#------------------------------------------------------------------------------ #$Date: 2021-01-26 07:42:09 +0200 (Tue, 26 Jan 2021) $ #$Revision: 261217 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108758.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_2108758 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.2707 _cell_length_b 8.9022 _cell_length_c 8.9217 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7920 _cod_data_source_file px50282Cusup4.hkl _cod_data_source_block 2Cu _shelx_title ' 2019_03_15_mm_xylitol_anders_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 66.58 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 278.05 248.81 3.74 o 4 0 0 217.30 226.51 2.02 o 6 0 0 438.71 438.18 6.76 o 8 0 0 28.85 24.66 0.95 o 10 0 0 178.05 177.41 9.99 o 1 1 0 100.76 91.34 1.68 o 2 1 0 279.78 239.99 1.50 o 3 1 0 2.64 3.15 0.17 o 4 1 0 369.54 375.00 4.43 o 5 1 0 144.16 129.20 1.73 o 6 1 0 615.72 616.65 5.54 o 7 1 0 523.95 514.22 4.16 o 8 1 0 61.11 62.00 1.01 o 9 1 0 66.58 74.30 1.12 o 10 1 0 188.48 197.76 5.45 o 1 2 0 2953.79 2602.46 25.47 o 2 2 0 625.16 533.85 2.85 o 3 2 0 1273.22 1175.71 7.69 o 4 2 0 613.87 591.72 5.38 o 5 2 0 79.53 76.75 1.29 o 6 2 0 52.49 50.58 0.80 o 7 2 0 2.34 3.33 0.31 o 8 2 0 36.73 33.15 0.78 o 9 2 0 68.82 71.40 0.97 o 10 2 0 32.07 35.59 0.91 o 1 3 0 68.46 68.18 0.64 o 2 3 0 164.79 167.51 1.24 o 3 3 0 1161.01 1232.45 11.73 o 4 3 0 1954.81 1904.16 18.39 o 5 3 0 64.98 61.39 1.20 o 6 3 0 735.59 710.36 8.13 o 7 3 0 5.85 4.03 0.33 o 8 3 0 290.57 296.17 2.22 o 9 3 0 26.92 27.63 0.56 o 10 3 0 83.79 96.78 1.33 o 0 4 0 22.40 15.65 0.48 o 1 4 0 11.23 12.40 0.31 o 2 4 0 41.41 38.87 0.69 o 3 4 0 1265.77 1358.10 13.08 o 4 4 0 86.21 100.32 1.65 o 5 4 0 22.41 18.11 0.55 o 6 4 0 6.55 6.63 0.35 o 7 4 0 0.22 0.81 0.21 o 8 4 0 63.86 65.38 0.97 o 9 4 0 52.61 56.18 1.18 o 1 5 0 320.47 320.70 2.51 o 2 5 0 282.35 295.27 2.74 o 3 5 0 110.08 113.20 1.77 o 4 5 0 44.01 39.11 1.17 o 5 5 0 49.99 51.65 0.96 o 6 5 0 45.10 52.39 1.01 o 7 5 0 118.62 132.15 1.60 o 8 5 0 0.49 0.03 0.14 o 9 5 0 4.91 4.04 0.24 o 0 6 0 430.89 434.26 4.37 o 1 6 0 191.99 197.81 2.11 o 2 6 0 729.06 