#------------------------------------------------------------------------------ #$Date: 2022-11-08 21:23:43 +0200 (Tue, 08 Nov 2022) $ #$Revision: 279108 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244209.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_2244209 _cell_angle_alpha 90.000 _cell_angle_beta 94.600 _cell_angle_gamma 90.000 _cell_length_a 10.2275 _cell_length_b 25.0468 _cell_length_c 12.7180 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7837 _cod_data_source_file hb80363sup4.hkl _cod_data_source_block 3 _shelx_title ' 3pic3_auto_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 419.35 _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 9559.19 9134.56 40.71 o 4 0 0 24202.08 23964.51 287.72 o 6 0 0 14988.92 14322.21 122.15 o 8 0 0 4101.14 4133.17 23.59 o 10 0 0 2489.29 2645.71 14.60 o 12 0 0 332.78 347.13 5.77 o 1 1 0 227.96 209.72 2.02 o 2 1 0 2084.95 2027.67 15.24 o 3 1 0 5244.52 5102.45 50.29 o 4 1 0 9.42 32.12 2.09 o 5 1 0 0.68 6.99 0.98 o 6 1 0 784.34 806.61 5.61 o 7 1 0 686.15 665.42 4.20 o 8 1 0 2555.92 2504.89 15.46 o 9 1 0 116.38 114.10 1.54 o 10 1 0 234.43 237.26 2.66 o 11 1 0 4139.42 4409.16 41.53 o 12 1 0 55.56 59.99 1.82 o 13 1 0 58.35 40.21 1.56 o 0 2 0 1430.75 1353.11 7.90 o 1 2 0 36306.07 36906.17 125.99 o 2 2 0 758.09 720.19 7.61 o 3 2 0 6441.42 6356.12 21.16 o 4 2 0 79.07 99.08 1.53 o 5 2 0 12349.34 12258.46 78.20 o 6 2 0 575.34 666.35 6.48 o 7 2 0 4980.16 5080.73 21.23 o 8 2 0 45.11 45.86 1.35 o 9 2 0 1261.91 1233.81 6.47 o 10 2 0 250.33 249.31 3.06 o 11 2 0 1439.13 1436.03 16.28 o 12 2 0 10.47 10.26 1.23 o 1 3 0 216.82 214.81 3.65 o 2 3 0 1563.77 1608.25 6.95 o 3 3 0 3243.07 3110.38 19.58 o 4 3 0 1716.51 1766.13 21.13 o 5 3 0 150.39 164.19 2.86 o 6 3 0 44.86 31.48 1.90 o 7 3 0 1108.90 1110.72 8.55 o 8 3 0 235.22 276.91 2.48 o 9 3 0 1201.73 1231.62 7.41 o 10 3 0 1382.64 1388.51 7.25 o 11 3 0 168.98 178.90 3.50 o 12 3 0 1805.67 1908.89 13.90 o 0 4 0 8533.48 9259.97 71.77 o 1 4 0 222.56 239.35 4.96 o 2 4 0 175857.06 175745.59 2321.37 o 3 4 0 106.72 102.08 3.82 o 4 4 0 35686.00 35261.09 175.38 o 5 4 0 63.55 63.44 1.77 o 6 4 0 5798.96 5803.24 35.01 o 7 4 0 597.26 588.53 5.91 o 8 4 0 1747.01 1752.03 7.56 o 9 4 0 914.69 873.41 5.22 o 10 4 0 1139.03 1125.13 6.95 o 11 4 0 338.64 356.75 3.64 o 12 4 0 882.80 887.52 8.38 o 1 5 0 1125.09 1184.96 7.27 o 2 5 0 211.61 249.45 8.41 o 3 5 0 275.90 284.92 5.73 o 4 5 0 242.04 222.11 5.49 o 5 5 0 101.42 80.08 3.11 o 6 5 0 433.53 455.26 5.17 o 7 5 0 228.52 230.62 2.91 o 8 5 0 1451.76 1468.47 11.02 o 9 5 0 614.09 622.56 4.65 o 10 5 0 84.92 