#------------------------------------------------------------------------------ #$Date: 2021-03-02 08:04:16 +0200 (Tue, 02 Mar 2021) $ #$Revision: 262343 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108777.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_2108777 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.1540 _cell_length_b 8.7964 _cell_length_c 8.5610 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7823 _cod_data_source_file um5047Xylitol1_60GPasup7.hkl _cod_data_source_block Xylitol1_60GPa _shelx_title ' xyl1755 in P212121 No19' _shelx_refln_list_code 4 _shelx_f_calc_maximum 55.53 _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 0 288.52 294.67 6.04 o 4 0 0 218.88 231.85 5.49 o 6 0 0 650.30 639.42 20.12 o 8 0 0 4.00 4.57 5.21 o 1 1 0 350.68 323.40 9.44 o 2 1 0 749.57 748.24 7.98 o 3 1 0 8.31 8.00 0.75 o 4 1 0 719.60 756.83 7.96 o 5 1 0 80.33 81.88 3.01 o 6 1 0 51.33 45.48 3.36 o 7 1 0 314.44 324.47 10.91 o 8 1 0 97.77 98.99 7.26 o 9 1 0 2.77 -0.55 4.33 o 10 1 0 69.71 104.56 34.26 o 3 2 0 2014.63 1918.22 29.41 o 4 2 0 27.04 25.13 2.16 o 5 2 0 67.40 62.11 3.79 o 6 2 0 35.59 44.64 4.16 o 7 2 0 745.95 758.36 17.85 o 8 2 0 94.65 102.18 8.24 o 9 2 0 1.98 5.73 7.09 o 10 2 0 91.64 107.41 34.95 o 5 3 0 19.90 16.04 2.92 o 6 3 0 49.47 41.38 6.28 o 7 3 0 3.15 8.33 5.33 o 2 0 1 210.57 210.38 5.50 o 3 0 1 49.21 52.40 2.28 o 4 0 1 600.80 611.74 11.15 o 5 0 1 65.52 66.59 2.95 o 6 0 1 533.92 552.91 12.28 o 7 0 1 369.50 378.80 17.07 o 8 0 1 64.04 68.53 7.41 o 9 0 1 26.42 35.43 6.95 o 10 0 1 57.88 88.32 22.02 o -10 1 1 24.09 39.16 14.51 o -9 1 1 1.09 -5.39 5.39 o -8 1 1 6.21 3.92 4.35 o -7 1 1 254.17 234.97 9.78 o -6 1 1 242.23 248.43 10.21 o -5 1 1 94.83 91.73 3.88 o -4 1 1 667.59 694.97 9.59 o -3 1 1 3082.74 2979.84 24.20 o -2 1 1 323.59 331.95 5.95 o -1 1 1 456.49 445.39 7.80 o 0 1 1 242.43 245.53 5.83 o 1 1 1 455.26 437.81 6.71 o 2 1 1 323.30 318.54 5.76 o 3 1 1 3083.73 3006.38 21.77 o 4 1 1 667.18 682.12 8.68 o 5 1 1 94.81 90.60 3.91 o 6 1 1 242.10 247.67 8.24 o 7 1 1 254.41 253.86 9.56 o 8 1 1 6.23 2.78 3.50 o 9 1 1 1.11 5.68 7.75 o 10 1 1 24.05 25.84 16.40 o -10 2 1 14.68 26.12 25.74 o -9 2 1 15.53 9.60 17.72 o -8 2 1 7.70 20.22 9.55 o -7 2 1 15.97 13.40 3.61 o -6 2 1 97.21 101.45 6.68 o -5 2 1 378.77 380.50 10.75 o -4 2 1 362.79 370.80 9.25 o -3 2 1 8.58 8.58 1.25 o -2 2 1 306.44 308.31 7.92 o -1 2 1 1547.19 