#------------------------------------------------------------------------------ #$Date: 2020-11-25 07:35:56 +0200 (Wed, 25 Nov 2020) $ #$Revision: 259246 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/95/1559549.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_1559549 _cell_angle_alpha 90.000 _cell_angle_beta 98.303 _cell_angle_gamma 90.000 _cell_length_a 8.4257 _cell_length_b 9.0522 _cell_length_c 22.2374 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bt4102Isup2.hkl _cod_data_source_block I _shelx_title ' srk-nkg-200_mo_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 223.14 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 1997.56 1586.76 98.73 o 4 0 0 159.80 135.27 41.18 o 6 0 0 29.44 55.05 40.33 o 8 0 0 3.96 8.45 52.45 o 1 1 0 142.62 34.45 79.56 o 2 1 0 4656.73 4711.43 79.26 o 3 1 0 1909.37 1855.80 70.05 o 4 1 0 673.66 644.35 43.79 o 5 1 0 55.33 58.38 18.09 o 6 1 0 332.74 339.09 57.15 o 7 1 0 273.03 262.57 54.60 o 8 1 0 88.15 134.50 41.07 o 9 1 0 98.59 119.26 47.42 o 0 2 0 5222.40 4998.95 106.70 o 1 2 0 4448.62 4255.55 74.54 o 2 2 0 6614.48 6528.31 72.31 o 3 2 0 450.04 441.30 27.92 o 4 2 0 0.95 -2.75 7.23 o 5 2 0 474.38 513.70 53.10 o 6 2 0 80.22 47.27 19.16 o 7 2 0 927.85 949.51 102.23 o 8 2 0 16.40 49.23 29.56 o 9 2 0 2.69 25.40 22.46 o 1 3 0 4330.74 4522.66 73.47 o 2 3 0 10195.70 10587.17 175.74 o 3 3 0 1409.76 1533.52 62.01 o 4 3 0 81.31 94.01 14.36 o 5 3 0 73.47 82.17 16.89 o 6 3 0 255.27 184.69 29.29 o 7 3 0 321.96 267.14 104.78 o 8 3 0 34.17 46.32 22.14 o 9 3 0 66.08 46.43 43.26 o 0 4 0 206.15 226.56 33.80 o 1 4 0 393.40 366.71 22.95 o 2 4 0 234.35 356.44 25.30 o 3 4 0 784.90 851.90 83.88 o 4 4 0 48.31 26.14 21.98 o 5 4 0 132.32 125.90 16.53 o 6 4 0 35.36 24.09 12.89 o 7 4 0 31.44 15.18 27.07 o 8 4 0 0.02 33.31 31.71 o 9 4 0 62.61 106.42 70.18 o 1 5 0 833.55 884.62 48.41 o 2 5 0 159.90 162.73 17.46 o 3 5 0 0.06 3.67 8.37 o 4 5 0 96.56 86.03 31.41 o 5 5 0 24.22 24.11 25.36 o 6 5 0 0.51 61.97 52.83 o 7 5 0 120.04 171.66 78.95 o 8 5 0 292.91 335.58 111.84 o 0 6 0 99.93 91.34 24.14 o 1 6 0 1044.58 1035.89 57.79 o 2 6 0 369.46 382.73 30.31 o 3 6 0 174.41 160.93 66.10 o 4 6 0 101.09 134.12 68.29 o 5 6 0 313.20 325.56 82.16 o 6 6 0 305.37 268.49 98.25 o 7 6 0 71.53 26.16 27.70 o 8 6 0 43.95 -3.57 11.75 o 1 7 0 467.41 485.65 42.43 o 2 7 0 