#------------------------------------------------------------------------------ #$Date: 2021-08-24 04:55:41 +0300 (Tue, 24 Aug 2021) $ #$Revision: 268181 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022425.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_2022425 _cell_angle_alpha 90.000 _cell_angle_beta 90.938 _cell_angle_gamma 90.000 _cell_length_a 14.4086 _cell_length_b 9.4944 _cell_length_c 18.7450 _exptl_crystal_F_000 1036.00 _reflns_d_resolution_high 0.7872 _cod_data_source_file yo30805sup5.hkl _cod_data_source_block 5 _shelx_title ' char469 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.66 _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 3738.43 3861.95 97.39 o 4 0 0 333.53 337.47 29.18 o 6 0 0 6622.09 6365.41 123.43 o 8 0 0 9648.03 8843.71 214.06 o 10 0 0 8674.53 8299.87 173.32 o 12 0 0 1814.84 1671.43 90.13 o 14 0 0 1483.27 1398.88 91.29 o 16 0 0 389.40 371.24 124.23 o 18 0 0 10.09 -68.13 68.13 o 1 1 0 11217.64 12110.21 93.94 o 2 1 0 1975.41 2129.52 37.42 o 3 1 0 382.05 366.77 26.36 o 4 1 0 311.10 322.47 20.47 o 5 1 0 1327.04 1338.98 37.47 o 6 1 0 223.00 266.12 22.83 o 7 1 0 3084.45 3162.11 60.51 o 8 1 0 4.13 -6.78 19.07 o 9 1 0 2831.12 2922.29 67.18 o 10 1 0 473.35 492.17 42.14 o 11 1 0 3313.73 3245.81 74.91 o 12 1 0 873.70 994.05 51.28 o 13 1 0 0.88 -4.94 27.29 o 14 1 0 52.98 3.63 29.46 o 15 1 0 262.19 268.81 46.42 o 16 1 0 130.09 124.78 44.10 o 17 1 0 161.57 35.31 58.79 o 18 1 0 10.68 -57.67 57.67 o 0 2 0 14.55 16.47 16.05 o 1 2 0 2248.02 2478.29 36.60 o 2 2 0 7616.85 7500.76 80.44 o 3 2 0 0.94 19.84 12.65 o 4 2 0 0.76 5.97 13.48 o 5 2 0 251.75 280.67 25.68 o 6 2 0 15404.39 15805.29 165.89 o 7 2 0 900.65 908.24 34.48 o 8 2 0 8017.41 8025.08 104.51 o 9 2 0 386.24 463.13 35.48 o 10 2 0 261.64 344.70 34.49 o 11 2 0 0.54 -9.33 22.27 o 12 2 0 427.18 370.72 36.97 o 13 2 0 27.95 -26.00 28.31 o 14 2 0 96.88 126.61 37.47 o 15 2 0 65.62 39.20 39.55 o 16 2 0 806.29 896.43 68.76 o 17 2 0 20.42 -18.59 41.00 o 18 2 0 159.55 -59.22 96.06 o 1 3 0 1074.83 1060.91 30.74 o 2 3 0 14.71 46.96 14.17 o 3 3 0 3300.65 3471.07 52.15 o 4 3 0 2738.04 2751.41 46.27 o 5 3 0 355.04 428.55 23.35 o 6 3 0 1965.29 2272.18 46.34 o 7 3 0 4705.88 4626.39 71.19 o 8 3 0 673.30 726.45 43.42 o 9 3 0 1577.44 1572.81 47.54 o 10 3 0 1639.07 1550.79 50.76 o 11 3 0 0.66 -12.92 28.77 o 12 3 0 34.33 38.06 30.65 o 13 3 0 95.13 67.57 32.98 o 14 3 0 62.25 