1503.70 24.63 o 0 2 1 520.64 509.30 10.38 o 1 2 1 1545.62 1503.87 16.39 o 2 2 1 306.46 303.31 5.70 o 3 2 1 8.56 9.28 1.34 o 4 2 1 362.83 378.40 7.53 o 5 2 1 378.99 382.19 9.41 o 6 2 1 97.26 109.63 6.39 o 7 2 1 16.08 16.72 4.31 o 8 2 1 7.75 20.52 8.78 o 9 2 1 15.56 18.68 9.21 o 10 2 1 14.69 51.37 19.48 o -10 3 1 31.35 25.64 14.72 o -9 3 1 29.94 39.46 10.33 o 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280.38 289.16 11.41 o -4 1 2 71.10 78.99 6.00 o -3 1 2 925.39 984.10 29.49 o -2 1 2 1198.35 1199.32 30.57 o -1 1 2 659.11 666.20 10.43 o 0 1 2 1989.16 1830.73 25.39 o 1 1 2 659.38 663.95 12.33 o 2 1 2 1197.30 1149.43 13.41 o 3 1 2 925.63 977.83 15.17 o 4 1 2 70.92 75.89 3.86 o 5 1 2 280.28 260.89 8.70 o 6 1 2 515.76 535.85 13.76 o 7 1 2 259.50 245.89 14.53 o 8 1 2 17.97 14.61 7.58 o 9 1 2 19.17 23.53 12.97 o 10 1 2 19.15 13.73 14.10 o -9 2 2 18.56 68.49 29.88 o -8 2 2 6.07 7.80 6.30 o -7 2 2 69.03 59.06 7.10 o -6 2 2 222.01 225.30 11.26 o -5 2 2 140.81 131.20 7.04 o -4 2 2 464.59 474.71 10.45 o -3 2 2 8.33 7.81 1.78 o -2 2 2 11.20 11.70 1.16 o -1 2 2 639.30 652.07 9.34 o 0 2 2 1141.52 1065.73 11.49 o 1 2 2 639.25 638.26 7.39 o 2 2 2 11.20 11.57 0.99 o 3 2 2 8.40 10.50 1.51 o 4 2 2 464.17 471.35 9.18 o 5 2 2 140.69 138.23 5.86 o 6 2 2 222.49 240.03 12.38 o 7 2 2 69.09 68.63 6.81 o 8 2 2 6.11 10.06 5.87 o 9 2 2 18.63 5.79 11.85 o -9 3 2 10.24 2.78 23.70 o -8 3 2 43.63 52.58 22.52 o -7 3 2 96.23 104.65 13.72 o -6 3 2 96.31 88.07 7.80 o -5 3 2 8.66 9.99 3.48 o -4 3 2 192.51 181.48 7.31 o -3 3 2 349.84 362.11 10.34 o -2 3 2 635.45 642.24 17.68 o -1 3 2 788.43 812.63 11.47 o 0 3 2 249.50 253.21 5.17 o 1 3 2 789.57 782.17 9.63 o 2 3 2 635.63 643.67 8.33 o 3 3 2 349.74 365.48 7.14 o 4 3 2 192.55 193.87 6.44 o 5 3 2 8.59 4.81 2.81 o 6 3 2 96.46 102.46 6.50 o 7 3 2 96.24 88.60 10.05 o 8 3 2 43.63 35.81 21.70 o 9 3 2 10.25 56.47 14.87 o -9 4 2 6.49 9.89 16.17 o -8 4 2 21.37 14.86 9.20 o -7 4 2 16.84 15.48 9.39 o -6 4 2 71.20 53.36 7.04 o -5 4 2 16.21 14.34 6.39 o -4 4 2 105.41 106.01 9.66 o -3 4 2 7.96 5.46 2.61 o -2 4 2 256.03 242.54 8.35 o -1 4 2 19.36 20.93 2.67 o 0 4 2 5.49 7.65 1.38 o 1 4 2 19.43 22.11 2.50 o 2 4 2 256.23 257.95 7.83 o 3 4 2 7.95 3.78 2.67 o 4 4 2 105.16 110.08 6.30 o 5 4 2 16.17 19.49 3.80 o 6 4 2 71.10 64.71 7.00 o 7 4 2 16.94 9.61 8.49 o 8 4 2 21.32 22.84 19.40 o 9 4 2 6.51 19.70 9.00 o -6 5 2 300.99 299.31 36.55 o -5 