192.41 196.59 42.49 o 3 7 0 23.40 23.98 7.80 o 4 7 0 138.74 231.03 79.72 o 5 7 0 59.83 131.69 66.87 o 6 7 0 56.56 74.47 56.01 o 7 7 0 100.80 230.66 74.11 o 0 8 0 842.39 933.91 97.15 o 1 8 0 873.35 912.40 81.55 o 2 8 0 244.25 209.21 33.32 o 3 8 0 308.98 294.22 87.69 o 4 8 0 0.14 14.54 44.26 o 5 8 0 48.38 137.73 76.85 o 6 8 0 0.02 -0.75 38.66 o 1 9 0 3.98 -0.12 8.43 o 2 9 0 2.75 7.17 30.03 o 3 9 0 338.15 500.00 124.64 o 4 9 0 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326.95 409.22 68.88 o -6 2 1 1.17 23.67 19.16 o -5 2 1 0.14 5.13 7.34 o -4 2 1 1037.93 1043.28 58.53 o -3 2 1 179.83 171.36 19.20 o -2 2 1 1301.47 1377.76 38.43 o -1 2 1 3670.47 3611.48 50.06 o 0 2 1 4778.41 4408.09 72.06 o 1 2 1 742.07 697.31 30.05 o 2 2 1 65.91 79.43 20.32 o 3 2 1 306.84 299.89 22.04 o 4 2 1 12.49 16.50 7.40 o 5 2 1 1578.34 1679.66 83.55 o 6 2 1 82.46 54.90 16.18 o 7 2 1 19.96 7.31 22.34 o 8 2 1 390.53 428.56 76.41 o 9 2 1 169.60 273.76 62.62 o -9 3 1 198.53 234.12 99.08 o -8 3 1 303.91 368.17 66.47 o -7 3 1 41.79 72.45 58.16 o -6 3 1 15.66 6.98 9.19 o -5 3 1 385.25 442.77 40.76 o -4 3 1 677.38 616.77 43.64 o -3 3 1 645.90 681.31 35.24 o -2 3 1 3832.98 3942.92 68.50 o -1 3 1 3163.52 3107.95 65.30 o 0 3 1 33.46 41.22 9.20 o 1 3 1 513.94 463.61 20.99 o 2 3 1 2.24 1.40 3.06 o 3 3 1 44.69 11.36 15.68 o 4 3 1 521.82 560.64 33.05 o 5 3 1 143.39 126.77 21.04 o 6 3 1 71.83 46.14 17.21 o 7 3 1 895.57 938.99 97.53 o 8 3 1 748.32 859.84 101.90 o 9 3 1 110.16 129.64 90.55 o -9 4 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1 30.59 18.29 17.49 o -1 8 1 68.46 74.44 20.39 o 0 8 1 2753.89 2899.89 122.60 o 1 8 1 845.16 1082.04 95.57 o 2 8 1 408.14 452.31 47.82 o 3 8 1 1.51 -2.60 22.27 o 4 8 1 258.79 189.23 74.73 o 5 8 1 4.59 80.13 58.11 o 6 8 1 154.71 49.18 49.41 o -5 9 1 19.72 104.42 68.99 o -4 9 1 38.88 94.62 25.30 o -3 9 1 20.88 19.00 23.83 o -2 9 1 102.96 189.83 55.46 o -1 9 1 219.76 183.08 33.21 o 0 9 1 59.96 65.67 19.86 o 1 9 1 7.64 0.32 6.87 o 2 9 1 107.08 151.62 48.42 o 3 9 1 90.49 37.92 16.88 o 4 9 1 17.71 48.53 50.00 o 5 9 1 18.95 -1.82 12.65 o -3 10 1 2.34 7.26 26.67 o -2 10 1 126.86 134.70 50.06 o -1 10 1 23.12 38.94 27.56 o 0 10 1 112.77 131.90 27.57 o 1 10 1 74.51 109.99 33.84 o 2 10 1 93.46 62.59 36.31 o 3 10 1 28.51 6.68 40.23 o -8 0 2 30.23 39.97 33.37 o -6 0 2 81.78 48.12 35.00 