#------------------------------------------------------------------------------ #$Date: 2021-02-27 07:46:51 +0200 (Sat, 27 Feb 2021) $ #$Revision: 262294 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022337.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_2022337 _cell_angle_alpha 90.000 _cell_angle_beta 104.074 _cell_angle_gamma 90.000 _cell_length_a 14.9170 _cell_length_b 13.2988 _cell_length_c 27.5545 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.8396 _cod_data_source_file yd30141sup2.hkl _cod_data_source_block 1 _shelx_title ' kmc2_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.39 _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 24022.46 23774.10 251.47 o 4 0 0 14.34 27.19 11.89 o 6 0 0 8981.66 8813.66 111.21 o 8 0 0 3293.71 3765.52 71.03 o 10 0 0 3421.44 3616.71 88.58 o 12 0 0 1289.60 1327.30 63.14 o 14 0 0 3.36 25.89 34.11 o 16 0 0 4322.81 3907.70 140.57 o 1 1 0 79022.34 81008.82 601.61 o 2 1 0 30320.33 26783.41 178.80 o 3 1 0 1541.49 1016.92 14.22 o 4 1 0 44.41 130.91 7.23 o 5 1 0 14.44 10.94 6.32 o 6 1 0 2585.90 2541.33 33.91 o 7 1 0 12715.68 12807.40 125.62 o 8 1 0 5.05 -4.17 8.51 o 9 1 0 580.11 555.24 22.95 o 10 1 0 55.63 96.26 18.18 o 11 1 0 116.78 105.36 20.25 o 12 1 0 737.73 587.74 32.55 o 13 1 0 1762.64 1594.05 51.33 o 14 1 0 0.01 -19.84 23.26 o 15 1 0 98.23 4.16 27.93 o 16 1 0 73.08 43.90 31.02 o 17 1 0 1573.65 1708.18 74.98 o 1 2 0 2458.68 2859.96 25.78 o 2 2 0 8811.69 10949.03 85.92 o 3 2 0 14094.87 14907.12 122.17 o 4 2 0 225.66 15.08 7.98 o 5 2 0 283.41 292.16 11.82 o 6 2 0 170.22 245.94 12.00 o 7 2 0 179.38 278.13 12.62 o 8 2 0 947.12 775.04 17.45 o 9 2 0 8173.72 7969.13 81.91 o 10 2 0 1082.07 1199.65 33.61 o 11 2 0 1819.08 1867.65 47.63 o 12 2 0 236.21 223.04 25.57 o 13 2 0 3550.33 3519.19 72.93 o 14 2 0 493.18 495.55 38.64 o 15 2 0 0.25 6.58 27.72 o 16 2 0 13.57 19.34 31.18 o 17 2 0 319.23 393.71 42.43 o 1 3 0 7204.09 8256.78 66.17 o 2 3 0 5546.65 4865.94 44.85 o 3 3 0 6095.78 7895.05 68.02 o 4 3 0 3052.00 3656.98 38.39 o 5 3 0 19.84 17.21 8.82 o 6 3 0 8223.06 8514.18 79.29 o 7 3 0 181.14 187.91 12.45 o 8 3 0 977.20 774.40 28.00 o 9 3 0 7243.02 6990.22 70.47 o 10 3 0 1132.87 1026.98 31.17 o 11 3 0 552.73 710.68 44.07 o 12 3 0 5498.41 5177.91 99.33 o 13 3 0 220.79 239.76 33.27 o 14 3 0 1016.12 1016.33 56.94 o 15 3 0 1220.59 1303.19 57.86 o 16 3 0 3.34 -8.42 29.18 o 0 4 0 137.74 17.49 42.67 o 1 4 0 5797.10 5634.79 52.43 o 2 4 0 1292.97 1464.32 22.16 o 3 4 0 29.34 29.84 7.11 o 4 4 0 480.93 610.14 17.27 o 5 4 0 1821.39 1604.50 27.78 o 6 4 0 7099.13 7753.93 72.90 o 7 4 0 