5 2 9.89 6.31 8.18 o -4 5 2 406.70 473.73 37.74 o 4 5 2 406.55 398.50 21.70 o 5 5 2 9.86 13.79 5.68 o 6 5 2 300.79 280.51 30.10 o 7 5 2 54.79 55.97 15.87 o -9 1 3 1.98 9.94 7.68 o -8 1 3 48.92 49.14 9.44 o -7 1 3 46.43 50.83 11.09 o -6 1 3 136.56 154.60 15.78 o -5 1 3 17.64 22.86 6.08 o -4 1 3 201.32 212.33 14.48 o -3 1 3 84.51 90.66 8.40 o 3 1 3 84.33 89.40 6.07 o 4 1 3 201.29 190.88 9.25 o 5 1 3 17.68 11.67 3.39 o 6 1 3 136.81 137.56 9.97 o 7 1 3 46.47 49.37 7.32 o 8 1 3 48.79 38.63 7.87 o 9 1 3 1.98 8.81 8.49 o -9 2 3 8.32 8.08 8.64 o -8 2 3 20.91 10.69 6.92 o -7 2 3 14.59 18.01 6.12 o -6 2 3 143.57 137.08 11.20 o -5 2 3 12.91 10.36 3.14 o -4 2 3 9.88 7.73 1.86 o -3 2 3 765.06 783.62 15.18 o -2 2 3 637.04 640.37 13.36 o -1 2 3 1760.16 1748.64 24.31 o 0 2 3 550.84 537.32 8.11 o 1 2 3 1760.27 1714.21 17.48 o 2 2 3 637.42 612.97 10.14 o 3 2 3 764.98 784.29 13.93 o 4 2 3 9.84 11.35 2.22 o 5 2 3 12.94 14.56 3.51 o 6 2 3 143.80 143.40 10.97 o 7 2 3 14.47 6.76 4.43 o 8 2 3 20.93 20.01 6.44 o 9 2 3 8.38 13.60 9.93 o -8 3 3 119.84 145.91 23.14 o -7 3 3 166.48 174.62 14.81 o -6 3 3 15.72 11.93 3.32 o -5 3 3 36.01 42.34 3.89 o -4 3 3 5.48 6.44 1.89 o -3 3 3 597.51 599.46 12.49 o -2 3 3 23.78 24.52 1.88 o -1 3 3 1009.77 1043.68 11.63 o 0 3 3 1.99 3.22 0.93 o 1 3 3 1009.36 1002.56 11.14 o 2 3 3 23.84 22.69 2.06 o 3 3 3 598.06 619.66 9.99 o 4 3 3 5.51 6.15 1.69 o 5 3 3 35.99 32.83 3.19 o 6 3 3 15.76 18.86 3.83 o 7 3 3 166.53 179.47 12.54 o 8 3 3 119.70 96.47 27.00 o -8 4 3 8.02 4.70 10.39 o -7 4 3 7.86 4.13 4.74 o -6 4 3 261.47 232.94 12.41 o -5 4 3 195.98 204.64 10.52 o -4 4 3 658.73 662.89 16.10 o -3 4 3 1.59 3.24 1.91 o -2 4 3 24.51 26.79 2.40 o -1 4 3 167.03 172.61 6.06 o 0 4 3 364.58 387.45 6.97 o 1 4 3 167.24 175.07 4.91 o 2 4 3 24.38 23.92 2.07 o 3 4 3 1.61 3.91 1.70 o 4 4 3 658.97 655.93 13.36 o 5 4 3 196.52 216.68 9.71 o 6 4 3 261.10 270.22 11.52 o 7 4 3 7.93 5.60 4.85 o 8 4 3 8.07 14.24 10.86 o -8 5 3 40.66 19.54 11.84 o -7 5 3 40.64 35.94 8.29 o -6 5 3 2.62 3.48 3.86 o -5 5 3 39.59 37.86 7.07 o -4 5 3 100.22 95.06 14.84 o -3 5 3 127.70 122.67 7.88 o -2 5 3 134.62 136.40 7.19 o -1 5 3 239.03 249.33 9.61 o 0 5 3 253.71 272.63 10.47 o 1 5 3 238.52 245.08 8.95 o 2 5 3 134.81 130.43 5.90 o 3 5 3 127.67 129.55 7.12 o 4 5 3 100.31 94.09 7.45 o 5 5 3 39.78 36.62 6.26 o 6 5 3 2.61 3.41 5.57 o 7 5 3 40.52 42.49 7.93 o 8 5 3 40.61 58.05 19.85 o -4 