#------------------------------------------------------------------------------ #$Date: 2020-11-07 07:18:04 +0200 (Sat, 07 Nov 2020) $ #$Revision: 259030 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/36/2243672.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_2243672 _cell_angle_alpha 90.000 _cell_angle_beta 100.524 _cell_angle_gamma 90.000 _cell_length_a 17.8114 _cell_length_b 8.9398 _cell_length_c 18.0245 _exptl_crystal_F_000 1432.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file pk26501sup2.hkl _cod_data_source_block 1 _shelx_title ' 160122_off6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.48 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 2248.02 2309.60 32.49 o 4 0 0 31770.47 33811.04 878.62 o 5 0 0 149.42 109.98 6.69 o 6 0 0 82084.12 87080.09 3406.67 o 7 0 0 8.16 28.84 4.86 o 8 0 0 501.67 597.00 20.97 o 9 0 0 1107.18 1081.87 22.57 o 10 0 0 685.17 665.28 26.07 o 11 0 0 489.83 462.02 15.87 o 12 0 0 7799.13 8197.52 195.92 o 13 0 0 101.20 156.62 12.60 o 14 0 0 9499.66 9096.56 237.50 o 15 0 0 1546.71 1513.20 48.25 o 16 0 0 2841.45 2679.58 90.97 o 17 0 0 3937.05 4100.65 103.88 o 18 0 0 575.68 656.68 48.47 o 19 0 0 1251.49 1237.80 46.49 o 20 0 0 1479.59 1584.33 82.23 o 21 0 0 61.05 58.06 23.04 o 22 0 0 12.29 9.40 22.68 o 2 1 0 20.60 86.17 2.41 o 3 1 0 1206.57 1257.71 11.73 o 4 1 0 10962.30 11363.59 149.82 o 5 1 0 3892.87 3958.18 43.58 o 6 1 0 1295.73 1347.68 14.96 o 7 1 0 18.92 10.26 3.25 o 8 1 0 198.49 231.15 8.72 o 9 1 0 156.57 134.66 7.26 o 10 1 0 224.54 268.42 14.56 o 11 1 0 3610.67 3645.97 54.71 o 12 1 0 69.53 74.72 7.05 o 13 1 0 8047.63 7808.53 132.81 o 14 1 0 139.78 146.29 13.03 o 15 1 0 2724.96 2580.45 45.26 o 16 1 0 1202.08 1245.45 40.74 o 17 1 0 1582.81 1575.55 34.56 o 18 1 0 1578.34 1621.24 47.99 o 19 1 0 224.27 210.75 24.14 o 20 1 0 230.24 274.97 17.77 o 21 1 0 86.92 60.84 20.18 o 22 1 0 131.94 103.04 15.27 o 0 2 0 15029.87 16244.60 457.86 o 1 2 0 20.97 17.96 2.83 o 2 2 0 30924.44 34626.32 522.60 o 3 2 0 1297.87 1060.00 17.80 o 4 2 0 81748.80 85879.34 2939.07 o 5 2 0 18100.56 18135.13 278.63 o 6 2 0 1234.89 1357.57 24.19 o 7 2 0 2597.54 2453.46 36.60 o 8 2 0 1659.02 1529.65 30.94 o 9 2 0 1170.55 1149.87 19.45 o 10 2 0 16478.04 16100.18 272.14 o 11 2 0 83.05 106.10 8.58 o 12 2 0 9251.44 9102.79 151.61 o 13 2 0 56.93 60.83 11.09 o 14 2 0 1713.77 1753.07 33.78 o 15 2 0 4.84 12.19 8.47 o 16 2 0 2277.52 2409.33 53.98 o 17 2 0 1.98 12.93 9.71 o 18 2 0 354.87 355.17 19.68 o 19 2 0 317.51 326.48 23.51 o 20 2 0 605.61 632.86 32.89 o 21 2 0 1142.06 1134.13 40.11 o 22 2 0 19.86 7.78 12.70 o 1 3 