#------------------------------------------------------------------------------ #$Date: 2018-11-08 05:52:15 +0200 (Thu, 08 Nov 2018) $ #$Revision: 211856 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242716.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_2242716 _cell_angle_alpha 90.000 _cell_angle_beta 104.211 _cell_angle_gamma 90.000 _cell_length_a 11.6027 _cell_length_b 25.0774 _cell_length_c 14.7438 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.7688 _cod_data_source_file sj5565Vsup6.hkl _cod_data_source_block V _shelx_title ' f26cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.41 _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 37520.94 41942.29 935.38 o 4 0 0 2468.98 2611.46 50.46 o 6 0 0 831.67 738.37 16.73 o 8 0 0 75.83 67.37 13.50 o 10 0 0 54.36 60.25 16.02 o 12 0 0 5358.84 5724.18 114.08 o 14 0 0 2490.92 2575.88 68.71 o 1 1 0 697.71 626.06 10.72 o 2 1 0 232.73 293.95 9.21 o 3 1 0 6145.09 6123.56 105.29 o 4 1 0 66.71 87.85 6.76 o 5 1 0 2051.92 1925.10 27.75 o 6 1 0 338.56 303.84 8.13 o 7 1 0 358.24 345.72 11.76 o 8 1 0 736.89 832.51 16.26 o 9 1 0 21.24 22.41 7.55 o 10 1 0 888.39 891.17 20.66 o 11 1 0 667.07 662.23 20.81 o 12 1 0 1511.38 1506.60 29.83 o 13 1 0 183.31 238.52 13.76 o 14 1 0 34.15 21.94 11.93 o 0 2 0 9034.05 9558.87 227.31 o 1 2 0 19498.09 21761.87 500.64 o 2 2 0 90.47 47.14 6.46 o 3 2 0 1051.57 1167.83 20.87 o 4 2 0 2188.73 2054.02 25.88 o 5 2 0 1799.26 1970.08 27.78 o 6 2 0 821.50 821.51 14.04 o 7 2 0 76.77 51.60 5.02 o 8 2 0 4.28 -0.20 6.26 o 9 2 0 393.60 400.08 14.04 o 10 2 0 1110.09 1127.17 24.00 o 11 2 0 360.69 346.14 15.69 o 12 2 0 661.96 689.03 21.65 o 13 2 0 1335.59 1370.99 28.21 o 14 2 0 7.65 5.83 12.99 o 1 3 0 1117.82 1165.42 19.61 o 2 3 0 1307.88 1259.81 20.94 o 3 3 0 1024.76 1055.76 20.81 o 4 3 0 2950.38 3029.72 39.50 o 5 3 0 5922.95 5497.26 61.54 o 6 3 0 857.88 898.76 13.01 o 7 3 0 32726.08 35043.87 347.67 o 8 3 0 258.49 228.28 9.70 o 9 3 0 3108.24 3211.47 47.21 o 10 3 0 5.80 13.99 9.04 o 11 3 0 27.02 30.15 9.93 o 12 3 0 222.51 205.98 13.39 o 13 3 0 307.89 321.78 14.82 o 14 3 0 24.39 22.26 14.89 o 0 4 0 1756.39 1646.30 23.71 o 1 4 0 65.60 58.92 3.40 o 2 4 0 49.88 57.35 5.48 o 3 4 0 587.85 623.31 16.80 o 4 4 0 11360.65 11579.73 144.03 o 5 4 0 34.04 21.66 5.10 o 6 4 0 840.37 798.02 12.37 o 7 4 0 0.45 -1.63 4.76 o 8 4 0 230.02 232.73 9.00 o 9 4 0 1872.49 1888.58 29.36 o 10 4 0 483.88 