1902.78 2229.96 32.79 o 8 4 0 90.32 43.53 11.36 o 9 4 0 1125.56 1072.35 38.77 o 10 4 0 1374.49 1421.13 37.05 o 11 4 0 149.98 263.61 29.92 o 12 4 0 879.20 825.32 58.45 o 13 4 0 1524.27 1651.47 71.38 o 14 4 0 716.99 769.79 73.82 o 15 4 0 119.59 121.35 33.30 o 16 4 0 615.46 608.84 47.33 o 1 5 0 14684.45 14593.01 115.43 o 2 5 0 464.22 636.75 31.28 o 3 5 0 2345.70 2154.04 29.92 o 4 5 0 684.18 943.88 22.54 o 5 5 0 3894.99 4604.55 53.88 o 6 5 0 1766.77 1818.79 30.57 o 7 5 0 4013.23 4028.10 47.58 o 8 5 0 424.58 455.91 18.07 o 9 5 0 214.89 260.94 18.30 o 10 5 0 0.17 -0.31 17.44 o 11 5 0 630.64 583.47 36.37 o 12 5 0 1971.40 1768.60 61.00 o 13 5 0 2945.62 3045.68 75.80 o 14 5 0 0.55 -24.53 33.38 o 15 5 0 540.02 450.48 42.46 o 16 5 0 58.18 26.16 45.09 o 0 6 0 6468.40 6000.90 85.39 o 1 6 0 68.77 49.81 10.47 o 2 6 0 1172.27 1467.60 26.85 o 3 6 0 671.89 611.80 19.63 o 4 6 0 1384.97 1365.56 31.87 o 5 6 0 269.79 274.60 16.70 o 6 6 0 48.13 3.80 13.08 o 7 6 0 34.99 7.16 12.69 o 8 6 0 273.88 228.65 19.69 o 9 6 0 1889.14 1960.30 52.68 o 10 6 0 73.44 72.08 21.45 o 11 6 0 5366.03 4908.43 90.43 o 12 6 0 1147.67 1010.10 60.73 o 13 6 0 605.48 541.43 41.56 o 14 6 0 1088.33 1082.06 54.57 o 15 6 0 546.45 509.65 53.09 o 1 7 0 9138.31 8791.63 83.32 o 2 7 0 10105.34 10145.98 93.77 o 3 7 0 94.29 75.67 12.19 o 4 7 0 1948.23 2306.36 36.07 o 5 7 0 1714.49 1369.28 35.44 o 6 7 0 889.95 934.87 28.61 o 7 7 0 834.32 738.09 28.76 o 8 7 0 1285.43 1241.62 36.50 o 9 7 0 19.88 31.65 20.32 o 10 7 0 3177.34 3284.58 66.44 o 11 7 0 4193.68 4013.64 76.63 o 12 7 0 4966.77 4945.32 96.60 o 13 7 0 74.91 142.90 32.92 o 14 7 0 83.12 30.93 31.70 o 15 7 0 6.00 -7.28 34.93 o 0 8 0 8490.85 9832.04 132.48 o 1 8 0 3470.70 3269.25 44.58 o 2 8 0 588.23 541.85 20.94 o 3 8 0 1086.19 1261.86 30.81 o 4 8 0 2212.02 1981.52 39.87 o 5 8 0 16.48 55.22 15.94 o 6 8 0 974.32 1158.34 35.48 o 7 8 0 72.44 57.97 17.98 o 8 8 0 580.83 630.15 29.44 o 9 8 0 204.00 197.02 23.69 o 10 8 0 32.28 83.09 27.49 o 11 8 0 3105.62 3008.49 69.09 o 12 8 0 2454.81 2311.50 81.86 o 13 8 0 2234.40 2076.07 89.91 o 14 8 0 233.48 175.35 40.38 o 1 9 0 12741.59 12742.74 124.03 o 2 9 0 283.71 195.72 18.07 o 3 9 0 2736.47 2699.30 45.07 o 4 9 0 84.21 71.41 15.08 o 5 9 0 3025.04 2947.36 56.11 o 6 9 0 823.06 694.28 30.90 o 7 9 0 1608.32 1588.90 45.11 o 8 9 0 15.49 18.11 20.54 o 9 9 0 2805.23 2735.61 63.07 o 10 9 0 11.03 29.13 26.92 o 11 9 0 111.20 157.18 31.31 o 12 9 0 2698.11 2635.43 110.69 o 13 9 0 31.33 2.79 33.90 o 14 9 0 22.53 -29.01 52.28 o 0 10 0 18460.61 19051.76 271.33 o 1 10 0 1.85 -12.38 16.56 o 2 10 0 9869.51 9808.36 109.82 