0 1732.38 2264.46 24.39 o 2 3 0 42.39 18.35 2.90 o 3 3 0 11745.00 12182.95 159.37 o 4 3 0 73.46 118.95 7.13 o 5 3 0 13335.60 14227.09 182.74 o 6 3 0 184.34 202.08 5.52 o 7 3 0 581.81 699.59 16.24 o 8 3 0 1955.35 1798.76 25.91 o 9 3 0 626.59 409.09 10.49 o 10 3 0 147.76 158.09 6.68 o 11 3 0 4557.97 4404.35 66.67 o 12 3 0 7.25 10.64 5.52 o 13 3 0 839.94 813.62 31.94 o 14 3 0 785.11 728.28 22.61 o 15 3 0 658.50 629.48 26.68 o 16 3 0 295.79 315.70 16.46 o 17 3 0 867.23 882.21 30.72 o 18 3 0 24.76 37.22 13.16 o 19 3 0 9.39 10.24 10.05 o 20 3 0 575.55 554.26 32.23 o 21 3 0 5.73 5.38 10.38 o 0 4 0 7492.35 6373.42 95.07 o 1 4 0 1017.83 1070.72 15.44 o 2 4 0 9877.62 10709.51 148.09 o 3 4 0 320.91 309.08 8.07 o 4 4 0 1899.54 2119.75 58.32 o 5 4 0 1191.11 1272.20 25.67 o 6 4 0 7.85 24.98 3.51 o 7 4 0 1119.92 1127.95 14.75 o 8 4 0 828.93 754.81 14.95 o 9 4 0 1075.12 1187.89 17.30 o 10 4 0 14.31 7.94 3.39 o 11 4 0 526.84 499.42 22.06 o 12 4 0 203.72 187.03 10.82 o 13 4 0 41.66 42.36 6.05 o 14 4 0 2747.11 2754.57 69.47 o 15 4 0 870.44 834.34 28.57 o 16 4 0 1479.06 1458.74 67.83 o 17 4 0 1466.12 1400.62 62.55 o 18 4 0 846.89 829.45 54.03 o 19 4 0 117.50 92.24 15.27 o 20 4 0 463.31 472.25 38.23 o 21 4 0 39.39 30.31 11.20 o 1 5 0 20229.91 21755.09 342.72 o 2 5 0 1256.03 1448.71 21.33 o 3 5 0 204.65 306.11 10.78 o 4 5 0 1076.17 1057.23 19.35 o 5 5 0 1839.88 2074.23 57.04 o 6 5 0 19.17 57.67 4.79 o 7 5 0 993.68 878.64 25.44 o 8 5 0 116.92 111.93 7.38 o 9 5 0 848.20 839.44 21.04 o 10 5 0 596.36 594.52 19.51 o 11 5 0 17.81 21.17 3.98 o 12 5 0 43.34 50.86 7.90 o 13 5 0 1567.43 1494.50 48.97 o 14 5 0 39.04 24.94 5.39 o 15 5 0 1591.06 1442.24 92.41 o 16 5 0 334.19 288.42 24.54 o 17 5 0 24.15 17.77 10.53 o 18 5 0 55.00 46.58 10.20 o 19 5 0 3.81 -2.94 9.42 o 20 5 0 42.15 0.26 17.91 o 0 6 0 614.35 583.29 15.37 o 1 6 0 833.73 937.75 14.75 o 2 6 0 419.23 488.92 13.07 o 3 6 0 3632.22 3757.16 54.40 o 4 6 0 297.74 301.61 11.64 o 5 6 0 608.70 572.71 23.30 o 6 6 0 235.94 246.33 27.12 o 7 6 0 34.85 58.68 9.30 o 8 6 0 415.50 522.76 29.04 o 9 6 0 183.71 147.41 16.09 o 10 6 0 1311.16 1269.88 43.54 o 11 6 0 281.78 287.94 17.12 o 12 6 0 1565.70 1520.14 75.90 o 13 6 0 206.23 205.02 12.98 o 14 6 0 820.08 779.06 55.50 o 15 6 0 3.27 -4.59 5.91 o 16 6 0 206.33 149.31 15.68 o 17 6 0 172.90 121.56 42.69 o 18 6 0 51.19 55.33 26.08 o 19 6 0 19.55 -3.72 24.74 o 1 7 0 0.91 11.35 5.00 o 2 7 0 804.92 815.36 15.83 o 3 7 0 2672.33 3021.48 45.62 o 4 7 0 1032.12 948.43 21.30 o 5 7 0 337.81 390.22 14.19 o 6 7 0 1100.21 1170.84 48.58 o 7 7 0 1929.62 2070.73 47.45 o 8 7 0 78.98 63.09 11.36 