92.56 2.50 o 11 5 0 73.75 79.11 1.44 o 12 5 0 1038.12 1104.23 7.56 o 0 6 0 485.77 526.28 6.83 o 1 6 0 14485.97 14736.52 40.72 o 2 6 0 662.63 640.71 10.57 o 3 6 0 42479.76 42641.05 219.04 o 4 6 0 4775.00 5054.03 35.66 o 5 6 0 4696.42 4617.38 27.38 o 6 6 0 133.58 89.25 2.90 o 7 6 0 2178.48 2169.74 16.85 o 8 6 0 451.58 464.75 4.62 o 9 6 0 949.63 960.97 5.93 o 10 6 0 0.21 1.54 0.91 o 11 6 0 2216.56 2262.19 8.51 o 12 6 0 24.79 20.53 1.16 o 1 7 0 2733.62 2777.96 26.28 o 2 7 0 249.32 270.87 4.28 o 3 7 0 2101.51 2116.85 14.98 o 4 7 0 219.35 258.73 4.03 o 5 7 0 256.78 227.00 5.41 o 6 7 0 250.56 271.64 3.11 o 7 7 0 60.30 67.98 1.83 o 8 7 0 895.64 921.21 5.60 o 9 7 0 622.50 624.16 3.88 o 10 7 0 1409.51 1447.51 6.82 o 11 7 0 249.12 257.32 2.14 o 12 7 0 146.14 144.92 2.18 o 0 8 0 41910.64 42323.77 153.36 o 1 8 0 1121.95 1115.07 7.99 o 2 8 0 35901.88 34689.87 179.98 o 3 8 0 3835.34 4140.79 63.36 o 4 8 0 14142.97 14678.14 55.92 o 5 8 0 20.26 23.66 1.70 o 6 8 0 1734.85 1886.72 7.59 o 7 8 0 56.82 79.39 2.44 o 8 8 0 654.26 678.15 7.31 o 9 8 0 284.71 288.06 2.49 o 10 8 0 72.71 65.90 1.97 o 11 8 0 244.35 220.43 2.71 o 12 8 0 585.65 544.28 7.56 o 1 9 0 17.13 24.85 0.82 o 2 9 0 3109.46 3586.28 14.07 o 3 9 0 3.35 8.96 0.96 o 4 9 0 2.39 7.34 1.10 o 5 9 0 34.25 31.90 1.52 o 6 9 0 61.55 57.13 1.86 o 7 9 0 35.30 38.43 1.49 o 8 9 0 135.96 126.32 1.55 o 9 9 0 503.63 507.18 3.29 o 10 9 0 1085.45 1114.89 4.78 o 11 9 0 369.40 370.83 3.02 o 12 9 0 162.48 173.56 3.43 o 0 10 0 74.62 68.86 3.52 o 1 10 0 9934.25 9922.22 45.37 o 2 10 0 11380.51 12429.42 101.78 o 3 10 0 7282.95 7411.63 71.29 o 4 10 0 801.05 687.95 10.24 o 5 10 0 2337.63 2454.39 12.74 o 6 10 0 2284.46 2311.62 13.31 o 7 10 0 977.14 1023.79 7.23 o 8 10 0 738.14 763.02 5.04 o 9 10 0 1121.67 1098.92 8.26 o 10 10 0 712.24 677.74 5.38 o 11 10 0 103.80 90.26 1.67 o 12 10 0 95.02 81.54 6.70 o 1 11 0 389.45 440.96 4.00 o 2 11 0 19.11 34.46 1.20 o 3 11 0 4281.43 4464.52 19.12 o 4 11 0 7.50 6.34 0.91 o 5 11 0 872.01 834.54 9.24 o 6 11 0 1644.75 1616.20 10.29 o 7 11 0 101.67 116.33 1.50 o 8 11 0 64.80 72.49 1.51 o 9 11 0 21.22 20.76 0.93 o 10 11 0 438.94 458.58 3.88 o 11 11 0 506.98 526.77 4.55 o 12 11 0 103.86 96.79 2.65 o 0 12 0 14567.83 15074.14 50.97 o 1 12 0 732.98 828.11 7.01 o 2 12 0 11543.91 11953.02 60.42 o 3 12 0 1111.32 1164.71 13.68 o 4 12 0 2612.65 2608.03 13.89 o 5 12 0 2172.43 2336.99 9.66 o 6 12 0 165.52 144.28 3.74 o 7 12 0 141.26 145.08 2.62 o 8 12 0 38.13 44.71 1.52 o 9 12 0 961.03 939.94 5.47 o 10 12 0 241.19 211.45 2.39 o 11 12 0 189.19 170.49 2.49 o 12 12 0 38.98 25.72 1.25 o 1 13 0 422.22 