#------------------------------------------------------------------------------ #$Date: 2018-02-15 09:29:17 +0200 (Thu, 15 Feb 2018) $ #$Revision: 206447 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021003.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_2021003 _cell_angle_alpha 109.382 _cell_angle_beta 95.641 _cell_angle_gamma 97.930 _cell_length_a 3.8486 _cell_length_b 10.2380 _cell_length_c 10.6080 _exptl_crystal_F_000 217.00 _reflns_d_resolution_high 0.8101 _cod_data_source_file ku3215compoundIIsup5.hkl _cod_data_source_block compoundII _shelx_title ' Cuoxbpa_a.res in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.20 _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 0 910.35 880.93 28.07 o 2 0 0 241.33 231.92 7.69 o 3 0 0 246.21 246.85 8.52 o 4 0 0 4.48 4.83 3.06 o -4 1 0 41.25 40.71 3.50 o -3 1 0 263.92 254.44 8.78 o -2 1 0 193.94 165.83 7.78 o -1 1 0 502.21 487.58 16.90 o 1 1 0 173.47 213.16 5.56 o 2 1 0 527.31 510.35 15.45 o 3 1 0 386.28 401.27 12.45 o 4 1 0 4.00 0.67 2.74 o -4 2 0 38.86 39.66 3.36 o -3 2 0 376.62 382.92 13.83 o -2 2 0 1452.17 1441.54 45.81 o -1 2 0 38.27 52.47 1.84 o 0 2 0 914.59 929.82 24.87 o 1 2 0 1.59 1.71 0.43 o 2 2 0 67.33 65.94 2.22 o 3 2 0 14.24 18.01 1.54 o 4 2 0 5.85 7.53 2.86 o -4 3 0 5.38 4.80 2.49 o -3 3 0 32.08 31.77 1.65 o -2 3 0 377.05 349.60 9.55 o -1 3 0 671.81 778.81 20.86 o 0 3 0 367.59 370.80 9.58 o 1 3 0 193.22 184.14 5.19 o 2 3 0 6.46 5.88 0.82 o 3 3 0 102.89 103.23 4.63 o 4 3 0 7.40 5.63 2.15 o -4 4 0 8.04 4.91 2.93 o -3 4 0 234.22 228.03 7.90 o -2 4 0 213.27 205.09 5.51 o -1 4 0 8.50 5.03 0.52 o 0 4 0 2848.55 3058.55 85.71 o 1 4 0 596.08 641.01 17.29 o 2 4 0 297.66 313.23 9.27 o 3 4 0 35.65 38.42 2.30 o 4 4 0 54.20 52.31 4.17 o -4 5 0 39.01 46.14 3.48 o -3 5 0 33.68 33.49 1.90 o -2 5 0 351.22 340.82 9.44 o -1 5 0 329.08 330.73 9.13 o 0 5 0 594.20 582.89 15.11 o 1 5 0 1048.51 1073.81 27.37 o 2 5 0 103.10 98.47 6.69 o 3 5 0 135.71 129.49 6.25 o -4 6 0 43.96 48.66 3.21 o -3 6 0 289.51 307.46 9.75 o -2 6 0 793.45 807.25 26.13 o -1 6 0 92.05 79.19 2.78 o 0 6 0 162.04 137.70 4.25 o 1 6 0 612.14 596.60 16.32 o 2 6 0 89.76 85.85 3.68 o 3 6 