o 9 7 0 1307.68 1278.28 78.98 o 10 7 0 96.72 87.29 11.09 o 11 7 0 826.87 777.17 37.06 o 12 7 0 6.39 6.24 7.03 o 13 7 0 201.09 171.98 23.41 o 14 7 0 0.12 1.67 13.62 o 15 7 0 85.58 80.25 25.80 o 16 7 0 8.95 -22.69 50.98 o 17 7 0 305.96 365.38 64.04 o 18 7 0 31.24 27.08 36.27 o 0 8 0 5609.82 6009.37 121.17 o 1 8 0 860.94 884.93 19.23 o 2 8 0 100.02 90.14 6.82 o 3 8 0 1442.67 1543.42 29.05 o 4 8 0 373.12 416.76 24.41 o 5 8 0 54.96 49.98 7.08 o 6 8 0 69.45 91.48 10.81 o 7 8 0 40.01 61.77 9.57 o 8 8 0 440.01 467.03 38.76 o 9 8 0 114.84 115.40 15.51 o 10 8 0 476.27 423.36 93.71 o 11 8 0 1.41 5.35 8.06 o 12 8 0 0.80 -20.59 44.23 o 13 8 0 42.05 36.54 31.58 o 14 8 0 8.68 11.57 23.20 o 15 8 0 43.49 63.84 37.64 o 16 8 0 5.44 -13.40 31.85 o 1 9 0 137.84 115.42 9.70 o 2 9 0 0.25 -3.28 5.71 o 3 9 0 1635.85 1635.10 35.71 o 4 9 0 291.90 323.51 15.09 o 5 9 0 129.62 123.31 12.13 o 6 9 0 234.44 217.40 24.01 o 7 9 0 124.86 112.50 13.47 o 8 9 0 0.16 -4.14 6.58 o 9 9 0 1227.22 1361.06 72.95 o 10 9 0 119.99 133.59 38.59 o 11 9 0 465.20 626.30 106.30 o 12 9 0 1.45 -9.24 27.01 o 13 9 0 324.73 374.23 98.18 o 14 9 0 128.98 102.10 45.08 o 0 10 0 613.13 649.95 29.10 o 1 10 0 6.81 4.49 8.32 o 2 10 0 440.69 465.94 15.32 o 3 10 0 71.52 73.31 8.42 o 4 10 0 92.01 86.55 10.78 o 5 10 0 83.90 69.97 12.13 o 6 10 0 35.30 41.63 18.00 o 7 10 0 13.60 10.90 13.80 o 8 10 0 14.46 -18.65 20.75 o 9 10 0 74.26 65.61 33.58 o 10 10 0 1.68 14.39 22.67 o 11 10 0 65.76 140.80 45.11 o 1 11 0 1329.93 1336.89 33.00 o 2 11 0 6.93 2.84 7.11 o 3 11 0 1.88 -12.26 12.26 o 4 11 0 124.54 53.50 29.78 o 5 11 0 74.30 36.89 16.65 o 6 11 0 10.79 16.88 19.05 o 7 11 0 624.66 695.59 37.44 o -22 1 1 704.72 739.87 32.63 o -21 1 1 116.39 97.47 11.89 o -20 1 1 175.78 157.67 15.63 o -19 1 1 11.32 23.46 12.14 o -18 1 1 161.09 139.10 14.79 o -17 1 1 2805.28 2853.56 56.24 o -16 1 1 48.41 71.67 11.89 o -15 1 1 2109.08 2392.03 47.00 o -14 1 1 1281.77 1271.83 26.38 o -13 1 1 978.04 954.97 22.38 o -12 1 1 1528.24 1604.22 28.66 o -11 1 1 2893.64 3110.39 48.82 o -10 1 1 17.83 14.79 4.16 o -9 1 1 5930.75 6241.94 87.03 o -8 1 1 138.35 86.81 6.80 o -7 1 1 23.38 85.35 5.12 o -6 1 1 4.24 9.95 2.46 o -5 1 1 10188.25 10609.48 136.50 o -4 1 1 4900.92 5472.88 73.46 o -3 1 1 28788.35 29742.01 1110.78 o -2 1 1 3003.72 3191.57 62.73 o 2 1 1 1886.77 1848.17 29.20 o 3 1 1 61393.17 67084.95 1634.18 o 4 1 1 123.55 139.43 4.32 o 5 1 1 308.19 378.27 8.32 o 6 1 1 6526.31 6372.97 109.62 o 7 1 1 7630.37 7170.36 97.66 o 8 1 1 120.16 92.69 9.55 o 9 1 1 500.55 555.96 14.89 o 10 1 1 2661.84 2527.11 37.02 o 11 1 1 1205.91 1163.95 26.10 