757.17 11.66 o 3 6 0 151.00 159.92 1.90 o 4 6 0 240.74 259.20 3.38 o 5 6 0 286.54 267.02 3.40 o 6 6 0 18.79 21.98 0.69 o 7 6 0 9.42 9.07 0.39 o 8 6 0 97.41 100.43 2.26 o 1 7 0 287.10 287.58 3.75 o 2 7 0 14.19 14.49 0.47 o 3 7 0 121.11 123.49 1.55 o 4 7 0 148.51 147.53 2.22 o 5 7 0 9.78 7.56 0.47 o 6 7 0 17.92 15.73 0.65 o 7 7 0 5.60 5.21 0.33 o 8 7 0 98.23 95.59 3.82 o 0 8 0 110.74 107.92 3.42 o 1 8 0 20.47 19.01 1.19 o 2 8 0 681.40 672.12 9.60 o 3 8 0 13.62 12.03 0.60 o 4 8 0 20.82 19.21 0.82 o 5 8 0 36.98 32.90 0.97 o 6 8 0 2.84 2.09 0.27 o 7 8 0 1.62 1.09 0.31 o 1 9 0 24.34 27.08 1.17 o 2 9 0 23.51 24.17 1.48 o 3 9 0 43.21 46.18 1.47 o 4 9 0 104.80 122.84 2.16 o 5 9 0 74.61 90.75 1.93 o 6 9 0 16.11 18.22 0.83 o 0 10 0 1.43 1.10 0.38 o 1 10 0 9.50 8.90 0.59 o 2 10 0 200.08 198.63 10.33 o 3 10 0 21.41 23.53 0.85 o 4 10 0 7.31 7.86 0.52 o 1 11 0 0.00 0.26 0.22 o 1 0 1 457.26 470.94 5.71 o 2 0 1 971.69 873.62 9.14 o 3 0 1 143.12 124.24 1.07 o 4 0 1 748.74 740.60 5.97 o 5 0 1 112.61 112.03 2.01 o 6 0 1 63.00 59.39 1.54 o 7 0 1 594.34 582.49 5.98 o 8 0 1 133.41 130.94 1.77 o 9 0 1 4.91 6.26 0.35 o 10 0 1 145.53 162.08 3.83 o -10 1 1 34.09 37.71 0.67 o -9 1 1 5.02 4.40 0.27 o -8 1 1 15.48 14.19 0.55 o -7 1 1 146.07 131.76 1.52 o -6 1 1 234.31 239.26 3.93 o -5 1 1 99.31 91.79 1.18 o -4 1 1 821.92 829.79 7.32 o -3 1 1 3441.54 3125.15 17.82 o -2 1 1 352.08 326.03 1.41 o -1 1 1 605.69 545.75 5.53 o 0 1 1 354.43 330.12 6.32 o 1 1 1 598.37 558.47 5.47 o 2 1 1 350.42 315.13 2.60 o 3 1 1 3445.85 3136.96 16.15 o 4 1 1 819.37 816.74 8.75 o 5 1 1 99.21 91.00 2.07 o 6 1 1 234.08 231.93 3.21 o 7 1 1 147.01 134.19 1.41 o 8 1 1 15.49 13.32 0.47 o 9 1 1 4.93 4.91 0.31 o 10 1 1 34.08 38.35 0.67 o -10 2 1 4.60 3.66 0.20 o -9 2 1 19.74 20.14 0.50 o -8 2 1 13.99 13.68 0.49 o -7 2 1 372.93 380.42 2.75 o -6 2 1 539.37 527.10 4.23 o -5 2 1 307.58 310.12 2.37 o -4 2 1 8.07 4.05 0.26 o -3 2 1 856.93 881.55 3.61 o -2 2 1 1143.02 1042.65 6.88 o -1 2 1 529.40 474.02 4.33 o 0 2 1 1634.42 1453.59 16.57 o 1 2 1 530.47 495.92 3.00 o 2 2 1 1137.87 1039.32 6.54 o 3 2 1 859.29 881.81 4.29 o 4 2 1 7.46 4.12 0.29 o 5 2 1 306.61 310.37 