384.10 4.03 o 2 13 0 1016.44 994.53 8.56 o 3 13 0 4.12 10.68 0.92 o 4 13 0 276.01 201.65 2.22 o 5 13 0 72.40 51.21 1.42 o 6 13 0 0.56 6.83 1.16 o 7 13 0 63.13 44.61 1.08 o 8 13 0 5.68 9.79 0.77 o 9 13 0 609.45 579.59 4.29 o 10 13 0 162.80 170.26 2.11 o 11 13 0 236.39 239.63 4.39 o 0 14 0 7883.92 7971.81 35.37 o 1 14 0 2972.75 3013.08 19.47 o 2 14 0 2230.40 2035.95 11.81 o 3 14 0 45.09 46.20 1.37 o 4 14 0 2773.94 2942.14 14.86 o 5 14 0 340.59 401.30 5.29 o 6 14 0 2826.88 2993.12 11.98 o 7 14 0 135.08 113.13 2.03 o 8 14 0 1057.91 983.84 9.72 o 9 14 0 164.86 151.59 2.18 o 10 14 0 693.63 680.90 6.47 o 11 14 0 82.97 65.27 1.44 o 1 15 0 2658.01 2771.97 10.61 o 2 15 0 90.06 101.08 1.72 o 3 15 0 109.95 68.25 2.54 o 4 15 0 40.05 21.46 1.41 o 5 15 0 1681.25 1723.00 8.51 o 6 15 0 238.48 257.81 2.16 o 7 15 0 347.40 341.20 2.70 o 8 15 0 440.33 432.07 3.61 o 9 15 0 1.25 2.34 0.87 o 10 15 0 190.84 205.55 2.27 o 11 15 0 2.67 3.80 0.75 o 0 16 0 1699.42 1867.12 11.55 o 1 16 0 268.60 296.00 4.89 o 2 16 0 2103.95 2122.68 9.70 o 3 16 0 2379.36 2587.16 19.37 o 4 16 0 8.81 13.77 0.96 o 5 16 0 290.91 270.78 2.82 o 6 16 0 46.19 69.99 1.78 o 7 16 0 1806.74 1828.40 6.97 o 8 16 0 2.85 9.43 0.82 o 9 16 0 549.30 529.09 3.65 o 10 16 0 3.45 5.16 0.72 o 11 16 0 266.56 214.57 2.70 o 1 17 0 5.42 4.64 0.86 o 2 17 0 1263.83 1297.16 7.08 o 3 17 0 18.46 27.10 1.48 o 4 17 0 31.61 41.64 1.72 o 5 17 0 197.40 173.08 1.73 o 6 17 0 333.41 346.46 2.66 o 7 17 0 13.30 13.08 0.82 o 8 17 0 78.97 77.07 1.37 o 9 17 0 27.64 31.62 1.02 o 10 17 0 0.06 1.44 0.67 o 0 18 0 926.32 968.71 8.32 o 1 18 0 59.23 56.29 1.65 o 2 18 0 2244.55 2248.92 11.32 o 3 18 0 4.41 26.79 7.37 o 4 18 0 2834.54 3029.73 13.05 o 5 18 0 445.83 437.14 3.87 o 6 18 0 1322.04 1262.14 5.27 o 7 18 0 15.65 20.53 0.91 o 8 18 0 2509.65 2434.02 9.39 o 9 18 0 34.30 37.92 1.00 o 10 18 0 321.02 320.67 3.29 o 1 19 0 991.91 1012.38 6.67 o 2 19 0 477.48 506.12 5.26 o 3 19 0 1226.76 1173.19 5.03 o 4 19 0 408.27 479.84 3.40 o 5 19 0 815.85 808.03 5.96 o 6 19 0 430.68 413.54 2.82 o 7 19 0 715.26 697.92 3.88 o 8 19 0 59.23 53.55 1.17 o 9 19 0 110.55 116.50 1.47 o 10 19 0 74.00 69.22 2.96 o 0 20 0 455.58 472.98 5.10 o 1 20 0 3505.36 3608.97 23.12 o 2 20 0 68.54 54.61 1.06 o 3 20 0 118.86 128.08 1.56 o 4 20 0 58.98 74.65 1.45 o 5 20 0 2493.53 2500.09 9.53 o 6 20 0 981.51 986.91 7.75 o 7 20 0 1779.72 1714.06 8.30 o 8 20 0 309.64 327.97 3.81 o 9 20 0 681.34 668.51 4.19 o 10 20 0 60.49 76.21 2.18 o 1 21 0 457.37 446.42 3.24 o 2 21 0 1033.72 1036.98 4.89 o 3 21 0 586.27 575.84 3.70 o 4 21 0 690.24 700.19 4.32 o 5 21 0 52.89 40.82 