476.81 17.94 o 11 4 0 574.62 580.72 18.91 o 12 4 0 13.54 21.31 11.27 o 13 4 0 672.09 778.84 22.74 o 14 4 0 203.36 226.91 15.95 o 1 5 0 2275.16 2202.79 32.12 o 2 5 0 202.46 226.85 7.59 o 3 5 0 774.37 733.30 12.27 o 4 5 0 97.85 132.43 11.05 o 5 5 0 50.16 104.33 12.01 o 6 5 0 760.21 650.44 11.79 o 7 5 0 391.63 396.82 9.60 o 8 5 0 9919.30 10823.75 123.39 o 9 5 0 17.20 16.40 7.41 o 10 5 0 2304.02 2428.38 36.58 o 11 5 0 3561.68 3575.24 50.17 o 12 5 0 32.32 28.87 16.24 o 13 5 0 43.46 24.46 11.21 o 14 5 0 13.68 23.49 13.64 o 0 6 0 24332.82 26697.62 376.04 o 1 6 0 35499.05 38435.34 494.61 o 2 6 0 1532.38 1374.97 21.11 o 3 6 0 2.55 -0.15 7.29 o 4 6 0 2162.21 2405.53 35.88 o 5 6 0 235.43 222.86 7.94 o 6 6 0 8.97 9.59 4.43 o 7 6 0 430.39 425.61 11.81 o 8 6 0 220.17 215.22 12.59 o 9 6 0 1916.95 1896.26 27.76 o 10 6 0 193.19 215.38 11.38 o 11 6 0 427.02 425.44 18.20 o 12 6 0 613.87 648.00 23.56 o 13 6 0 98.39 71.39 12.10 o 14 6 0 203.19 192.34 20.00 o 1 7 0 2784.29 3003.27 36.55 o 2 7 0 1235.70 1087.48 19.64 o 3 7 0 15.97 16.78 4.25 o 4 7 0 381.48 305.87 7.59 o 5 7 0 2765.76 2678.80 28.05 o 6 7 0 1250.00 1265.40 15.45 o 7 7 0 378.23 422.25 11.07 o 8 7 0 3923.06 3904.43 45.32 o 9 7 0 976.13 929.65 17.64 o 10 7 0 1933.92 2082.53 30.63 o 11 7 0 59.63 81.82 13.78 o 12 7 0 40.40 48.98 14.32 o 13 7 0 158.92 166.88 14.66 o 14 7 0 476.07 512.87 32.16 o 0 8 0 2349.35 2543.71 57.81 o 1 8 0 12031.37 12776.13 167.44 o 2 8 0 3830.32 4011.75 52.08 o 3 8 0 786.37 741.60 13.75 o 4 8 0 870.81 774.17 12.55 o 5 8 0 127.19 90.68 4.69 o 6 8 0 39.80 37.32 4.93 o 7 8 0 12.47 10.50 5.19 o 8 8 0 536.94 535.21 12.71 o 9 8 0 162.92 159.44 8.75 o 10 8 0 79.94 96.09 10.11 o 11 8 0 97.22 124.82 11.56 o 12 8 0 348.76 336.35 13.13 o 13 8 0 795.47 856.30 27.35 o 14 8 0 63.32 74.17 15.67 o 1 9 0 2040.27 2146.67 36.24 o 2 9 0 625.25 521.01 19.83 o 3 9 0 31.11 32.97 3.32 o 4 9 0 7394.69 7594.61 82.64 o 5 9 0 4393.94 4315.35 41.40 o 6 9 0 66.55 92.37 5.72 o 7 9 0 3379.12 3452.62 38.16 o 8 9 0 685.61 666.11 15.35 o 9 9 0 1100.82 1172.30 20.00 o 10 9 0 241.57 245.49 11.06 o 11 9 0 910.43 881.04 20.57 o 12 9 0 1.09 0.46 12.61 o 13 9 0 168.76 145.02 14.98 o 14 9 0 158.89 154.29 16.68 o 0 10 0 593.35 576.46 20.79 o 1 10 0 605.92 743.03 14.65 o 2 10 0 4337.15 4524.82 60.66 o 3 10 0 2562.12 2016.87 21.09 o 4 10 0 2177.11 2362.71 25.22 o 5 10 0 4017.68 3923.34 36.66 o 6 10 0 121.62 128.52 5.84 o 7 