3.30 o 6 2 1 539.82 524.74 6.88 o 7 2 1 374.60 372.93 3.39 o 8 2 1 14.13 14.27 0.49 o 9 2 1 20.00 20.39 0.52 o 10 2 1 4.73 4.03 0.22 o -10 3 1 7.23 7.13 0.31 o -9 3 1 5.19 4.99 0.26 o -8 3 1 39.47 43.23 0.92 o -7 3 1 70.93 74.95 1.41 o -6 3 1 171.42 177.25 1.83 o -5 3 1 16.93 15.32 0.62 o -4 3 1 651.31 649.09 4.30 o -3 3 1 277.16 278.66 1.87 o -2 3 1 961.30 902.20 6.69 o -1 3 1 299.02 265.63 2.06 o 0 3 1 4433.19 4013.09 35.44 o 1 3 1 301.57 263.31 2.62 o 2 3 1 959.84 928.07 8.27 o 3 3 1 275.58 285.33 2.15 o 4 3 1 650.76 659.76 10.28 o 5 3 1 17.38 16.68 0.65 o 6 3 1 173.20 178.83 1.69 o 7 3 1 71.02 75.41 1.43 o 8 3 1 38.61 42.06 0.84 o 9 3 1 5.29 5.37 0.33 o 10 3 1 7.72 7.88 0.49 o -9 4 1 57.13 62.21 1.03 o -8 4 1 17.02 18.24 0.55 o -7 4 1 50.41 52.76 1.16 o -6 4 1 293.22 284.52 4.74 o -5 4 1 131.60 140.61 1.50 o -4 4 1 1192.14 1208.53 19.29 o -3 4 1 481.56 522.85 6.38 o -2 4 1 558.49 541.66 4.89 o -1 4 1 186.56 187.49 1.24 o 0 4 1 420.36 378.35 2.61 o 1 4 1 187.38 191.52 1.69 o 2 4 1 554.33 542.76 8.07 o 3 4 1 486.53 518.94 3.27 o 4 4 1 1195.73 1210.29 22.24 o 5 4 1 129.20 137.39 1.56 o 6 4 1 291.75 275.96 2.70 o 7 4 1 49.82 53.23 1.02 o 8 4 1 17.41 21.16 0.65 o 9 4 1 57.27 62.13 1.27 o -9 5 1 26.83 27.54 0.95 o -8 5 1 1.89 2.08 0.21 o -7 5 1 13.10 13.60 0.58 o -6 5 1 100.38 92.41 1.69 o -5 5 1 65.06 61.65 0.99 o -4 5 1 200.77 208.37 4.51 o -3 5 1 111.28 123.88 1.94 o -2 5 1 222.63 240.40 3.72 o -1 5 1 298.74 312.45 2.35 o 0 5 1 62.89 60.28 0.94 o 1 5 1 301.29 312.05 2.97 o 2 5 1 221.07 234.49 2.42 o 3 5 1 111.89 121.44 2.25 o 4 5 1 201.37 215.54 3.29 o 5 5 1 65.02 63.10 1.07 o 6 5 1 99.74 90.55 1.49 o 7 5 1 12.89 13.56 0.51 o 8 5 1 2.13 2.10 0.24 o 9 5 1 26.30 27.40 0.71 o -8 6 1 113.07 115.03 2.44 o -7 6 1 0.14 0.29 0.16 o -6 6 1 53.03 52.26 1.03 o -5 6 1 247.78 255.61 4.26 o -4 6 1 316.21 321.68 4.85 o -3 6 1 63.95 66.38 0.98 o -2 6 1 76.57 76.13 1.58 o -1 6 1 77.43 74.12 1.69 o 0 6 1 19.87 24.14 0.79 o 1 6 1 77.50 73.00 1.38 o 2 6 1 74.33 73.46 1.53 o 3 6 1 64.41 65.42 0.92 o 4 6 1 319.31 327.85 2.99 o 5 6 1 246.37 250.66 4.29 o 6 6 1 52.93 52.52 1.10 o 7 6 1 0.14 0.26 0.19 o 8 6 1 112.96 