3 -8 2 44.87 46.13 1.40 o -2 -8 2 191.47 200.87 4.22 o -1 -8 2 178.17 182.01 4.25 o 0 -8 2 14.30 14.90 0.35 o 1 -8 2 0.49 0.23 0.07 o 2 -8 2 1.04 0.85 0.12 o 3 -8 2 54.42 56.54 1.05 o 4 -8 2 18.52 18.42 0.58 o -5 -7 2 2.18 2.40 0.17 o -4 -7 2 3.42 2.93 0.22 o -3 -7 2 216.06 206.46 7.42 o -2 -7 2 299.39 300.98 11.75 o -1 -7 2 13.54 13.21 0.50 o 0 -7 2 20.52 25.49 0.73 o 1 -7 2 46.38 49.05 0.73 o 2 -7 2 16.36 14.54 0.36 o 3 -7 2 1.20 1.01 0.10 o 4 -7 2 0.82 0.90 0.09 o 5 -7 2 24.62 26.75 0.64 o -5 -6 2 46.91 52.77 2.46 o -4 -6 2 1.83 1.61 0.21 o -3 -6 2 32.69 31.99 1.04 o -2 -6 2 340.39 350.84 7.61 o -1 -6 2 6.57 6.70 0.21 o 0 -6 2 34.50 40.73 1.03 o 1 -6 2 5.84 4.74 0.21 o 2 -6 2 187.86 198.63 2.03 o 3 -6 2 6.54 6.81 0.23 o 4 -6 2 58.40 60.54 0.91 o 5 -6 2 1.72 1.84 0.12 o -6 -5 2 0.98 1.06 0.14 o -5 -5 2 151.99 150.97 3.71 o -4 -5 2 0.27 0.15 0.08 o -3 -5 2 503.74 451.80 8.79 o -2 -5 2 9.15 6.72 0.27 o -1 -5 2 3.37 4.02 0.53 o 0 -5 2 151.60 150.76 5.35 o 1 -5 2 428.45 484.01 8.96 o 2 -5 2 70.45 76.57 1.13 o 3 -5 2 13.05 13.82 0.41 o 4 -5 2 34.14 31.56 0.58 o 5 -5 2 110.08 121.32 3.18 o 6 -5 2 6.04 5.39 0.19 o -6 -4 2 3.07 1.77 0.13 o -5 -4 2 4.40 3.02 0.34 o -4 -4 2 77.52 77.93 1.61 o -3 -4 2 27.98 30.48 0.71 o -2 -4 2 1.15 1.21 0.35 o -1 -4 2 0.06 0.09 0.12 o 0 -4 2 485.39 506.63 17.21 o 1 -4 2 525.34 586.24 11.01 o 2 -4 2 702.86 751.87 14.39 o 3 -4 2 20.03 17.85 0.43 o 4 -4 2 13.42 14.26 0.45 o 5 -4 2 56.25 58.71 1.29 o 6 -4 2 0.13 0.11 0.06 o -6 -3 2 22.32 21.61 0.67 o -5 -3 2 13.31 11.32 0.58 o -4 -3 2 1.46 0.82 0.10 o -3 -3 2 431.38 479.88 7.94 o -2 -3 2 72.02 91.47 1.21 o -1 -3 2 629.09 704.55 9.12 o 0 -3 2 1854.85 2035.30 35.92 o 1 -3 2 2.88 2.71 0.20 o 2 -3 2 3.85 4.17 0.16 o 3 -3 2 385.35 395.73 4.02 o 4 -3 2 110.67 115.97 1.79 o 5 -3 2 34.55 37.89 0.91 o 6 -3 2 6.69 5.44 0.55 o -6 -2 2 5.87 3.83 0.22 o -5 -2 2 5.71 3.77 0.29 o -4 -2 2 5.99 6.84 0.26 o -3 -2 2 0.02 0.10 0.07 o -2 -2 2 853.62 839.89 9.34 o -1 -2 2 274.11 257.04 7.54 o 0 -2 2 8.83 10.37 0.56 o 1 -2 2 9754.27 9030.54 223.19 o 2 -2 2 7.10 13.87 0.34 o 3 -2 2 223.55 234.02 2.91 o 4 -2 2 9.08 10.14 0.24 o 5 -2 2 47.36 51.48 0.98 o 6 -2 2 18.70 19.41 0.76 o -6 -1 2 74.59 72.80 1.66 o -5 -1 2 15.01 13.92 0.30 o -4 -1 2 0.06 0.31 0.06 o -3 -1 2 277.79 312.03 4.03 o -2 -1 2 1197.78 1184.20 27.41 o -1 -1 2 51.86 57.92 1.73 o 0 -1 2 761.19 678.86 12.27 o 1 -1 2 404.70 373.83 4.22 o 2 -1 2 687.02 692.57 10.98 o 3 -1 2 14.64 13.21 0.33 o 4 -1 2 0.62 0.42 0.07 o 5 -1 2 4.01 4.89 0.26 o 6 -1 2 95.58 98.03 2.64 o -6 0 2 86.50 90.40 4.20 o -5 0 2 67.44 66.41 0.92 o -4 0 2 125.43 121.51 1.12 o -3 0 2 565.58 571.73 4.70 o -2 0 2 48.67 45.44 0.88 o -1 0 2 1501.68 1398.02 24.64 o 0 0 2 12.09 9.97 0.49 o 1 0 2 428.85 387.34 15.82 o 2 0 2 34.16 30.03 1.54 o 3 0 2 0.00 0.16 0.08 o 4 0 2 203.67 206.72 3.21 o 5 0 2 220.20 240.26 4.23 o 6 0 2 0.18 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