o 3 10 0 383.37 289.64 22.53 o 4 10 0 818.71 736.55 33.86 o 5 10 0 83.98 97.81 22.63 o 6 10 0 2439.64 2412.14 56.31 o 7 10 0 3653.96 3442.68 92.17 o 8 10 0 632.71 636.63 38.06 o 9 10 0 1137.48 1160.06 48.38 o 10 10 0 1610.00 1531.24 64.23 o 11 10 0 177.01 180.27 33.89 o 12 10 0 333.56 361.91 45.07 o 13 10 0 0.32 -41.41 41.41 o 1 11 0 9786.41 9013.57 106.88 o 2 11 0 633.29 716.37 38.40 o 3 11 0 100.61 129.86 24.09 o 4 11 0 238.46 292.37 35.44 o 5 11 0 1469.68 1423.08 52.24 o 6 11 0 743.46 771.95 42.88 o 7 11 0 188.57 306.20 30.64 o 8 11 0 25.10 92.16 27.58 o 9 11 0 9.10 8.64 28.63 o 10 11 0 16.16 53.01 31.59 o 11 11 0 32.41 31.12 33.13 o 12 11 0 313.30 289.65 51.57 o 0 12 0 776.10 1014.00 55.22 o 1 12 0 2682.27 2682.14 57.64 o 2 12 0 732.38 675.31 36.25 o 3 12 0 1290.88 1203.63 45.93 o 4 12 0 131.69 149.08 26.82 o 5 12 0 549.29 482.33 35.08 o 6 12 0 34.55 14.52 25.29 o 7 12 0 586.79 528.16 40.08 o 8 12 0 2337.00 2271.28 69.31 o 9 12 0 458.23 518.08 41.27 o 10 12 0 710.29 730.53 50.42 o 11 12 0 712.45 935.73 62.62 o 1 13 0 2399.94 2391.75 62.03 o 2 13 0 1921.23 1821.45 60.89 o 3 13 0 5.18 -17.32 24.61 o 4 13 0 0.69 -4.70 26.92 o 5 13 0 4.51 18.10 26.42 o 6 13 0 176.00 170.81 31.47 o 7 13 0 1103.37 1046.35 52.56 o 8 13 0 306.16 361.09 39.31 o 9 13 0 1619.37 1702.07 65.26 o 0 14 0 4479.09 4358.92 128.94 o 1 14 0 134.34 121.54 32.81 o 2 14 0 293.56 288.93 34.08 o 3 14 0 165.56 101.12 30.28 o 4 14 0 11.35 -28.76 28.76 o 5 14 0 39.55 -17.82 28.32 o 6 14 0 94.80 62.66 32.71 o 7 14 0 209.99 219.78 38.62 o 8 14 0 56.98 23.86 33.53 o 1 15 0 470.61 613.98 46.84 o 2 15 0 16.11 76.53 34.32 o 3 15 0 422.71 559.07 44.19 o 4 15 0 621.45 667.29 48.16 o 5 15 0 2.53 -29.59 31.97 o -17 0 1 253.68 346.77 63.25 o -15 0 1 8.63 -33.81 33.81 o -13 0 1 29.02 -20.39 30.36 o -11 0 1 12390.51 12194.17 202.83 o -9 0 1 12516.09 12753.24 177.33 o -7 0 1 30746.79 33928.10 339.91 o -5 0 1 1240.71 971.97 20.34 o -3 0 1 3588.09 3216.00 36.87 o -1 0 1 26190.49 25556.95 409.96 o 1 0 1 1259.89 390.34 6.45 o 3 0 1 98369.66 89843.12 935.20 o 5 0 1 2716.16 2747.51 45.72 o 7 0 1 95.49 55.30 17.02 o 9 0 1 4081.94 4484.90 83.91 o 11 0 1 4879.58 5311.99 130.56 o 13 0 1 716.26 673.59 55.83 o 15 0 1 53.94 98.02 40.70 o 17 0 1 59.10 -14.87 49.04 o -17 1 1 443.23 556.53 50.45 o -16 1 1 313.98 324.88 46.01 o -15 1 1 62.08 12.51 27.64 o -14 1 1 340.32 263.56 29.96 o -13 1 1 2277.09 2385.82 59.09 o -12 1 1 10248.93 10012.62 126.93 o -11 1 1 8.81 -16.90 17.38 o -10 1 1 965.85 960.35 34.35 o -9 1 1 4055.56 4047.80 52.08 o -8 1 1 18383.12 18734.77 154.99 o -7 1 1 314.21 305.44 