120.13 2.40 o -8 7 1 13.77 13.64 0.68 o -7 7 1 7.88 7.05 0.33 o -6 7 1 7.95 8.24 0.45 o -5 7 1 4.61 5.31 0.43 o -4 7 1 75.11 80.28 1.66 o -3 7 1 228.91 231.42 2.37 o -2 7 1 291.20 307.92 3.51 o -1 7 1 171.12 164.04 2.27 o 0 7 1 7.74 7.25 0.29 o 1 7 1 168.96 160.13 1.92 o 2 7 1 289.91 307.62 5.19 o 3 7 1 227.23 224.31 2.67 o 4 7 1 74.62 77.12 1.36 o 5 7 1 4.66 6.13 0.52 o 6 7 1 8.23 8.38 0.53 o 7 7 1 8.02 7.36 0.37 o 8 7 1 13.88 12.78 0.53 o -7 8 1 1.62 1.41 0.22 o -6 8 1 40.67 42.81 1.64 o -5 8 1 48.44 57.25 1.41 o -4 8 1 34.61 32.91 1.06 o -3 8 1 6.90 5.48 0.54 o -2 8 1 8.58 7.37 0.50 o -1 8 1 8.51 8.35 0.48 o 0 8 1 45.55 41.87 1.01 o 1 8 1 8.58 8.57 0.54 o 2 8 1 8.50 7.67 0.50 o 3 8 1 6.74 4.01 0.50 o 4 8 1 34.80 31.60 1.08 o 5 8 1 48.01 52.54 2.19 o 6 8 1 40.52 41.72 1.74 o 7 8 1 1.64 1.54 0.34 o -6 9 1 11.31 8.12 0.83 o -5 9 1 2.24 2.51 0.33 o -4 9 1 55.45 61.96 2.16 o -3 9 1 9.94 9.14 0.79 o -2 9 1 43.57 43.28 1.17 o -1 9 1 151.88 153.32 2.46 o 0 9 1 1.20 1.16 0.33 o 1 9 1 151.73 153.59 2.99 o 2 9 1 43.53 42.68 1.85 o 3 9 1 9.57 7.62 0.93 o 4 9 1 55.19 63.35 1.53 o 5 9 1 2.43 3.52 0.42 o 6 9 1 11.22 10.42 0.78 o -4 10 1 25.07 26.81 1.41 o -3 10 1 41.82 44.66 1.30 o -2 10 1 16.60 16.37 0.76 o -1 10 1 111.08 119.58 2.10 o 0 10 1 191.39 205.49 3.15 o 1 10 1 111.42 111.85 3.68 o 2 10 1 16.33 15.37 0.64 o 3 10 1 42.39 48.74 1.36 o 4 10 1 24.34 26.50 1.13 o -1 11 1 9.01 9.29 1.59 o 0 11 1 34.11 34.46 1.23 o 1 11 1 8.87 10.27 0.66 o 0 0 2 3592.02 3889.97 47.43 o 1 0 2 3996.23 3913.27 72.48 o 2 0 2 1508.64 1420.80 15.81 o 3 0 2 2029.90 1841.05 14.76 o 4 0 2 10.01 9.16 0.37 o 5 0 2 102.89 92.59 1.31 o 6 0 2 94.51 93.51 1.24 o 7 0 2 763.50 743.24 6.79 o 8 0 2 71.13 74.21 1.06 o 9 0 2 7.54 7.14 0.34 o 10 0 2 69.36 75.20 1.34 o -10 1 2 60.43 67.49 0.88 o -9 1 2 4.84 5.71 0.30 o -8 1 2 14.65 16.40 0.52 o -7 1 2 71.63 65.53 1.07 o -6 1 2 183.77 180.00 1.65 o -5 1 2 408.11 414.21 4.00 o -4 1 2 512.93 501.76 5.40 o -3 1 2 2.24 2.52 0.19 o -2 1 2 184.18 170.53 1.11 o -1 1 2 1598.56 1470.49 18.83 o 0 1 2 595.79 603.96 12.22 o 1 1 2 1590.00 1565.83 32.66 o 2 1 2 184.40 168.88 1.49 o 3 1 2 2.04 2.50 0.18 