o 12 1 1 249.94 247.29 13.61 o 13 1 1 587.57 596.05 19.29 o 14 1 1 894.92 1019.40 24.14 o 15 1 1 2998.11 2816.76 56.46 o 16 1 1 1597.36 1460.66 45.38 o 17 1 1 59.96 52.57 9.88 o 18 1 1 345.75 311.50 26.95 o 19 1 1 36.79 36.34 13.01 o 20 1 1 967.38 1038.61 38.01 o 21 1 1 49.35 24.21 13.84 o 22 1 1 239.55 245.70 21.91 o -22 2 1 473.35 436.79 48.85 o -21 2 1 45.26 44.83 10.89 o -20 2 1 144.58 163.65 18.19 o -19 2 1 514.53 558.75 25.15 o -18 2 1 261.75 282.38 17.94 o -17 2 1 453.38 470.16 18.76 o -16 2 1 1231.02 1253.57 35.98 o -15 2 1 136.33 179.88 13.83 o -14 2 1 105.75 119.06 9.61 o -13 2 1 217.89 182.14 16.80 o -12 2 1 12.37 8.89 6.72 o -11 2 1 720.15 666.36 14.86 o -10 2 1 102.10 53.14 6.38 o -9 2 1 8.88 9.16 4.31 o -8 2 1 611.32 632.90 12.66 o -7 2 1 2538.43 2736.64 48.61 o -6 2 1 205.38 303.86 7.68 o -5 2 1 9550.66 9645.68 163.30 o -4 2 1 6411.25 7273.78 167.39 o -3 2 1 286.75 318.65 10.05 o -2 2 1 5987.70 6261.45 69.43 o -1 2 1 91.72 164.52 28.40 o 0 2 1 522.69 592.14 9.15 o 1 2 1 794.83 1020.45 10.88 o 2 2 1 11651.35 12122.83 130.36 o 3 2 1 410.37 481.45 10.38 o 4 2 1 17219.96 16885.65 422.85 o 5 2 1 4564.32 4788.21 57.39 o 6 2 1 261.37 284.75 7.41 o 7 2 1 2119.12 2273.90 36.38 o 8 2 1 2260.06 2220.95 31.72 o 9 2 1 572.20 667.34 17.86 o 10 2 1 1903.79 1777.39 34.95 o 11 2 1 2.08 3.94 4.40 o 12 2 1 672.65 520.79 13.57 o 13 2 1 89.11 109.62 9.02 o 14 2 1 210.25 180.67 11.23 o 15 2 1 512.48 508.49 18.90 o 16 2 1 305.39 325.21 20.01 o 17 2 1 516.25 544.26 21.36 o 18 2 1 142.79 127.60 14.85 o 19 2 1 210.83 197.78 19.34 o 20 2 1 153.49 105.11 16.83 o 21 2 1 68.50 58.53 15.54 o 22 2 1 161.69 101.46 27.13 o -22 3 1 219.45 214.33 18.42 o -21 3 1 226.88 200.52 18.09 o -20 3 1 140.10 97.55 17.01 o -19 3 1 314.25 353.92 18.89 o -18 3 1 14.31 10.57 7.63 o -17 3 1 1003.84 992.02 32.27 o -16 3 1 204.50 189.89 16.69 o -15 3 1 108.09 95.19 10.78 o -14 3 1 2402.16 2362.34 47.74 o -13 3 1 5189.41 5214.55 85.19 o -12 3 1 4954.21 4736.43 73.04 o -11 3 1 1243.23 1275.89 24.81 o -10 3 1 538.92 492.78 12.58 o -9 3 1 258.75 219.77 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333.78 25.94 o -17 4 1 16.37 9.71 8.34 o -16 4 1 64.33 53.17 12.99 o -15 4 1 444.21 487.72 21.62 o -14 4 1 1264.32 1275.85 35.28 o -13 4 1 1664.72 1609.27 49.01 o -12 4 1 1102.30 1168.76 23.61 o -11 4 1 2343.51 2138.97 64.07 o -10 4 1 256.46 189.80 10.03 o -9 4 1 2046.81 1968.79 39.36 o -8 4 1 80.24 75.42 6.37 o -7 4 1 140.52 92.93 7.15 o -6 4 1 28.84 4.99 3.54 o -5 4 1 231.46 263.73 7.29 o -4 4 1 522.16 539.43 15.02 o -3 4 1 1484.23 1658.70 20.65 o -2 4 1 64.61 35.92 3.98 