13.02 o -6 1 1 5176.49 5054.74 50.42 o -5 1 1 8699.27 9676.66 82.21 o -3 1 1 761.78 511.22 11.66 o -2 1 1 31200.30 35248.91 242.11 o -1 1 1 218.55 61.65 4.12 o 1 1 1 2165.94 3060.09 25.32 o 2 1 1 7549.81 7139.15 53.12 o 3 1 1 11444.46 13163.47 95.11 o 4 1 1 4415.15 2967.12 30.79 o 5 1 1 2702.81 2332.95 28.77 o 6 1 1 96.66 231.03 12.05 o 7 1 1 13202.49 11985.10 107.65 o 8 1 1 312.97 484.73 20.41 o 9 1 1 9527.98 9239.12 97.85 o 10 1 1 251.18 210.09 25.97 o 11 1 1 6.82 9.15 18.05 o 12 1 1 4968.84 4828.97 79.47 o 13 1 1 288.47 306.56 29.61 o 14 1 1 30.52 -14.75 23.72 o 15 1 1 116.93 86.97 32.59 o 16 1 1 1.93 -0.19 29.70 o 17 1 1 1073.91 1060.02 65.55 o -17 2 1 63.84 122.71 36.05 o -16 2 1 781.02 753.14 48.58 o -15 2 1 168.66 117.87 31.44 o -14 2 1 7293.89 7175.94 117.83 o -13 2 1 144.70 108.98 25.11 o -12 2 1 429.37 352.48 28.33 o -11 2 1 523.06 627.61 31.11 o -10 2 1 2420.93 2443.38 48.29 o -9 2 1 132.36 137.94 10.69 o -8 2 1 445.33 299.21 13.42 o -7 2 1 0.11 17.15 9.12 o -6 2 1 19278.48 19668.83 157.25 o -5 2 1 463.36 410.67 12.78 o 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76.28 o -4 3 1 3811.74 4564.09 40.99 o -3 3 1 244.23 618.74 26.68 o -2 3 1 43878.64 43266.56 310.68 o -1 3 1 1408.04 1540.06 19.77 o 1 3 1 44400.25 43775.03 341.68 o 2 3 1 1.95 57.45 8.10 o 3 3 1 1350.66 1780.96 23.76 o 4 3 1 949.60 831.99 20.95 o 5 3 1 663.35 633.45 16.80 o 6 3 1 462.91 396.14 14.74 o 7 3 1 8659.81 8979.36 82.11 o 8 3 1 899.67 819.85 23.56 o 9 3 1 168.33 277.08 14.22 o 10 3 1 12.62 18.42 14.14 o 11 3 1 26.16 24.55 21.51 o 12 3 1 123.97 144.78 23.98 o 13 3 1 2585.59 2659.29 68.93 o 14 3 1 507.64 634.54 42.66 o 15 3 1 1.91 4.18 28.91 o 16 3 1 1277.86 1383.38 62.01 o -16 4 1 6.89 2.61 31.85 o -15 4 1 56.99 90.63 31.83 o -14 4 1 5348.91 5333.63 108.49 o -13 4 1 6.78 18.81 30.89 o -12 4 1 1758.33 1749.03 74.34 o -11 4 1 6200.53 6059.20 108.05 o -10 4 1 89.11 58.43 16.29 o -9 4 1 7432.85 7333.56 77.94 o -8 4 1 8834.41 8417.71 80.86 o -7 4 1 1545.59 1994.83 32.01 o -6 4 1 5470.68 5532.85 56.39 o -5 4 1 567.38 425.24 16.85 o -4 4 1 2983.79 3084.27 38.99 o -3 4 1 2787.73 2152.08 26.16 o -2 4 1 59.52 26.09 8.45 o -1 4 1 8586.44 7201.52 61.55 o 0 4 1 15852.68 16417.62 125.50 o 1 4 1 1564.04 1779.19 25.04 o 2 4 1 10.73 20.53 8.46 o 3 4 1 331.40 524.95 20.23 o 4 4 1 7426.93 7298.31 70.81 o 5 4 1 16330.64 15005.56 124.58 o 6 4 1 157.78 119.59 11.38 o 7 4 1 61.14 40.49 10.57 o 8 4 1 1124.08 1106.53 25.30 o 9 4 1 3533.69 3727.27 49.38 o 10 4 1 212.52 242.23 20.26 o 11 4 1 325.61 358.90 30.31 o 12 4 1 1794.31 1702.96 56.14 o 13 4 1 335.29 251.53 