88.54 39.17 o 15 3 0 1.48 5.64 37.31 o 16 3 0 171.49 157.80 61.44 o 17 3 0 211.65 154.66 63.78 o 0 4 0 1768.22 1502.80 48.53 o 1 4 0 1329.74 1451.65 35.86 o 2 4 0 3347.15 3350.20 59.34 o 3 4 0 318.18 305.12 22.26 o 4 4 0 394.33 420.41 24.20 o 5 4 0 1050.75 1209.26 64.80 o 6 4 0 1575.13 1620.34 41.60 o 7 4 0 523.11 566.28 40.81 o 8 4 0 401.98 398.41 34.77 o 9 4 0 239.90 258.15 26.57 o 10 4 0 649.34 662.83 37.46 o 11 4 0 14.79 9.28 31.37 o 12 4 0 16.85 -27.27 27.27 o 13 4 0 242.70 324.63 70.58 o 14 4 0 541.15 608.44 66.58 o 15 4 0 0.46 -25.35 50.74 o 16 4 0 137.02 175.37 79.70 o 17 4 0 43.90 -23.76 59.59 o 1 5 0 1604.54 1552.06 41.74 o 2 5 0 2878.17 2751.94 53.06 o 3 5 0 228.89 210.03 22.23 o 4 5 0 2871.62 2716.17 52.86 o 5 5 0 871.02 943.88 36.48 o 6 5 0 44.95 47.75 18.43 o 7 5 0 178.11 147.84 26.10 o 8 5 0 194.97 233.18 25.30 o 9 5 0 304.28 355.59 34.50 o 10 5 0 811.65 901.52 49.80 o 11 5 0 19.79 75.60 34.77 o 12 5 0 975.74 1055.06 76.25 o 13 5 0 104.43 44.10 54.79 o 14 5 0 6.78 -52.90 52.90 o 15 5 0 270.19 302.66 105.04 o 16 5 0 471.86 530.32 85.83 o 0 6 0 1.96 -28.18 28.18 o 1 6 0 41.87 46.37 21.00 o 2 6 0 70.02 56.79 19.94 o 3 6 0 1484.34 1424.84 45.04 o 4 6 0 0.28 -13.89 17.76 o 5 6 0 1203.65 1265.17 43.53 o 6 6 0 258.74 242.24 25.42 o 7 6 0 119.94 126.09 32.20 o 8 6 0 434.09 441.67 43.60 o 9 6 0 5.02 -29.93 29.93 o 10 6 0 23.19 49.50 47.35 o 11 6 0 277.03 181.29 81.54 o 12 6 0 9.72 -13.90 65.07 o 13 6 0 211.79 100.93 80.40 o 14 6 0 44.36 62.31 60.79 o 15 6 0 38.40 66.72 72.76 o 1 7 0 214.25 239.06 31.68 o 2 7 0 1084.23 1123.16 56.27 o 3 7 0 262.96 255.49 30.42 o 4 7 0 3107.98 3039.89 65.48 o 5 7 0 805.59 815.91 49.59 o 6 7 0 174.51 153.87 30.07 o 7 7 0 316.46 364.45 42.30 o 8 7 0 76.71 75.30 33.66 o 9 7 0 47.29 75.91 40.72 o 10 7 0 1196.73 1341.35 103.86 o 11 7 0 298.82 348.77 71.47 o 12 7 0 504.38 486.30 80.45 o 13 7 0 24.86 -24.28 56.26 o 14 7 0 78.76 55.40 64.95 o 0 8 0 3485.67 3490.65 116.88 o 1 8 0 231.77 224.80 32.63 o 2 8 0 200.62 232.46 35.97 o 3 8 0 291.21 313.29 36.31 o 4 8 0 4.64 54.87 27.28 o 5 8 0 3116.96 3134.74 80.32 o 6 8 0 219.77 222.77 48.36 o 7 8 0 87.17 76.42 40.85 o 8 8 0 97.72 117.83 45.30 o 9 8 0 368.06 287.39 66.52 o 10 8 0 82.53 104.45 60.50 o 11 8 0 35.79 -9.30 56.37 o 12 8 0 132.20 -56.93 56.93 o 13 8 0 36.19 -15.46 58.70 o 1 9 0 4.85 -6.04 28.11 o 2 9 0 298.72 288.16 37.77 o 3 9 0 7.70 -10.53 28.12 o 4 9 0 