o -4 0 2 4.43 7.25 7.93 o -2 0 2 4066.77 3904.16 110.70 o 2 0 2 1481.29 1300.67 67.97 o 4 0 2 75.41 134.54 28.07 o 6 0 2 703.36 737.36 120.20 o 8 0 2 287.11 271.85 80.13 o -9 1 2 10.20 4.39 11.27 o -8 1 2 571.99 624.05 92.78 o -7 1 2 218.85 256.40 89.40 o -6 1 2 743.87 974.44 98.92 o -5 1 2 207.05 217.75 33.09 o -4 1 2 1313.11 1264.00 70.79 o -3 1 2 447.72 510.04 33.72 o -2 1 2 12249.12 12221.98 151.79 o -1 1 2 1514.68 564.74 330.18 o 0 1 2 46.42 -0.03 1.22 o 1 1 2 3212.76 1043.95 1487.73 o 2 1 2 133.85 144.83 15.48 o 3 1 2 3484.75 3569.93 89.54 o 4 1 2 1.84 13.98 12.18 o 5 1 2 3.17 12.03 9.20 o 6 1 2 429.00 468.64 67.97 o 7 1 2 6.68 6.90 19.72 o 8 1 2 17.85 54.59 36.20 o 9 1 2 26.72 46.28 33.44 o -9 2 2 0.16 -10.67 7.12 o -8 2 2 853.12 916.20 112.04 o -7 2 2 346.40 392.95 67.01 o -6 2 2 11.92 -1.08 9.92 o -5 2 2 287.44 303.88 48.63 o -4 2 2 6.87 0.07 6.07 o -3 2 2 236.05 231.96 21.94 o -2 2 2 15.90 19.34 3.92 o -1 2 2 311.21 285.57 16.57 o 0 2 2 961.88 920.39 33.52 o 1 2 2 158.16 178.83 17.32 o 2 2 2 3249.31 3164.79 134.61 o 3 2 2 4.44 2.97 4.00 o 4 2 2 50.42 31.22 10.44 o 5 2 2 303.25 310.96 36.81 o 6 2 2 39.50 39.99 13.92 o 7 2 2 387.97 430.58 68.12 o 8 2 2 1040.79 1272.50 139.40 o 9 2 2 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142.59 56.55 o -6 7 2 157.90 321.27 112.47 o -5 7 2 21.97 24.13 44.55 o -4 7 2 13.29 -23.59 38.36 o -3 7 2 1220.77 1239.01 89.44 o -2 7 2 53.43 62.48 16.47 o -1 7 2 0.20 -9.53 8.90 o 0 7 2 3.49 7.44 9.43 o 1 7 2 118.42 84.70 15.56 o 2 7 2 17.37 2.84 4.07 o 3 7 2 325.97 299.58 92.49 o 4 7 2 0.18 -0.27 22.62 o 5 7 2 85.51 75.01 39.68 o 6 7 2 20.64 53.11 15.42 o 7 7 2 98.30 72.25 36.82 o -6 8 2 0.00 -7.84 50.08 o -5 8 2 18.46 -7.98 23.86 o -4 8 2 105.72 238.83 79.30 o -3 8 2 168.13 153.64 26.81 o -2 8 2 697.24 746.01 66.86 o -1 8 2 683.02 756.59 69.90 o 0 8 2 1340.49 1346.14 83.37 o 1 8 2 364.68 366.47 46.98 o 2 8 2 0.04 -3.45 5.68 o 3 8 2 36.11 81.23 56.84 o 4 8 2 55.99 103.56 51.54 o 5 8 2 297.73 444.36 134.24 o 6 8 2 6.29 28.93 62.94 o -5 9 2 320.37 453.37 142.05 o -4 9 2 24.76 45.05 57.38 o -3 9 2 78.02 98.16 45.26 o -2 9 2 58.14 129.50 42.71 o -1 9 2 284.87 343.06 49.43 o 0 9 2 23.78 48.02 18.80 o 1 9 2 20.88 24.50 9.04 o 2 9 2 59.62 53.79 30.44 o 3 9 2 6.59 -38.32 40.63 o 4 9 2 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