10 0 37.43 24.61 5.77 o 8 10 0 578.68 582.73 14.54 o 9 10 0 1076.67 1100.50 20.14 o 10 10 0 70.75 77.77 9.72 o 11 10 0 23.10 35.01 11.27 o 12 10 0 497.56 526.30 17.92 o 13 10 0 83.92 70.37 14.26 o 1 11 0 1693.95 1736.21 23.70 o 2 11 0 1199.22 1062.62 12.76 o 3 11 0 341.29 282.39 6.35 o 4 11 0 11068.17 10869.39 99.99 o 5 11 0 179.42 170.70 5.50 o 6 11 0 6742.80 6695.31 66.56 o 7 11 0 2368.27 2378.41 28.52 o 8 11 0 9488.03 9408.04 97.00 o 9 11 0 70.61 48.19 7.80 o 10 11 0 1858.41 1982.88 28.31 o 11 11 0 1816.44 1822.03 27.50 o 12 11 0 2876.11 2853.95 47.04 o 13 11 0 5.19 -5.39 23.53 o 0 12 0 461.50 288.08 12.21 o 1 12 0 5.07 -0.89 4.19 o 2 12 0 710.59 570.98 10.13 o 3 12 0 22026.93 23879.12 195.19 o 4 12 0 1774.61 1680.47 18.42 o 5 12 0 1921.60 1942.19 19.99 o 6 12 0 199.22 210.28 7.52 o 7 12 0 574.62 577.48 12.84 o 8 12 0 96.99 125.36 7.57 o 9 12 0 620.56 625.92 15.34 o 10 12 0 162.20 178.03 11.83 o 11 12 0 123.37 161.29 13.93 o 12 12 0 767.54 829.75 24.56 o 13 12 0 523.52 507.59 22.19 o 1 13 0 594.69 632.30 11.91 o 2 13 0 3077.99 2934.77 30.64 o 3 13 0 1445.50 1700.83 18.96 o 4 13 0 908.54 1047.32 13.79 o 5 13 0 56.90 71.38 4.96 o 6 13 0 749.49 796.85 13.60 o 7 13 0 83.35 94.66 6.87 o 8 13 0 1443.67 1402.82 19.99 o 9 13 0 697.80 609.52 15.78 o 10 13 0 3433.23 3582.20 46.89 o 11 13 0 13.09 8.47 11.35 o 12 13 0 2134.41 2150.89 35.32 o 13 13 0 15.45 20.46 14.94 o 0 14 0 3434.26 3352.52 57.03 o 1 14 0 12418.23 12525.31 140.78 o 2 14 0 9122.62 9388.51 106.53 o 3 14 0 3968.00 3739.27 39.94 o 4 14 0 1316.48 1444.35 19.75 o 5 14 0 254.15 226.52 7.87 o 6 14 0 71.31 92.57 6.80 o 7 14 0 845.53 814.35 15.54 o 8 14 0 71.92 59.16 8.01 o 9 14 0 245.01 231.09 11.39 o 10 14 0 121.31 136.36 12.02 o 11 14 0 102.83 121.31 12.42 o 12 14 0 629.71 681.20 23.12 o 13 14 0 1633.72 1573.35 34.45 o 1 15 0 62.35 61.79 6.62 o 2 15 0 447.36 333.84 11.53 o 3 15 0 40.02 31.36 5.87 o 4 15 0 5806.46 5763.11 77.86 o 5 15 0 1502.64 1403.53 21.23 o 6 15 0 99.81 92.64 7.67 o 7 15 0 5209.20 5339.92 61.03 o 8 15 0 395.78 327.36 11.73 o 9 15 0 885.41 837.88 21.67 o 10 15 0 3507.67 3452.74 49.47 o 11 15 0 1495.38 1537.00 31.55 o 12 15 0 460.95 438.25 17.88 o 0 16 0 37.36 45.12 9.60 o 1 16 0 219.20 194.91 8.47 o 2 16 0 539.19 485.55 13.63 o 3 16 0 2674.11 2560.38 37.02 o 4 16 0 108.57 85.01 7.81 o 5 16 0 3478.44 3374.79 45.52 o 6 16 0 90.79 94.04 8.48 o 7 16 0 13.08 12.80 8.85 o 8 16 0 