0 26.87 32.82 3.60 o -4 7 0 51.04 50.42 3.97 o -3 7 0 16.74 19.76 2.58 o -2 7 0 326.52 353.58 12.18 o -1 7 0 308.00 328.86 9.75 o 0 7 0 232.37 230.37 6.45 o 1 7 0 46.28 46.15 2.26 o 2 7 0 65.81 63.01 3.83 o 3 7 0 0.44 3.40 3.45 o -4 8 0 0.64 0.41 3.26 o -3 8 0 3.89 7.33 2.56 o -2 8 0 86.30 84.89 4.40 o -1 8 0 306.07 290.95 8.46 o 0 8 0 15.77 14.05 1.45 o 1 8 0 179.54 186.16 6.35 o 2 8 0 198.10 209.36 9.47 o -3 9 0 17.58 15.15 3.64 o -2 9 0 176.03 172.70 7.78 o -1 9 0 11.53 17.31 1.79 o 0 9 0 29.82 28.33 2.13 o 1 9 0 278.91 284.23 9.69 o 2 9 0 15.38 20.02 4.03 o -3 10 0 27.87 34.47 4.97 o -2 10 0 87.21 83.06 6.02 o -1 10 0 233.06 215.88 7.60 o 0 10 0 88.46 76.65 3.59 o 1 10 0 269.44 291.40 16.15 o -2 11 0 35.39 39.87 4.62 o -1 11 0 150.72 177.50 10.19 o 0 11 0 46.88 53.04 4.30 o 1 11 0 33.16 32.43 6.33 o 0 -12 1 64.78 59.41 6.34 o 1 -12 1 144.25 158.05 16.07 o -1 -11 1 36.95 39.08 4.38 o 0 -11 1 76.14 85.68 4.33 o 1 -11 1 2.40 5.01 2.60 o 2 -11 1 33.35 34.57 6.19 o -2 -10 1 53.42 55.80 6.93 o -1 -10 1 53.46 54.56 3.49 o 0 -10 1 0.82 2.45 1.95 o 1 -10 1 98.86 100.75 4.44 o 2 -10 1 37.22 38.64 3.66 o 3 -10 1 9.56 13.32 4.00 o -2 -9 1 70.43 76.73 5.23 o -1 -9 1 5.79 6.78 1.93 o 0 -9 1 137.14 130.57 5.43 o 1 -9 1 145.42 131.68 4.74 o 2 -9 1 49.34 50.84 3.38 o 3 -9 1 5.36 5.34 2.89 o -3 -8 1 8.26 6.79 5.72 o -2 -8 1 110.29 108.24 4.75 o -1 -8 1 0.96 2.59 1.44 o 0 -8 1 121.87 126.41 4.14 o 1 -8 1 194.87 197.82 6.40 o 2 -8 1 468.11 477.58 14.10 o 3 -8 1 525.86 512.29 17.01 o 4 -8 1 53.66 58.24 5.40 o -3 -7 1 128.59 132.57 8.14 o -2 -7 1 119.77 124.13 6.01 o -1 -7 1 146.64 149.06 4.83 o 0 -7 1 507.13 505.18 14.65 o 1 -7 1 188.87 183.55 5.51 o 2 -7 1 300.31 283.42 8.02 o 3 -7 1 1.48 1.21 1.34 o 4 -7 1 14.28 10.64 3.26 o -3 -6 1 61.89 52.07 2.84 o -2 -6 1 148.43 142.44 4.42 o -1 -6 1 410.31 439.57 12.18 o 0 -6 1 1177.63 1288.81 36.29 o 1 -6 1 523.93 532.62 14.52 o 2 -6 1 101.22 101.23 3.57 o 3 -6 1 168.23 164.51 5.03 o 4 -6 1 4.98 9.19 2.01 o -3 -5 1 82.20 82.61 3.67 o -2 -5 1 294.55 315.01 9.49 o -1 -5 1 59.85 51.65 2.20 o 0 -5 1 280.13 249.16 7.04 o 1 -5 1 14.73 27.74 1.45 o 2 -5 1 303.44 303.29 9.48 o 3 -5 1 93.21 