o 4 1 2 512.19 501.47 5.46 o 5 1 2 409.33 410.59 6.71 o 6 1 2 185.53 181.68 2.40 o 7 1 2 72.74 64.91 1.09 o 8 1 2 15.01 16.60 0.50 o 9 1 2 4.93 5.95 0.31 o 10 1 2 60.88 66.64 1.02 o -10 2 2 35.69 39.95 1.06 o -9 2 2 32.89 33.70 0.65 o -8 2 2 17.49 16.62 0.51 o -7 2 2 100.35 88.93 1.19 o -6 2 2 173.43 176.94 1.69 o -5 2 2 126.20 115.86 2.21 o -4 2 2 452.74 440.67 3.37 o -3 2 2 13.29 13.66 0.40 o -2 2 2 59.53 57.15 0.78 o -1 2 2 854.97 822.97 6.55 o 0 2 2 1421.32 1265.07 8.93 o 1 2 2 855.24 833.56 7.07 o 2 2 2 59.62 57.15 0.55 o 3 2 2 13.44 14.34 0.41 o 4 2 2 450.52 443.33 2.77 o 5 2 2 124.95 115.07 1.63 o 6 2 2 175.46 177.99 1.88 o 7 2 2 100.35 89.21 1.32 o 8 2 2 17.79 16.49 0.57 o 9 2 2 33.35 34.50 0.70 o 10 2 2 36.27 41.20 0.86 o -9 3 2 18.32 19.02 0.48 o -8 3 2 33.19 33.85 0.96 o -7 3 2 10.93 10.48 0.47 o -6 3 2 251.61 250.20 2.57 o -5 3 2 50.66 50.03 1.20 o -4 3 2 7.06 7.70 0.37 o -3 3 2 900.84 895.34 5.42 o -2 3 2 686.91 668.72 6.03 o -1 3 2 1999.09 1843.05 11.55 o 0 3 2 163.29 149.39 1.28 o 1 3 2 1998.89 1887.39 12.38 o 2 3 2 687.92 674.72 6.43 o 3 3 2 901.58 917.52 9.65 o 4 3 2 7.51 8.18 0.43 o 5 3 2 51.28 52.66 1.25 o 6 3 2 253.74 253.21 3.10 o 7 3 2 10.31 10.31 0.43 o 8 3 2 33.35 34.97 0.85 o 9 3 2 18.74 19.32 0.44 o -9 4 2 4.74 5.29 0.23 o -8 4 2 3.24 2.91 0.27 o -7 4 2 64.81 63.80 1.23 o -6 4 2 179.89 175.66 2.29 o -5 4 2 164.15 174.98 2.37 o -4 4 2 83.04 83.47 1.50 o -3 4 2 96.14 87.38 1.99 o -2 4 2 35.91 39.53 0.67 o -1 4 2 261.30 286.96 2.00 o 0 4 2 13.33 18.03 0.41 o 1 4 2 262.15 293.08 2.98 o 2 4 2 36.38 40.67 0.85 o 3 4 2 96.10 89.10 1.69 o 4 4 2 83.70 91.37 2.30 o 5 4 2 165.29 178.14 2.10 o 6 4 2 180.81 170.16 2.57 o 7 4 2 63.95 63.36 1.02 o 8 4 2 3.33 2.90 0.28 o 9 4 2 5.00 5.12 0.21 o -9 5 2 41.15 41.60 0.86 o -8 5 2 11.03 12.74 0.41 o -7 5 2 13.41 13.22 0.55 o -6 5 2 4.45 3.64 0.36 o -5 5 2 91.66 86.74 1.23 o -4 5 2 261.77 257.81 4.24 o -3 5 2 268.77 274.82 3.17 o -2 5 2 357.84 375.77 2.94 o -1 5 2 60.59 68.68 1.07 o 0 5 2 1.75 1.48 0.20 o 1 5 2 60.24 69.49 1.07 o 2 5 2 356.59 371.16 5.75 o 3 5 2 266.78 270.42 3.26 o 4 5 2 260.60 257.27 3.42 o 5 5 2 91.25 86.64 1.53 o 6 5 