1.19 o 6 21 0 64.72 66.72 1.42 o 7 21 0 0.06 1.57 0.68 o 8 21 0 47.43 54.86 1.25 o 9 21 0 35.17 29.49 5.14 o 0 22 0 3396.77 3514.92 15.59 o 1 22 0 15.41 14.20 0.87 o 2 22 0 473.11 491.80 5.49 o 3 22 0 39.86 43.51 1.23 o 4 22 0 2214.48 2183.82 9.61 o 5 22 0 872.26 855.09 4.70 o 6 22 0 3603.93 3574.61 13.62 o 7 22 0 166.97 198.62 2.06 o 8 22 0 359.88 397.05 3.41 o 9 22 0 46.37 42.16 1.43 o 1 23 0 67.05 67.21 1.38 o 2 23 0 919.62 917.22 5.17 o 3 23 0 1756.90 1793.81 7.36 o 4 23 0 28.00 18.78 0.99 o 5 23 0 1112.01 1157.15 5.58 o 6 23 0 0.01 1.87 0.71 o 7 23 0 270.10 269.21 2.62 o 8 23 0 371.83 360.00 3.19 o 9 23 0 14.74 18.55 1.09 o 0 24 0 1899.85 2030.02 12.38 o 1 24 0 27.74 33.93 1.09 o 2 24 0 1.37 2.39 0.77 o 3 24 0 4161.38 4198.67 26.34 o 4 24 0 473.31 480.30 3.49 o 5 24 0 1716.78 1725.44 9.60 o 6 24 0 406.16 432.69 3.43 o 7 24 0 1395.82 1415.07 12.02 o 8 24 0 728.02 684.65 12.24 o 1 25 0 2498.90 2541.41 11.13 o 2 25 0 45.34 45.94 1.44 o 3 25 0 9.37 13.13 0.96 o 4 25 0 1887.85 1936.72 16.51 o 5 25 0 606.12 587.94 4.37 o 6 25 0 291.87 283.33 3.09 o 7 25 0 8.68 8.56 0.84 o 8 25 0 158.76 134.99 7.01 o 0 26 0 1246.83 1284.86 11.94 o 1 26 0 29.98 38.27 1.96 o 2 26 0 838.59 842.53 5.23 o 3 26 0 424.43 427.42 3.65 o 4 26 0 2078.39 2125.16 16.00 o 5 26 0 97.51 124.87 1.96 o 6 26 0 837.78 844.57 30.33 o 7 26 0 84.87 75.12 2.65 o 1 27 0 604.66 640.97 6.33 o 2 27 0 161.32 163.51 2.29 o 3 27 0 80.20 93.45 1.75 o 4 27 0 2.88 4.09 0.75 o 5 27 0 710.62 720.21 7.48 o 6 27 0 13.37 14.49 1.71 o 0 28 0 475.16 459.85 8.57 o 1 28 0 1036.31 1034.41 9.76 o 2 28 0 1024.81 1039.74 8.62 o 3 28 0 238.34 248.46 2.86 o 4 28 0 161.01 190.35 2.73 o 5 28 0 1042.22 1057.93 11.85 o 6 28 0 148.51 126.57 2.81 o 1 29 0 135.99 134.16 3.03 o 2 29 0 661.23 676.20 6.66 o 3 29 0 15.85 16.74 0.98 o 4 29 0 52.25 49.16 5.61 o 5 29 0 99.01 87.44 2.18 o 0 30 0 217.53 210.73 4.52 o 1 30 0 245.18 250.41 3.91 o 2 30 0 1063.31 1009.65 10.53 o 3 30 0 335.92 304.28 4.52 o 4 30 0 94.95 80.11 2.03 o 1 31 0 90.17 88.37 2.81 o 2 31 0 21.44 29.61 1.56 o 3 31 0 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5.96 o 8 1 1 43.96 40.44 1.39 o 9 1 1 261.60 232.51 2.74 o 10 1 1 7.31 9.00 1.11 o 11 1 1 253.59 268.74 3.47 o 12 1 1 23.63 32.35 1.47 o -13 2 1 197.51 154.32 2.81 o -12 2 1 272.81 282.39 3.69 o -11 2 1 348.27 354.67 5.68 o -10 2 1 409.99 412.27 3.33 o -9 2 1 765.29 756.72 3.74 o -8 2 1 2258.44 2364.66 20.90 o -7 2 1 545.81 557.49 3.81 o -6 2 1 432.98 384.65 14.55 o -5 2 1 2.61 3.96 0.67 o -4 2 1 283.58 269.33 9.99 o -3 2 1 1491.12 1403.99 6.01 o -2 2 1 2962.73 2811.10 13.06 