98.08 3.65 o 4 -5 1 3.75 2.17 1.79 o -4 -4 1 21.20 21.81 4.35 o -3 -4 1 16.44 16.78 1.67 o -2 -4 1 234.21 234.32 7.48 o -1 -4 1 136.00 124.22 3.94 o 0 -4 1 408.47 416.26 11.34 o 1 -4 1 3.44 4.61 0.61 o 2 -4 1 836.77 876.24 24.81 o 3 -4 1 254.53 261.13 8.99 o 4 -4 1 4.89 3.84 2.84 o -4 -3 1 27.96 28.00 2.83 o -3 -3 1 159.75 169.59 5.53 o -2 -3 1 306.16 325.62 9.58 o -1 -3 1 465.70 466.92 12.68 o 0 -3 1 82.72 58.29 1.87 o 1 -3 1 463.97 439.02 11.80 o 2 -3 1 562.75 581.40 15.68 o 3 -3 1 32.36 32.82 1.98 o 4 -3 1 63.26 59.18 3.83 o -4 -2 1 4.21 6.03 1.92 o -3 -2 1 0.62 0.66 1.08 o -2 -2 1 175.40 168.68 4.65 o -1 -2 1 124.76 116.80 3.78 o 0 -2 1 6691.62 6751.81 200.15 o 1 -2 1 952.83 974.13 26.00 o 2 -2 1 46.70 39.90 1.60 o 3 -2 1 249.24 247.70 8.61 o 4 -2 1 66.26 67.72 4.86 o -4 -1 1 6.33 13.42 4.02 o -3 -1 1 156.52 166.25 5.37 o -2 -1 1 6.75 3.69 0.71 o -1 -1 1 723.45 751.05 22.41 o 1 -1 1 143.16 127.48 3.43 o 2 -1 1 863.94 884.44 30.65 o 3 -1 1 442.48 454.54 15.05 o 4 -1 1 0.58 0.87 2.90 o -4 0 1 136.93 135.84 9.79 o -3 0 1 226.31 230.17 7.94 o -2 0 1 61.12 51.47 1.91 o -1 0 1 364.67 374.27 9.60 o 1 0 1 1.48 1.04 0.33 o 2 0 1 415.92 416.70 11.92 o 3 0 1 64.97 66.02 2.85 o 4 0 1 33.06 41.19 4.45 o -4 1 1 31.47 36.20 3.38 o -3 1 1 56.52 58.87 3.17 o -2 1 1 852.42 838.39 23.66 o -1 1 1 6746.95 7163.75 181.34 o 1 1 1 704.19 720.24 19.25 o 2 1 1 21.93 27.62 1.16 o 3 1 1 22.62 21.85 1.46 o 4 1 1 24.49 26.99 3.23 o -4 2 1 1.14 -2.41 2.41 o -3 2 1 214.31 219.20 7.06 o -2 2 1 181.80 178.12 4.99 o -1 2 1 25.09 36.26 1.35 o 0 2 1 650.47 618.26 17.56 o 1 2 1 678.54 676.13 20.26 o 2 2 1 440.56 463.14 12.53 o 3 2 1 216.20 212.05 6.98 o 4 2 1 49.46 46.37 3.68 o -4 3 1 108.31 108.06 6.04 o -3 3 1 399.09 409.22 13.54 o -2 3 1 5.96 8.10 0.69 o -1 3 1 638.44 638.79 19.25 o 0 3 1 137.18 125.38 3.59 o 1 3 1 746.54 720.51 25.07 o 2 3 1 71.35 67.23 2.46 o 3 3 1 64.62 62.37 2.58 o 4 3 1 43.27 46.32 6.87 o -4 4 1 11.34 13.95 1.93 o -3 4 1 54.36 54.16 2.61 o -2 4 1 4.63 2.39 0.56 o -1 4 1 186.19 159.84 6.00 o 0 4 1 104.66 83.54 2.55 o 1 4 1 930.44 931.33 27.87 o 2 4 1 160.72 151.91 5.27 o 3 4 1 38.26 40.20 2.43 o -4 5 1 65.44 65.83 