2 4.57 3.87 0.32 o 7 5 2 13.44 13.58 0.50 o 8 5 2 11.12 12.93 0.42 o 9 5 2 41.92 41.70 1.45 o -8 6 2 39.40 36.11 0.88 o -7 6 2 51.04 48.40 1.14 o -6 6 2 100.23 97.02 1.72 o -5 6 2 142.02 136.51 1.92 o -4 6 2 123.80 127.56 2.06 o -3 6 2 90.44 91.43 1.38 o -2 6 2 364.40 381.76 5.04 o -1 6 2 129.93 127.44 2.10 o 0 6 2 118.65 127.47 1.72 o 1 6 2 130.78 127.03 2.52 o 2 6 2 369.22 389.77 4.84 o 3 6 2 91.09 91.99 1.13 o 4 6 2 123.98 131.09 1.83 o 5 6 2 142.60 133.28 1.92 o 6 6 2 100.47 97.78 1.59 o 7 6 2 51.32 50.90 1.02 o 8 6 2 38.02 34.32 1.23 o -7 7 2 45.94 45.66 0.78 o -6 7 2 2.21 1.89 0.26 o -5 7 2 118.96 119.45 1.81 o -4 7 2 4.59 4.23 0.37 o -3 7 2 137.64 137.03 1.68 o -2 7 2 289.37 297.98 3.52 o -1 7 2 208.16 207.06 2.94 o 0 7 2 221.16 215.52 2.28 o 1 7 2 209.98 205.81 2.57 o 2 7 2 289.04 290.79 5.40 o 3 7 2 137.72 134.11 2.22 o 4 7 2 4.92 5.11 0.40 o 5 7 2 118.45 116.86 1.96 o 6 7 2 2.20 1.60 0.26 o 7 7 2 46.38 48.35 1.40 o -7 8 2 59.34 58.52 1.30 o -6 8 2 41.55 44.44 1.97 o -5 8 2 43.66 44.83 1.14 o -4 8 2 30.52 33.68 1.05 o -3 8 2 46.55 45.40 1.08 o -2 8 2 271.25 273.75 2.79 o -1 8 2 240.03 238.14 2.29 o 0 8 2 32.46 29.53 0.82 o 1 8 2 242.16 238.36 4.06 o 2 8 2 273.57 263.27 4.48 o 3 8 2 46.81 44.27 1.67 o 4 8 2 29.67 30.84 0.97 o 5 8 2 44.64 44.56 1.30 o 6 8 2 40.90 42.32 2.10 o 7 8 2 58.86 46.12 6.83 o -5 9 2 14.70 16.49 0.65 o -4 9 2 32.21 32.22 0.99 o -3 9 2 111.47 119.57 1.76 o -2 9 2 50.76 51.53 1.16 o -1 9 2 63.73 69.13 1.36 o 0 9 2 78.84 79.83 1.48 o 1 9 2 62.67 64.08 1.15 o 2 9 2 50.21 48.59 1.48 o 3 9 2 110.73 108.31 5.10 o 4 9 2 33.41 36.27 1.38 o 5 9 2 15.09 16.72 1.15 o -4 10 2 10.03 10.27 0.66 o -3 10 2 119.33 114.87 2.83 o -2 10 2 22.10 21.63 0.87 o -1 10 2 13.96 14.13 0.71 o 0 10 2 6.19 5.82 0.60 o 1 10 2 14.11 12.38 0.76 o 2 10 2 22.23 20.58 0.76 o 3 10 2 119.51 119.29 4.13 o 4 10 2 10.00 9.85 0.57 o 0 11 2 5.25 4.14 0.60 o 1 11 2 49.15 57.68 1.86 o 1 0 3 1193.64 1288.88 24.55 o 2 0 3 461.93 503.17 7.57 o 3 0 3 413.19 388.33 2.72 o 4 0 3 141.95 144.55 2.36 o 5 0 3 55.06 52.24 1.12 o 6 0 3 35.21 29.87 0.62 o 7 0 3 43.71 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