999.98 1091.59 58.99 o 5 9 0 146.25 133.01 44.94 o 6 9 0 946.51 936.15 76.73 o 7 9 0 164.15 179.06 54.10 o 8 9 0 55.86 82.79 46.15 o 9 9 0 19.81 74.28 58.93 o 10 9 0 388.35 275.48 86.94 o 11 9 0 20.39 -45.87 59.16 o 12 9 0 78.92 92.23 68.16 o 0 10 0 779.37 946.96 83.12 o 1 10 0 479.89 518.34 55.56 o 2 10 0 18.26 42.25 36.77 o 3 10 0 762.52 802.09 60.91 o 4 10 0 45.13 36.12 39.27 o 5 10 0 97.64 86.63 57.17 o 6 10 0 138.14 134.30 62.21 o 7 10 0 46.35 36.26 49.96 o 8 10 0 530.51 427.23 79.78 o 9 10 0 3.25 -48.40 53.24 o 10 10 0 15.71 -53.26 53.26 o 1 11 0 1.02 21.84 35.01 o 2 11 0 797.91 854.20 104.08 o 3 11 0 26.31 45.81 51.19 o 4 11 0 72.63 88.58 48.34 o 5 11 0 1.44 36.04 60.05 o 6 11 0 119.61 93.92 62.36 o 7 11 0 3.30 -34.63 66.21 o 0 12 0 93.60 165.04 74.84 o 1 12 0 345.67 335.41 107.25 o -17 0 1 255.45 185.62 116.28 o -15 0 1 909.76 1099.80 169.60 o -13 0 1 322.01 314.69 53.71 o -11 0 1 11594.46 11476.27 225.11 o -9 0 1 3544.24 3493.25 99.10 o -7 0 1 995.04 1006.61 61.85 o -5 0 1 237.17 263.21 30.75 o -3 0 1 7928.69 8087.37 160.60 o -1 0 1 67943.89 66474.54 1677.10 o 1 0 1 2388.15 2404.06 40.66 o 3 0 1 1882.42 2193.97 91.81 o 5 0 1 1634.86 1777.68 107.37 o 7 0 1 2245.43 2348.61 73.74 o 9 0 1 1106.38 1163.54 76.78 o 11 0 1 152.13 180.22 42.71 o 13 0 1 180.63 228.71 48.80 o 15 0 1 836.67 806.05 118.09 o 17 0 1 28.96 -75.84 75.84 o -18 1 1 0.58 -47.94 59.70 o -17 1 1 105.52 171.64 64.42 o -16 1 1 50.53 5.57 50.88 o -15 1 1 58.71 6.75 40.81 o -14 1 1 217.67 289.14 39.00 o -13 1 1 8.49 -26.57 26.57 o -12 1 1 260.05 249.29 34.26 o -11 1 1 311.35 294.49 32.84 o -10 1 1 1011.42 1005.60 46.12 o -9 1 1 531.49 516.73 34.06 o -8 1 1 5845.04 5565.46 88.15 o -7 1 1 1144.62 1184.86 41.23 o -6 1 1 92.09 31.09 18.32 o -5 1 1 739.81 877.11 31.43 o -4 1 1 88.00 108.84 16.53 o -3 1 1 5696.17 5896.54 72.12 o -2 1 1 19999.36 20595.34 188.87 o -1 1 1 1930.37 1966.59 34.66 o 0 1 1 48730.64 49935.04 367.70 o 1 1 1 19.61 -5.32 5.32 o 2 1 1 4797.98 4852.46 54.18 o 3 1 1 170.30 190.28 12.62 o 4 1 1 3109.40 3076.60 45.38 o 5 1 1 2.19 25.87 16.87 o 6 1 1 14875.29 15312.47 171.83 o 7 1 1 163.59 215.28 23.41 o 8 1 1 10271.36 10170.53 131.63 o 9 1 1 1346.44 1422.07 49.17 o 10 1 1 3673.20 3408.83 72.21 o 11 1 1 265.54 329.33 59.92 o 12 1 1 171.23 212.22 36.98 o 13 1 1 599.04 561.05 41.03 o 14 1 1 1428.55 1474.07 68.48 o 15 1 1 27.57 7.93 37.79 o 16 1 1 1309.76 1257.73 86.38 o 