6 3 315.82 322.17 35.54 o 4 6 3 316.04 282.93 29.43 o -8 2 4 1.50 -3.05 7.34 o -7 2 4 42.80 48.79 11.67 o -6 2 4 172.16 158.32 22.54 o -5 2 4 100.20 110.56 10.54 o -4 2 4 53.70 44.00 7.78 o -3 2 4 14.66 11.93 6.14 o -2 2 4 9.20 9.13 2.50 o 2 2 4 9.16 8.05 2.10 o 3 2 4 14.68 14.08 4.05 o 4 2 4 53.72 48.14 5.94 o 5 2 4 100.20 98.31 10.46 o 6 2 4 172.25 161.45 13.87 o 7 2 4 42.67 34.84 7.83 o 8 2 4 1.49 -8.16 8.16 o -9 3 4 2.82 19.27 40.57 o -8 3 4 12.32 3.25 6.43 o -7 3 4 24.31 22.51 6.56 o -6 3 4 62.12 55.99 8.84 o -5 3 4 243.53 250.05 13.22 o -4 3 4 175.37 194.04 10.74 o -3 3 4 657.52 669.21 15.48 o -2 3 4 146.33 142.48 5.63 o -1 3 4 1012.42 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o 2 5 4 184.90 181.87 7.33 o 3 5 4 177.05 184.48 8.47 o 4 5 4 377.40 382.58 12.46 o 5 5 4 14.03 15.16 7.09 o 6 5 4 128.02 139.46 11.04 o 7 5 4 70.56 84.19 10.96 o 8 5 4 25.26 20.28 17.38 o -7 6 4 18.01 11.81 8.35 o -6 6 4 119.58 107.98 13.20 o -5 6 4 4.73 4.30 5.73 o -4 6 4 35.30 26.25 6.87 o -3 6 4 137.88 134.00 10.95 o -2 6 4 115.74 114.50 7.24 o -1 6 4 373.71 352.46 14.07 o 0 6 4 27.30 27.04 3.67 o 1 6 4 373.43 362.65 16.20 o 2 6 4 115.88 119.24 7.98 o 3 6 4 138.39 146.87 10.03 o 4 6 4 35.24 39.40 8.50 o 5 6 4 4.69 12.96 7.62 o 6 6 4 119.74 116.30 11.86 o 7 6 4 17.90 32.05 9.02 o -7 3 5 9.02 -0.43 8.71 o -6 3 5 100.44 99.42 15.17 o -5 3 5 111.46 110.17 18.55 o -4 3 5 208.89 217.18 25.11 o -3 3 5 199.07 219.72 23.93 o -2 3 5 44.23 39.48 8.63 o 2 3 5 44.06 46.84 6.18 o 3 3 5 198.98 210.31 18.48 o 4 3 5 208.54 219.96 16.22 o 5 3 5 111.32 124.91 20.30 o 6 3 5 100.52 94.44 11.81 o 7 3 5 9.01 1.96 15.05 o -8 4 5 9.12 30.05 9.91 o -7 4 5 11.45 35.49 8.38 o -6 4 5 51.77 42.46 15.64 o -5 4 5 115.53 115.14 9.80 o -4 4 5 116.66 107.27 9.14 o -3 4 5 107.76 114.14 7.58 o -2 4 5 79.14 87.02 6.07 o -1 4 5 13.31 11.88 2.16 o 0 4 5 10.72 6.79 2.52 o 1 4 5 13.31 11.02 2.11 o 2 4 5 79.38 79.69 5.23 o 3 4 5 107.48 102.63 6.87 o 4 4 5 116.58 110.35 9.12 o 5 4 5 115.44 106.42 9.50 o 6 4 5 51.84 69.38 13.81 o 7 4 5 11.52 4.61 8.07 o 8 4 5 9.17 2.90 9.88 o -7 5 5 0.05 0.27 7.21 o -6 5 5 26.97 12.04 7.06 o -5 5 5 8.21 3.23 6.73 o -4 5 5 64.53 55.83 5.15 o -3 5 5 43.36 46.40 5.71 o -2 5 5 366.49 352.54 11.15 o -1 5 5 89.68 95.57 6.14 o 0 5 5 410.99 411.55 11.50 o 1 5 5 89.63 88.33 5.83 o 2 5 5 366.18 372.44 11.80 o 3 5 5 43.40 39.60 5.52 o 4 5 5 64.49 61.36 5.64 o 5 5 