3.41 o -3 5 1 88.20 84.55 2.98 o -2 5 1 385.16 376.38 12.41 o -1 5 1 1448.83 1552.64 43.68 o 0 5 1 807.19 866.18 24.63 o 1 5 1 533.55 542.06 14.23 o 2 5 1 66.89 68.76 3.21 o 3 5 1 48.26 51.40 3.40 o -4 6 1 0.74 1.04 2.43 o -3 6 1 134.39 132.58 5.80 o -2 6 1 182.89 181.62 6.21 o -1 6 1 583.92 548.34 15.70 o 0 6 1 229.90 226.31 6.23 o 1 6 1 248.80 254.61 7.33 o 2 6 1 322.24 287.47 13.53 o 3 6 1 60.92 60.21 4.96 o -4 7 1 236.89 244.18 11.10 o -3 7 1 213.04 199.49 9.65 o -2 7 1 147.95 151.56 5.51 o -1 7 1 149.95 139.12 4.23 o 0 7 1 1.92 3.45 1.14 o 1 7 1 398.88 398.78 12.52 o 2 7 1 42.96 41.98 5.02 o 3 7 1 5.77 1.66 4.09 o -3 8 1 19.06 24.63 4.42 o -2 8 1 123.64 119.54 6.30 o -1 8 1 95.94 89.84 3.27 o 0 8 1 4.01 3.82 1.45 o 1 8 1 97.88 104.56 4.74 o 2 8 1 0.71 6.14 3.26 o -3 9 1 21.32 18.67 3.66 o -2 9 1 87.05 86.80 5.86 o -1 9 1 9.92 11.38 1.67 o 0 9 1 129.10 119.72 6.19 o 1 9 1 180.28 182.65 11.70 o 2 9 1 5.61 -1.02 3.92 o -3 10 1 19.94 21.92 4.67 o -2 10 1 0.91 6.34 4.81 o -1 10 1 117.21 128.95 5.93 o 0 10 1 65.99 59.79 3.77 o 1 10 1 38.01 35.59 7.39 o -2 11 1 213.51 215.13 15.71 o -1 11 1 146.31 142.77 11.08 o 0 11 1 55.39 64.26 5.25 o 0 -12 2 73.05 79.22 5.34 o 1 -12 2 35.07 33.31 3.98 o -1 -11 2 25.35 23.65 4.47 o 0 -11 2 138.64 124.16 5.36 o 1 -11 2 126.21 117.98 5.36 o 2 -11 2 38.29 51.31 6.70 o -2 -10 2 67.67 64.66 5.61 o -1 -10 2 15.52 14.04 2.38 o 0 -10 2 5.46 9.04 2.07 o 1 -10 2 145.96 152.56 6.82 o 2 -10 2 7.08 7.77 1.85 o 3 -10 2 125.43 117.39 10.97 o -2 -9 2 49.36 45.13 3.75 o -1 -9 2 6.15 5.10 1.87 o 0 -9 2 199.57 185.25 9.73 o 1 -9 2 109.16 112.89 4.09 o 2 -9 2 25.51 31.24 2.38 o 3 -9 2 6.44 9.54 2.67 o -3 -8 2 19.25 18.24 3.88 o -2 -8 2 18.16 17.27 2.15 o -1 -8 2 174.92 181.63 5.59 o 0 -8 2 162.35 169.98 5.41 o 1 -8 2 406.46 429.14 12.69 o 2 -8 2 24.28 27.18 1.67 o 3 -8 2 80.82 77.74 3.43 o 4 -8 2 81.94 84.51 6.23 o -3 -7 2 31.66 31.96 3.20 o -2 -7 2 187.94 185.53 7.94 o -1 -7 2 100.52 96.63 3.75 o 0 -7 2 152.94 144.30 4.34 o 1 -7 2 1127.05 1151.36 31.00 o 2 -7 2 678.16 695.23 22.64 o 3 -7 2 152.72 153.22 5.37 o 4 -7 2 68.23 65.49 4.26 o -3 -6 2 47.24 43.64 2.80 o -2 -6 2 260.50 266.42 7.77 o -1 -6 2 363.34 367.13 10.33 o 0 -6 2 141.83 136.13 4.00 o 1 -6 2 337.56 314.88 8.79 o 2 -6 2 34.13 34.56 1.55 o 3 -6 2 39.10 36.04 1.92 o 4 -6 2 25.48 36.73 3.92 o -4 -5 2 0.64 6.14 5.07 o -3 -5 2 50.15 52.35 2.79 o -2 -5 2 175.04 194.26 6.10 o -1 -5 2 1537.80 1634.12 43.71 o 0 -5 2 5.15 3.58 0.66 o 1 -5 2 178.79 175.47 5.02 o 2 -5 2 587.08 557.92 15.15 o 3 -5 2 23.44 24.67 2.01 o 4 -5 2 57.13 64.67 5.98 o -4 -4 2 25.22 23.28 3.03 o -3 -4 2 2.60 1.79 1.46 o -2 -4 2 51.70 43.39 1.91 o -1 -4 2 93.53 83.48 2.72 o 0 -4 2 852.95 964.93 24.66 o 1 -4 2 895.24 876.36 26.27 o 2 -4 2 65.26 52.08 2.02 o 3 -4 2 5.79 6.75 1.15 o 4 -4 2 130.52 126.90 7.01 o -4 -3 2 0.17 0.40 2.15 o -3 -3 2 51.32 49.09 2.21 o -2 -3 2 1.34 2.46 0.78 o -1 -3 2 672.99 708.43 19.11 o 0 -3 2 166.63 139.93 4.17 o 1 -3 2 2077.76 2056.25 61.14 o 2 -3 2 1265.02 1373.01 36.57 o 3 -3 2 190.15 193.07 5.95 o 4 -3 2 130.75 128.47 6.84 o -4 -2 2 148.93 146.39 6.45 o -3 -2 2 162.82 166.78 5.73 o -2 -2 2 16.42 20.45 1.42 o -1 -2 2 1507.22 1523.04 40.54 o 0 -2 2 583.68 587.02 17.62 o 1 -2 2 287.45 280.81 8.06 o 2 -2 2 1013.41 1067.98 34.16 o 3 -2 2 131.06 134.59 5.61 o 4 -2 2 103.39 108.65 5.99 o -4 -1 2 27.26 28.62 2.32 o -3 -1 2 76.36 77.88 3.26 o -2 -1 2 437.08 454.26 13.03 o -1 -1 2 19655.85 21234.94 537.66 o 0 -1 2 626.78 616.63 18.43 o 1 -1 2 360.88 357.65 9.18 o 2 -1 2 892.41 914.22 25.80 o 3 -1 2 6.53 6.93 1.40 o 4 -1 2 73.57 76.39 4.39 o -4 0 2 39.34 41.86 4.59 o -3 0 2 82.39 79.23 3.30 o -2 0 2 177.15 179.99 5.30 o -1 0 2 261.16 248.77 6.48 o 0 0 2 167.99 192.43 4.99 o 1 0 2 772.17 753.54 19.21 o 2 0 2 688.21 758.69 21.43 o 3 0 2 6.38 5.70 1.07 o 4 0 2 4.36 1.98 2.99 o -4 1 2 78.07 84.93 8.88 o -3 1 2 389.97 384.95 12.79 o -2 1 2 123.42 143.75 4.18 o -1 1 2 285.94 292.28 8.39 o 0 1 2 3.12 1.64 0.45 o 1 1 2 52.83 38.06 1.34 o 2 1 2 123.06 113.36 3.24 o 3 1 2 48.69 49.56 2.52 o 4 1 2 63.34 62.32 3.51 o -4 2 2 8.65 8.12 2.46 o -3 2 2 118.26 110.36 4.10 o -2 2 2 27.43 25.68 1.09 o -1 2 2 692.03 677.46 18.21 o 0 2 2 407.58 414.35 11.23 o 1 2 2 122.09 159.77 5.16 o 2 2 2 311.32 306.10 8.47 o 3 2 2 53.95 62.03 3.02 o 4 2 2 31.46 29.92 3.77 o -4 3 2 62.89 