17 1 1 6.35 22.09 48.43 o 18 1 1 117.38 108.69 132.17 o -18 2 1 243.51 340.41 95.12 o -17 2 1 119.89 105.35 57.71 o -16 2 1 35.43 55.41 43.78 o -15 2 1 96.39 142.49 42.93 o -14 2 1 39.01 19.78 53.69 o -13 2 1 373.22 433.00 43.32 o -12 2 1 1435.85 1549.24 63.86 o -11 2 1 330.51 412.81 36.41 o -10 2 1 1387.76 1373.41 51.58 o -9 2 1 2063.18 2114.35 55.44 o -8 2 1 1214.56 1352.21 45.60 o -7 2 1 1338.13 1468.45 43.58 o -6 2 1 366.22 427.27 24.31 o -5 2 1 32609.70 34562.60 325.46 o -4 2 1 445.17 385.94 20.46 o -3 2 1 19478.54 18927.95 182.06 o -2 2 1 429.80 576.25 20.23 o -1 2 1 10956.26 11336.48 99.14 o 0 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2170.81 2272.88 39.40 o -1 3 1 1.70 3.28 12.90 o 0 3 1 4895.88 4774.07 62.40 o 1 3 1 1.70 9.40 13.59 o 2 3 1 3779.36 3705.67 52.80 o 3 3 1 1324.76 1366.69 31.52 o 4 3 1 353.68 422.05 21.62 o 5 3 1 1290.77 1236.03 41.60 o 6 3 1 9810.94 10100.09 117.76 o 7 3 1 6579.25 6995.15 92.82 o 8 3 1 3781.27 3599.70 63.62 o 9 3 1 194.88 240.61 24.93 o 10 3 1 66.83 36.80 20.60 o 11 3 1 1071.12 1019.70 51.92 o 12 3 1 50.21 28.17 29.74 o 13 3 1 138.89 102.90 32.60 o 14 3 1 696.55 721.25 53.23 o 15 3 1 4.26 -42.82 42.82 o 16 3 1 715.50 746.39 130.30 o 17 3 1 65.51 104.98 66.11 o -17 4 1 139.38 51.43 62.60 o -16 4 1 114.05 103.74 62.36 o -15 4 1 112.40 117.73 49.49 o -14 4 1 7.83 -32.50 68.28 o -13 4 1 30.55 50.76 45.51 o -12 4 1 661.16 818.27 96.70 o -11 4 1 382.96 525.98 41.64 o -10 4 1 2048.23 2044.95 63.54 o -9 4 1 1017.51 1066.80 42.77 o -8 4 1 89.13 83.34 20.45 o -7 4 1 29.07 62.27 20.10 o -6 4 1 532.06 532.04 32.34 o -5 4 1 348.98 364.89 23.22 o -4 4 1 899.23 795.92 30.19 o -3 4 1 2109.16 2201.25 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2331.66 2248.21 47.64 o -1 5 1 92.82 78.10 24.53 o 0 5 1 378.79 388.31 25.53 o 1 5 1 974.25 952.58 40.49 o 2 5 1 251.85 260.21 22.83 o 3 5 1 36.72 58.08 17.23 o 4 5 1 1727.84 1820.19 43.83 o 5 5 1 1730.89 1544.65 42.59 o 6 5 1 305.44 267.65 24.30 o 7 5 1 291.01 245.84 24.16 o 8 5 1 754.49 807.56 37.38 o 9 5 1 3.67 -17.81 23.99 o 10 5 1 61.32 72.07 29.81 o 11 5 1 21.34 27.16 28.72 o 12 5 1 211.64 222.38 46.43 o 13 5 1 240.21 165.03 65.12 o 14 5 1 469.15 458.06 77.57 o 15 5 1 241.67 105.50 77.64 o 16 5 1 21.20 102.06 67.36 o -15 6 1 211.01 164.85 70.77 o -14 6 1 213.76 210.71 75.20 o -13 6 1 25.39 -51.94 56.01 o -12 6 1 1162.99 1364.85 120.14 o -11 6 1 6.49 17.74 