o -1 2 1 562.12 577.07 6.20 o 0 2 1 17839.42 17546.69 197.39 o 1 2 1 2317.74 2291.85 11.50 o 2 2 1 4000.92 4096.88 27.89 o 3 2 1 2430.89 2494.57 13.87 o 4 2 1 6570.88 6003.87 68.60 o 5 2 1 715.52 629.48 6.25 o 6 2 1 12685.22 12728.65 116.64 o 7 2 1 126.93 106.57 2.64 o 8 2 1 4250.24 4105.61 16.04 o 9 2 1 1576.99 1559.46 7.31 o 10 2 1 831.59 828.94 7.19 o 11 2 1 633.40 631.68 4.54 o 12 2 1 371.23 363.30 3.99 o -12 3 1 63.21 73.67 1.50 o -11 3 1 161.62 178.78 2.62 o -10 3 1 479.01 468.26 3.39 o -9 3 1 2211.95 2436.22 11.66 o -8 3 1 1055.08 1065.00 5.86 o -7 3 1 469.05 394.20 5.17 o -6 3 1 5921.39 6012.55 57.85 o -5 3 1 6612.31 6624.96 25.31 o -4 3 1 16.45 9.73 0.66 o -3 3 1 1794.80 1752.10 17.89 o -2 3 1 4222.74 4321.69 14.84 o -1 3 1 507.41 516.29 5.36 o 0 3 1 2730.85 2663.44 18.15 o 1 3 1 200.56 201.12 1.85 o 2 3 1 18484.32 18713.58 113.81 o 3 3 1 12448.62 12248.99 46.69 o 4 3 1 914.31 853.46 8.75 o 5 3 1 12.81 9.23 1.31 o 6 3 1 6.58 5.09 0.90 o 7 3 1 89.88 64.46 2.17 o 8 3 1 161.48 147.42 1.80 o 9 3 1 3.12 4.43 0.88 o 10 3 1 2556.20 2705.29 11.11 o 11 3 1 17.36 14.51 0.94 o 12 3 1 71.19 69.48 2.47 o -12 4 1 331.29 345.87 3.41 o -11 4 1 570.55 575.91 5.63 o -10 4 1 533.04 554.27 6.41 o -9 4 1 148.64 150.90 3.40 o -8 4 1 2025.59 2072.00 7.65 o -7 4 1 775.09 729.24 9.61 o -6 4 1 320.88 307.24 4.54 o -5 4 1 2084.04 2034.54 33.19 o -4 4 1 5594.19 5533.70 30.44 o -3 4 1 726.89 703.63 10.81 o -2 4 1 7692.28 7621.45 67.73 o -1 4 1 4675.69 4558.43 56.73 o 0 4 1 200.76 183.16 2.53 o 1 4 1 18644.87 18580.30 118.43 o 2 4 1 2982.65 2981.37 22.71 o 3 4 1 6981.68 6600.50 24.54 o 4 4 1 6.84 27.06 1.43 o 5 4 1 6685.52 6671.07 58.43 o 6 4 1 929.33 954.89 7.31 o 7 4 1 1708.17 1581.82 9.37 o 8 4 1 113.80 109.91 1.48 o 9 4 1 2192.71 2178.71 14.67 o 10 4 1 311.81 305.92 3.09 o 11 4 1 65.01 64.86 1.28 o 12 4 1 555.98 588.23 6.23 o -12 5 1 996.84 1029.75 8.93 o -11 5 1 61.57 49.56 1.30 o -10 5 1 810.03 836.75 7.22 o -9 5 1 218.74 222.84 2.07 o -8 5 1 753.02 743.83 4.64 o -7 5 1 4217.10 4270.54 30.05 o -6 5 1 955.08 942.64 8.52 o -5 5 1 2814.25 2829.77 30.71 o -4 5 1 6436.19 6270.50 30.52 o -3 5 1 595.30 649.59 5.54 o -2 5 1 23248.08 23099.11 169.52 o -1 5 1 12940.93 12910.44 64.26 o 0 5 1 463.94 463.44 7.43 o 1 5 1 18178.50 18466.44 40.83 o 2 5 1 10344.27 10034.99 49.37 o 3 5 1 1047.59 1184.52 14.86 o 4 5 1 94.19 166.40 2.73 o 5 5 1 58.69 66.96 2.04 o 6 5 1 196.36 254.27 3.62 o 7 5 1 107.44 106.70 2.89 o 8 5 1 1322.14 1429.97 7.79 o 9 5 1 1831.15 1823.49 8.19 o 10 5 1 400.11 391.29 3.48 o 11 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