o -1 4 1 4245.05 4582.10 50.34 o 0 4 1 2296.16 2552.80 30.30 o 1 4 1 5437.00 5661.22 105.80 o 2 4 1 452.61 409.31 9.33 o 3 4 1 7460.31 8196.77 88.13 o 4 4 1 2538.73 2325.70 33.16 o 5 4 1 4384.12 4080.64 91.27 o 6 4 1 458.69 420.95 9.71 o 7 4 1 5.77 12.56 4.03 o 8 4 1 1509.11 1491.47 24.28 o 9 4 1 3105.10 3135.12 72.67 o 10 4 1 2.12 10.74 4.11 o 11 4 1 5722.13 5378.79 121.65 o 12 4 1 532.00 517.37 13.95 o 13 4 1 133.11 115.65 18.48 o 14 4 1 364.62 351.32 18.97 o 15 4 1 257.01 229.77 14.36 o 16 4 1 157.78 151.71 13.36 o 17 4 1 1719.00 1576.37 55.59 o 18 4 1 260.79 264.04 21.98 o 19 4 1 402.06 383.81 22.43 o 20 4 1 116.78 106.15 18.20 o 21 4 1 11.73 14.62 14.63 o -20 5 1 20.39 40.15 39.19 o -19 5 1 1037.70 1170.96 165.09 o -18 5 1 12.89 16.10 9.02 o -17 5 1 3441.89 3145.27 299.02 o -16 5 1 287.73 270.50 27.62 o -15 5 1 2929.47 2981.88 161.72 o -14 5 1 476.18 503.49 26.69 o -13 5 1 262.94 279.24 29.49 o -12 5 1 1029.63 1079.79 33.10 o -11 5 1 30.25 17.12 5.73 o -10 5 1 1783.73 1801.33 51.40 o -9 5 1 623.04 719.80 18.72 o -8 5 1 379.71 330.92 11.20 o -7 5 1 9.58 4.24 3.41 o -6 5 1 179.77 123.15 13.14 o -5 5 1 12.99 24.41 4.42 o -4 5 1 808.53 846.20 15.72 o -3 5 1 7407.37 7566.98 93.68 o -2 5 1 6289.07 6860.80 82.21 o -1 5 1 9277.54 10285.48 127.08 o 0 5 1 16777.61 18713.36 325.68 o 1 5 1 917.48 1093.32 19.85 o 2 5 1 7520.26 7839.54 116.80 o 3 5 1 2039.13 2051.73 35.67 o 4 5 1 2564.15 2187.11 59.78 o 5 5 1 2070.95 1945.82 75.85 o 6 5 1 174.20 188.08 8.14 o 7 5 1 688.49 794.90 19.44 o 8 5 1 134.18 133.87 6.98 o 9 5 1 144.30 116.49 6.78 o 10 5 1 160.48 175.26 14.23 o 11 5 1 1252.59 1140.87 30.10 o 12 5 1 355.54 355.14 14.74 o 13 5 1 1367.67 1253.21 29.34 o 14 5 1 1318.95 1123.68 40.53 o 15 5 1 651.38 567.25 39.17 o 16 5 1 2822.38 2553.41 117.62 o 17 5 1 55.25 9.25 10.77 o 18 5 1 866.76 768.14 59.45 o 19 5 1 304.93 277.88 20.60 o 20 5 1 421.22 396.89 51.76 o -19 6 1 572.12 707.76 67.07 o -18 6 1 1110.87 1273.90 105.95 o -17 6 1 52.96 58.79 58.14 o -16 6 1 1368.58 1232.02 98.93 o -15 6 1 2198.65 2101.05 160.36 o -14 6 1 9.18 1.86 7.67 o -13 6 1 709.23 721.32 53.37 o -12 6 1 18.07 31.03 6.28 o -11 6 1 300.65 333.95 17.63 o -10 6 1 961.93 959.51 39.84 o -9 6 1 1422.45 1462.06 92.32 o -8 6 1 7.03 -4.58 5.44 o -7 6 1 236.97 195.14 23.42 o -6 6 1 1116.73 1036.20 42.86 o -5 6 1 88.98 92.17 5.63 o -4 6 1 4725.60 5214.87 66.09 o -3 6 1 3175.24 3497.84 44.04 o -2 6 1 7104.72 7633.55 93.56 o -1 6 1 9171.38 9591.67 133.56 o 0 6 1 977.60 1138.63 16.14 o 1 6 1 8186.47 8744.77 135.84 o 2 6 1 218.02 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