40.61 o -10 6 1 436.34 539.84 60.23 o -9 6 1 110.64 57.50 33.88 o -8 6 1 23.16 14.29 24.54 o -7 6 1 555.91 602.57 40.64 o -6 6 1 183.90 160.68 23.37 o -5 6 1 1494.55 1450.63 45.62 o -4 6 1 6026.33 6007.35 96.90 o -3 6 1 6.47 -16.32 18.24 o -2 6 1 3795.85 3781.60 74.43 o -1 6 1 2.25 -20.13 20.13 o 0 6 1 15.04 -1.67 19.18 o 1 6 1 399.23 485.68 30.28 o 2 6 1 1988.92 1897.38 49.14 o 3 6 1 145.97 191.45 23.37 o 4 6 1 350.93 389.41 27.85 o 5 6 1 814.95 781.21 36.51 o 6 6 1 1610.51 1642.63 62.69 o 7 6 1 178.73 191.07 25.11 o 8 6 1 183.60 201.19 31.88 o 9 6 1 5.87 -23.01 30.15 o 10 6 1 680.17 738.47 65.58 o 11 6 1 24.96 9.71 38.19 o 12 6 1 595.34 707.45 85.85 o 13 6 1 3.02 -62.50 68.36 o 14 6 1 55.02 13.47 58.85 o 15 6 1 71.27 152.59 76.22 o -14 7 1 37.77 36.24 63.19 o -13 7 1 248.11 204.02 85.89 o -12 7 1 108.16 142.86 64.10 o -11 7 1 441.23 339.47 71.51 o -10 7 1 105.67 -24.75 50.18 o -9 7 1 17.60 58.19 35.52 o -8 7 1 26.23 14.76 33.73 o -7 7 1 578.29 638.27 43.46 o -6 7 1 18.83 -13.86 25.22 o -5 7 1 1366.86 1463.37 58.75 o -4 7 1 495.92 572.16 43.34 o -3 7 1 1124.58 1141.87 51.43 o -2 7 1 77.21 59.54 23.52 o -1 7 1 223.07 219.17 28.01 o 0 7 1 433.23 385.52 33.73 o 1 7 1 216.48 203.34 26.57 o 2 7 1 889.55 948.54 64.25 o 3 7 1 1553.98 1517.37 51.80 o 4 7 1 24.18 22.09 23.74 o 5 7 1 86.24 89.05 24.00 o 6 7 1 31.67 33.95 27.41 o 7 7 1 13.20 4.63 28.92 o 8 7 1 235.75 260.06 47.78 o 9 7 1 13.09 -28.30 36.16 o 10 7 1 112.92 60.58 44.05 o 11 7 1 62.28 -49.75 49.75 o 12 7 1 5.03 -46.28 49.99 o 13 7 1 0.38 -35.62 51.14 o 14 7 1 110.14 5.92 62.02 o -13 8 1 170.38 150.67 70.77 o -12 8 1 118.16 136.31 65.64 o -11 8 1 129.17 125.38 60.79 o -10 8 1 1485.86 1507.79 114.91 o -9 8 1 37.07 -45.37 51.63 o -8 8 1 37.64 -12.54 40.49 o -7 8 1 44.91 73.49 36.27 o -6 8 1 1111.62 1181.97 63.51 o -5 8 1 359.06 381.79 38.34 o -4 8 1 2548.20 2639.77 83.88 o -3 8 1 2.79 25.15 26.13 o -2 8 1 5.32 -12.21 25.34 o -1 8 1 256.43 268.61 49.18 o 0 8 1 595.67 531.04 47.59 o 1 8 1 104.46 64.28 31.04 o 2 8 1 384.76 456.56 41.88 o 3 8 1 777.12 806.59 48.07 o 4 8 1 3270.12 3218.04 80.20 o 5 8 1 14.36 -5.81 31.14 o 6 8 1 104.16 118.74 43.00 o 7 8 1 14.30 12.17 56.85 o 8 8 1 151.56 96.50 52.54 o 9 8 1 0.91 -3.48 42.02 o 10 8 1 462.03 380.95 73.90 o 11 8 1 0.06 -15.97 55.17 o 12 8 1 164.20 185.40 66.72 o 13 8 1 1.51 -54.02 58.23 o -12 9 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