118.99 94.52 10.27 o 9 16 0 97.80 101.68 14.36 o 10 16 0 136.07 151.54 13.72 o 11 16 0 611.28 646.69 23.01 o 12 16 0 180.35 178.35 14.04 o 1 17 0 643.71 637.55 19.24 o 2 17 0 1106.17 1032.07 29.35 o 3 17 0 128.11 142.71 8.29 o 4 17 0 1627.83 1569.23 29.23 o 5 17 0 1855.58 1901.71 31.39 o 6 17 0 904.77 896.97 19.32 o 7 17 0 3718.05 3643.64 50.66 o 8 17 0 4439.40 4292.41 58.55 o 9 17 0 23.74 49.64 12.20 o 10 17 0 42.77 40.05 12.50 o 11 17 0 3.67 8.14 12.88 o 12 17 0 27.54 29.78 14.91 o 0 18 0 12828.00 12528.20 230.69 o 1 18 0 211.77 252.93 10.90 o 2 18 0 7921.26 8205.33 108.70 o 3 18 0 2342.01 2293.62 35.25 o 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864.58 863.19 24.08 o 5 21 0 206.92 186.34 13.09 o 6 21 0 480.93 397.59 16.25 o 7 21 0 1212.61 1172.48 28.06 o 8 21 0 1537.52 1403.39 32.40 o 9 21 0 336.47 293.80 18.54 o 10 21 0 123.38 155.93 26.38 o 11 21 0 1209.39 1122.89 47.12 o 0 22 0 2067.47 2176.62 61.32 o 1 22 0 109.84 120.24 19.19 o 2 22 0 48.90 67.20 15.30 o 3 22 0 2919.42 3066.26 51.34 o 4 22 0 710.09 701.19 22.87 o 5 22 0 28.62 16.37 16.10 o 6 22 0 608.86 588.78 22.16 o 7 22 0 133.25 102.06 26.78 o 8 22 0 110.61 91.32 18.42 o 9 22 0 870.00 841.90 38.56 o 10 22 0 4.12 1.11 16.11 o 1 23 0 311.70 311.23 16.12 o 2 23 0 828.81 847.84 25.01 o 3 23 0 212.46 206.02 15.24 o 4 23 0 158.57 157.84 21.37 o 5 23 0 752.81 682.75 37.98 o 6 23 0 1545.12 1608.22 32.59 o 7 23 0 64.52 62.64 15.16 o 8 23 0 1064.95 951.82 39.72 o 9 23 0 42.18 29.92 26.44 o 10 23 0 366.92 459.72 56.53 o 0 24 0 56.52 26.98 25.05 o 1 24 0 1737.10 1673.32 37.81 o 2 24 0 1630.21 1654.20 38.05 o 3 24 0 3305.20 3482.06 64.54 o 4 24 0 430.11 400.61 28.09 o 5 24 0 6.01 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28 0 127.15 117.92 24.58 o 5 28 0 44.65 48.24 16.58 o 6 28 0 104.06 115.46 19.40 o 7 28 0 93.16 100.85 21.01 o 1 29 0 0.07 -8.67 19.47 o 2 29 0 534.72 584.40 50.07 o 3 29 0 272.57 249.33 18.80 o 4 29 0 1750.82 1824.72 41.37 o 5 29 0 126.94 146.21 16.68 o 6 29 0 884.75 873.73 39.36 o 0 30 0 99.96 140.88 53.00 o 1 30 0 179.96 200.62 18.02 o 2 30 0 1292.83 1283.61 35.39 o 3 30 0 36.21 52.87 16.53 o 4 30 0 162.81 208.06 19.45 o 5 30 0 13.94 22.09 20.23 o 1 31 0 618.13 670.29 28.15 o 2 31 0 90.58 77.73 16.80 o 3 31 0 12.76 11.88 21.88 o 4 31 0 97.37 102.86 15.28 o 0 32 0 930.75 995.63 52.90 o 1 32 0 2986.18 3031.45 58.04 o 2 32 0 110.77 161.27 17.33 o -13 0 1 801.28 