59.77 3.24 o -3 3 2 94.35 99.80 3.58 o -2 3 2 12.15 9.05 0.75 o -1 3 2 2010.13 2015.20 59.94 o 0 3 2 1114.17 1221.25 32.65 o 1 3 2 1082.76 1195.50 35.76 o 2 3 2 292.70 281.54 8.43 o 3 3 2 229.46 241.62 7.90 o 4 3 2 77.26 75.65 5.90 o -4 4 2 23.23 23.42 2.24 o -3 4 2 169.08 168.37 5.11 o -2 4 2 347.36 345.37 10.77 o -1 4 2 374.19 345.27 11.38 o 0 4 2 2152.44 2256.93 59.97 o 1 4 2 132.75 128.84 4.80 o 2 4 2 243.72 236.63 7.37 o 3 4 2 152.14 152.85 6.70 o -4 5 2 70.94 69.72 4.78 o -3 5 2 235.88 229.30 7.56 o -2 5 2 21.32 18.57 1.53 o -1 5 2 177.27 151.15 5.58 o 0 5 2 907.92 895.85 25.34 o 1 5 2 129.20 119.05 5.77 o 2 5 2 103.63 103.85 4.14 o 3 5 2 78.71 84.05 6.24 o -4 6 2 7.13 11.50 2.78 o -3 6 2 119.75 121.43 5.63 o -2 6 2 377.94 380.61 14.45 o -1 6 2 141.74 146.16 4.85 o 0 6 2 63.56 57.04 2.72 o 1 6 2 87.89 90.16 4.27 o 2 6 2 0.83 1.83 1.92 o 3 6 2 2.78 5.89 3.39 o -4 7 2 0.33 1.51 4.58 o -3 7 2 47.19 47.54 3.28 o -2 7 2 235.43 218.59 7.54 o -1 7 2 27.86 24.90 1.68 o 0 7 2 370.79 366.08 11.73 o 1 7 2 495.23 526.97 19.20 o 2 7 2 25.85 34.92 3.56 o -3 8 2 98.28 101.52 6.15 o -2 8 2 12.03 13.95 2.57 o -1 8 2 17.64 14.63 1.50 o 0 8 2 627.42 583.52 25.50 o 1 8 2 47.74 56.09 4.29 o 2 8 2 31.11 35.13 5.72 o -3 9 2 27.98 29.43 7.69 o -2 9 2 222.07 223.60 10.39 o -1 9 2 126.59 115.35 4.66 o 0 9 2 291.24 262.74 9.87 o 1 9 2 60.72 67.70 8.93 o -2 10 2 173.59 196.90 11.00 o -1 10 2 41.38 48.86 3.93 o 0 10 2 62.56 53.52 3.72 o 1 10 2 17.12 10.67 3.94 o -1 11 2 1.12 0.94 3.72 o 0 -12 3 4.02 6.60 3.43 o 1 -12 3 30.31 26.88 3.76 o 2 -12 3 0.92 -4.45 4.45 o -1 -11 3 1.89 0.45 3.11 o 0 -11 3 60.43 58.22 3.89 o 1 -11 3 36.11 38.41 3.14 o 2 -11 3 18.97 26.97 3.26 o -2 -10 3 3.40 7.54 3.19 o -1 -10 3 115.36 115.77 5.69 o 0 -10 3 102.22 95.46 4.02 o 1 -10 3 73.78 85.31 4.08 o 2 -10 3 29.03 29.04 2.47 o 3 -10 3 34.40 33.37 5.57 o -2 -9 3 0.60 -2.41 2.41 o -1 -9 3 38.93 44.46 2.71 o 0 -9 3 127.51 130.15 5.00 o 1 -9 3 533.93 561.51 15.64 o 2 -9 3 640.37 619.28 21.99 o 3 -9 3 88.88 81.11 9.33 o -3 -8 3 39.97 43.21 4.01 o -2 -8 3 33.47 38.61 2.84 o -1 -8 3 253.86 261.15 7.89 o 0 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