31.84 o 14 4 1 543.39 508.02 40.54 o 15 4 1 47.42 26.93 29.63 o 16 4 1 471.57 509.77 45.26 o -16 5 1 230.83 213.30 38.71 o -15 5 1 93.07 96.71 32.77 o -14 5 1 32.36 50.88 36.16 o -13 5 1 12.69 107.81 30.89 o -12 5 1 2515.34 2551.98 67.82 o -11 5 1 4497.68 4566.18 89.05 o -10 5 1 4281.89 4191.51 70.08 o -9 5 1 3546.59 3581.08 54.09 o -8 5 1 2113.19 2245.65 34.89 o -7 5 1 0.73 4.74 7.51 o -6 5 1 3.23 -1.57 11.24 o -5 5 1 607.06 837.52 23.53 o -4 5 1 7318.97 7946.38 78.55 o -3 5 1 44.74 28.18 12.76 o -2 5 1 28373.38 28727.69 214.75 o -1 5 1 1.99 123.71 34.00 o 0 5 1 256.90 332.55 13.20 o 1 5 1 166.59 135.42 12.71 o 2 5 1 22989.77 22763.36 188.25 o 3 5 1 1398.94 1585.92 25.85 o 4 5 1 86.27 42.12 9.47 o 5 5 1 509.12 612.58 17.76 o 6 5 1 3762.98 3991.58 47.92 o 7 5 1 0.98 27.17 10.89 o 8 5 1 230.81 209.12 14.62 o 9 5 1 591.90 580.60 22.61 o 10 5 1 331.69 333.98 25.21 o 11 5 1 323.27 225.14 28.45 o 12 5 1 131.85 67.95 28.75 o 13 5 1 318.88 269.09 33.72 o 14 5 1 28.12 13.89 33.63 o 15 5 1 18.10 -0.48 30.34 o 16 5 1 280.39 297.76 51.69 o -16 6 1 25.64 51.96 36.87 o -15 6 1 122.64 187.40 40.32 o -14 6 1 2112.18 2042.54 72.69 o -13 6 1 2130.50 2070.65 68.44 o -12 6 1 1041.04 1064.56 49.73 o -11 6 1 2612.43 2641.16 63.08 o -10 6 1 62.26 45.73 20.12 o -9 6 1 5524.23 5683.15 74.26 o -8 6 1 1247.03 1243.44 34.11 o -7 6 1 5409.43 5587.61 66.46 o -6 6 1 615.97 554.09 22.82 o -5 6 1 2870.18 3048.34 43.73 o -4 6 1 11144.07 10805.01 91.38 o -3 6 1 6729.35 6223.73 62.63 o -2 6 1 573.52 814.78 33.69 o -1 6 1 2347.25 2167.82 31.84 o 0 6 1 27385.74 28393.61 214.65 o 1 6 1 1447.16 1235.71 24.96 o 2 6 1 319.29 326.21 15.15 o 3 6 1 98.00 246.90 13.91 o 4 6 1 98.50 148.36 14.82 o 5 6 1 4331.61 4100.27 47.50 o 6 6 1 524.92 561.57 21.61 o 7 6 1 5.08 8.22 11.69 o 8 6 1 53.18 57.42 16.00 o 9 6 1 12.12 11.02 16.27 o 10 6 1 99.14 85.13 21.11 o 11 6 1 1868.13 1736.23 57.02 o 12 6 1 1328.13 1141.08 50.45 o 13 6 1 2375.34 2157.48 68.91 o 14 6 1 1070.12 1177.50 56.36 o 15 6 1 266.09 161.25 42.85 o -15 7 1 177.26 97.39 50.59 o -14 7 1 0.06 -24.50 37.44 o -13 7 1 4475.72 4384.00 107.96 o -12 7 1 26.99 32.51 34.03 o -11 7 1 73.53 69.95 23.92 o -10 7 1 218.92 240.58 31.02 o -9 7 1 1753.27 2041.44 45.43 o -8 7 1 73.23 88.13 17.97 o -7 7 1 49.13 9.44 15.14 o -6 7 1 599.52 685.56 25.57 o -5 7 1 1069.84 1144.15 29.87 o -4 7 1 84.22 119.27 12.44 o -3 7 1 4280.53 3979.60 48.09 o -2 7 1 127.77 342.15 20.02 o -1 7 1 16221.81 15337.99 131.30 o 0 7 1 1240.12 1783.23 30.98 o 1 7 1 5419.77 5526.10 59.63 o 2 7 1 278.74 288.57 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