819.23 32.03 o -11 0 1 661.41 718.53 29.55 o -9 0 1 2467.60 2636.85 50.68 o -7 0 1 299.34 163.56 10.05 o -5 0 1 21113.79 21640.45 741.51 o -3 0 1 1107.54 1408.58 48.18 o -1 0 1 25188.29 26771.76 840.25 o 1 0 1 2565.05 2387.87 65.35 o 3 0 1 534.57 623.55 16.89 o 5 0 1 13710.26 13978.19 180.84 o 7 0 1 9746.95 10045.42 144.94 o 9 0 1 1031.42 1010.48 26.95 o 11 0 1 29.40 16.66 15.17 o 13 0 1 1131.23 1158.80 37.43 o -14 1 1 7.50 12.35 11.62 o -13 1 1 1501.83 1504.00 29.83 o -12 1 1 120.45 160.62 17.52 o -11 1 1 611.28 635.10 20.11 o -10 1 1 3322.29 3524.00 48.55 o -9 1 1 701.28 740.39 16.60 o -8 1 1 4.08 10.81 5.53 o -7 1 1 408.95 443.34 10.02 o -6 1 1 421.92 408.21 9.37 o -5 1 1 68.83 78.12 22.88 o -4 1 1 332.21 293.43 8.36 o -3 1 1 1133.35 1197.31 20.13 o -2 1 1 115.66 129.61 5.97 o -1 1 1 26607.61 30028.49 541.86 o 0 1 1 17932.78 18195.24 822.73 o 1 1 1 16169.32 17207.73 222.75 o 2 1 1 913.27 953.20 15.06 o 3 1 1 1276.75 1290.99 20.32 o 4 1 1 147.91 108.41 4.98 o 5 1 1 5829.24 6106.39 67.24 o 6 1 1 1373.90 1242.54 17.75 o 7 1 1 276.81 310.17 9.36 o 8 1 1 615.43 574.94 13.62 o 9 1 1 501.22 539.96 16.13 o 10 1 1 96.96 94.74 10.56 o 11 1 1 24.60 35.12 10.83 o 12 1 1 128.43 123.51 12.62 o 13 1 1 1691.20 1704.15 32.02 o 14 1 1 95.66 104.96 14.36 o -14 2 1 4.31 -2.93 11.62 o -13 2 1 181.67 186.54 13.15 o -12 2 1 50.28 53.44 11.99 o -11 2 1 465.51 490.01 18.52 o -10 2 1 2358.88 2472.30 36.85 o -9 2 1 359.50 339.70 13.09 o -8 2 1 295.95 264.70 8.85 o -7 2 1 1763.64 1970.67 23.71 o -6 2 1 5106.27 6085.31 70.32 o -5 2 1 493.89 358.90 13.48 o -4 2 1 2107.77 2034.57 26.07 o -3 2 1 5744.31 5742.72 89.79 o -2 2 1 3545.15 4141.32 60.19 o 0 2 1 4933.83 5119.69 74.56 o 1 2 1 2723.93 2760.87 42.02 o 2 2 1 1826.91 1728.72 23.85 o 3 2 1 5071.04 5128.09 70.51 o 4 2 1 29.57 27.17 5.91 o 5 2 1 4674.93 4777.46 57.44 o 6 2 1 136.82 94.56 5.72 o 7 2 1 724.22 755.20 12.42 o 8 2 1 312.60 309.21 11.57 o 9 2 1 3665.33 3722.42 53.55 o 10 2 1 576.54 534.15 16.84 o 11 2 1 88.97 110.58 11.56 o 12 2 1 69.28 75.35 12.02 o 13 2 1 38.08 53.94 11.30 o 14 2 1 147.05 155.37 15.62 o -14 3 1 3480.86 3504.95 52.63 o -13 3 1 40.74 19.87 11.61 o -12 3 1 1426.07 1561.63 30.56 o -11 3 1 320.89 299.98 12.84 o -10 3 1 421.00 470.38 16.29 o -9 3 1 177.22 179.29 9.41 o -8 3 1 72.58 72.95 6.15 o -7 3 1 0.25 1.20 4.54 o -6 3 1 728.55 795.19 15.19 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