5 8.21 12.01 4.03 o 6 5 5 26.98 37.19 8.88 o 7 5 5 0.06 0.10 8.39 o -7 6 5 2.92 13.65 21.88 o -6 6 5 67.10 71.82 12.35 o -5 6 5 60.38 74.13 9.43 o -4 6 5 106.66 97.36 9.34 o -3 6 5 7.08 8.75 3.74 o -2 6 5 133.03 133.48 9.81 o -1 6 5 70.46 66.87 5.53 o 0 6 5 10.88 11.71 3.00 o 1 6 5 70.62 70.76 5.79 o 2 6 5 133.04 134.50 9.62 o 3 6 5 7.11 5.43 3.74 o 4 6 5 107.03 107.35 9.10 o 5 6 5 60.43 66.71 9.07 o 6 6 5 67.01 88.18 11.70 o 7 6 5 2.91 -13.18 13.18 o -6 7 5 32.86 36.50 9.80 o -5 7 5 10.47 1.83 5.17 o -4 7 5 21.09 21.65 6.42 o -3 7 5 137.57 146.56 18.44 o -2 7 5 12.43 20.74 6.96 o -1 7 5 49.16 51.29 6.93 o 0 7 5 26.78 34.72 6.39 o 1 7 5 49.08 45.33 6.49 o 2 7 5 12.44 7.38 4.71 o 3 7 5 137.92 101.53 14.27 o 4 7 5 21.09 30.85 13.21 o 5 7 5 10.50 9.40 10.11 o 6 7 5 32.82 48.41 12.58 o -7 5 6 10.24 14.01 12.54 o -6 5 6 35.30 28.95 11.09 o -5 5 6 1.69 4.83 7.99 o -4 5 6 42.31 41.28 8.44 o -3 5 6 89.15 77.61 11.48 o -2 5 6 52.68 51.14 6.21 o -1 5 6 52.39 50.20 5.59 o 0 5 6 11.33 7.27 2.86 o 1 5 6 52.57 46.85 5.05 o 2 5 6 52.61 54.36 7.13 o 3 5 6 89.04 86.08 13.20 o 4 5 6 42.43 28.90 11.89 o 5 5 6 1.73 -1.57 8.70 o 6 5 6 35.32 42.75 15.96 o 7 5 6 10.17 24.12 16.26 o -6 6 6 10.84 25.67 11.49 o -5 6 6 13.14 26.33 13.67 o -4 6 6 49.44 57.18 9.06 o -3 6 6 58.00 65.21 7.97 o -2 6 6 38.99 39.10 6.08 o -1 6 6 90.01 87.18 6.48 o 0 6 6 1.44 5.72 3.30 o 1 6 6 89.79 83.04 6.39 o 2 6 6 38.93 43.68 6.05 o 3 6 6 57.90 61.95 8.10 o 4 6 6 49.54 51.43 8.11 o 5 6 6 13.16 26.87 9.87 o 6 6 6 10.85 47.57 20.76 o -5 7 6 44.56 22.85 9.90 o -4 7 6 66.02 74.66 11.82 o -3 7 6 14.25 12.65 5.10 o -2 7 6 14.55 18.51 4.99 o -1 7 6 89.35 91.75 7.13 o 0 7 6 2.32 2.46 3.43 o 1 7 6 89.27 105.63 7.75 o 2 7 6 14.61 8.56 4.57 o 3 7 6 14.12 5.88 4.89 o 4 7 6 66.20 67.33 10.14 o 5 7 6 44.50 48.81 11.58 o -4 8 6 22.50 36.46 24.34 o -3 8 6 4.52 -6.53 7.92 o -2 8 6 59.47 64.48 18.26 o 2 8 6 59.35 48.85 16.45 o 3 8 6 4.49 13.84 19.79 o 4 8 6 22.51 32.78 9.88 o -2 6 7 90.27 96.28 18.73 o -1 6 7 54.62 43.87 12.46 o 1 6 7 54.71 35.21 12.20 o 2 6 7 90.29 102.78 21.55 o 3 6 7 1.51 -8.50 12.67 o 4 6 7 16.24 4.17 11.78 o -4 7 7 19.29 5.89 9.82 o -3 7 7 1.47 5.10 7.80 o -2 7 7 30.89 28.24 8.42 o -1 7 7 1.47 4.00 7.35 o 0 7 7 14.87 15.88 6.46 o 1 7 7 1.51 3.47 4.55 o 2 7 7 30.79 23.92 9.53 o 3 7 7 1.49 10.07 8.42 o 4 7 7 19.44 15.38 12.42 o 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