#------------------------------------------------------------------------------ #$Date: 2018-01-13 08:01:10 +0200 (Sat, 13 Jan 2018) $ #$Revision: 205162 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242308.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_2242308 _cell_angle_alpha 90.000 _cell_angle_beta 97.120 _cell_angle_gamma 90.000 _cell_length_a 12.6848 _cell_length_b 15.4980 _cell_length_c 7.3745 _exptl_crystal_F_000 956.00 _reflns_d_resolution_high 0.7837 _cod_data_source_file xi2006Isup2.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.70 _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 2 0 0 102.22 183.45 9.60 o 3 0 0 1.69 -11.89 11.89 o 4 0 0 7918.04 6858.05 310.03 o 5 0 0 16350.20 14567.61 338.62 o 6 0 0 1351.78 1183.03 36.28 o 7 0 0 3102.21 2634.61 109.86 o 8 0 0 13114.27 12276.48 633.63 o 9 0 0 3941.27 3730.69 124.44 o 10 0 0 546.26 575.94 30.22 o 11 0 0 8792.57 8670.72 626.88 o 12 0 0 1733.72 1652.22 186.07 o 13 0 0 3709.44 3716.85 381.50 o 14 0 0 3155.25 3242.00 293.78 o 15 0 0 257.54 239.33 24.68 o 16 0 0 681.35 759.98 100.08 o 1 1 0 22504.95 21425.59 161.55 o 2 1 0 584.90 566.48 25.85 o 3 1 0 31487.33 31180.90 1565.12 o 4 1 0 4289.00 4144.00 163.62 o 5 1 0 18324.77 17298.95 338.37 o 6 1 0 1361.94 1426.53 47.19 o 7 1 0 2312.59 2269.02 62.84 o 8 1 0 154.82 141.68 8.08 o 9 1 0 393.09 455.32 17.21 o 10 1 0 1487.33 1463.04 37.09 o 11 1 0 16.02 5.53 17.91 o 12 1 0 2291.54 2327.98 90.60 o 13 1 0 446.26 523.26 37.04 o 14 1 0 786.29 797.81 42.66 o 15 1 0 682.89 744.70 47.85 o 16 1 0 826.92 991.27 59.14 o 0 2 0 381.67 514.93 16.05 o 1 2 0 6450.93 6538.94 63.44 o 2 2 0 6161.84 6162.25 44.47 o 3 2 0 1176.01 1315.14 26.12 o 4 2 0 5270.43 5327.83 119.78 o 5 2 0 14694.32 14958.71 1127.86 o 6 2 0 11677.21 12059.30 1564.17 o 7 2 0 16319.79 16774.63 2013.37 o 8 2 0 3595.19 3802.50 458.78 o 9 2 0 2454.38 2399.78 162.10 o 10 2 0 239.92 244.36 24.96 o 11 2 0 23.55 44.13 25.74 o 12 2 0 2406.49 2404.84 81.54 o 13 2 0 991.12 1057.55 53.59 o 14 2 0 258.76 285.49 21.93 o 15 2 0 887.28 974.44 121.94 o 1 3 0 11746.85 11641.81 352.39 o 2 3 0 1173.16 1321.64 24.09 o 3 3 0 3792.69 3756.11 43.51 o 4 3 0 29039.44 27170.44 539.36 o 5 3 0 69.20 92.99 34.06 o 6 3 0 3611.03 3631.67 194.26 o 7 3 0 6556.24 6818.26 474.57 o 8 3 0 749.79 769.66 37.95 o 9 3 0 29.40 11.27 23.06 o 10 3 0 3269.23 3366.45 421.38 o 11 3 0 885.47 868.03 109.76 o 12 3 0 3717.33 4077.12 730.30 o 13 3 0 442.11 435.91 53.03 o 14 3 0 239.59 313.24 26.32 o 15 3 0 299.21 336.10 40.38 o 0 4 0 198.37 239.68 16.62 o 1 4 0 18058.50 18865.25 274.03 o 2 4 0 31598.64 29493.96 140.67 o 3 4 0 9195.62 8682.97 102.65 o 4 4 0 3163.36 3024.77 45.44 o 5 4 0 2155.24 2283.57 225.26 o 6 4 0 16114.20 14833.04 660.13 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o 9 6 0 9861.92 10074.16 497.08 o 10 6 0 251.79 255.79 64.29 o 11 6 0 27.61 46.86 49.46 o 12 6 0 38.26 55.68 63.40 o 13 6 0 2794.72 3046.56 282.11 o 14 6 0 366.83 440.30 59.56 o 15 6 0 14.59 46.10 38.38 o 1 7 0 107.81 133.91 9.09 o 2 7 0 3127.13 3491.94 53.74 o 3 7 0 5626.41 6185.10 73.86 o 4 7 0 837.01 903.69 33.99 o 5 7 0 5915.65 6098.14 80.30 o 6 7 0 1059.33 1251.32 40.86 o 7 7 0 114.71 48.02 24.69 o 8 7 0 929.83 804.68 38.73 o 9 7 0 24.17 20.37 25.76 o 10 7 0 0.30 20.58 28.12 o 11 7 0 336.23 379.17 69.35 o 12 7 0 455.99 462.45 27.45 o 13 7 0 12.01 79.60 39.51 o 14 7 0 71.00 40.21 37.27 o 15 7 0 71.82 80.38 53.81 o 0 8 0 24816.04 25951.83 213.27 o 1 8 0 4671.33 4792.15 152.53 o 2 8 0 3769.32 3678.55 59.43 o 3 8 0 630.68 686.76 32.54 o 4 8 0 27477.04 27827.37 382.91 o 5 8 0 2394.81 2546.41 94.85 o 6 8 0 204.37 215.07 58.71 o 7 8 0 1.54 16.13 20.12 o 8 8 0 7291.60 7531.45 342.53 o 9 8 0 7947.77 8353.47 233.19 o 10 8 0 542.42 561.66 70.65 o 11 8 0 124.05 164.85 17.20 o 12 8 0 0.56 18.79 54.43 o 13 8 0 2667.07 3092.85 381.65 o 14 8 0 891.99 942.33 92.15 o 1 9 0 18782.87 19810.20 141.84 o 2 9 0 7980.69 7930.62 138.48 o 3 9 0 18990.67 19439.66 433.86 o 4 9 0 1098.19 1145.68 42.31 o 5 9 0 814.41 819.44 36.34 o 6 9 0 69.81 87.34 16.83 o 7 9 0 1622.23 1763.41 147.99 o 8 9 0 5772.80 5904.88 500.13 o 9 9 0 2600.27 2599.72 78.40 o 10 9 0 1259.18 1406.14 177.96 o 11 9 0 74.23 102.09 31.10 o 12 9 0 2298.03 2517.68 248.11 o 13 9 0 602.88 642.74 60.52 o 14 9 0 2027.50 2293.19 240.60 o 0 10 0 1490.34 1473.68 64.65 o 1 10 0 1859.22 2113.12 80.27 o 2 10 0 20312.67 21097.72 354.51 o 3 10 0 8701.95 9146.35 108.03 o 4 10 0 20.88 28.74 22.66 o 5 10 0 49.31 19.58 25.80 o 6 10 0 3607.46 3799.97 119.14 o 7 10 0 2070.52 2170.81 126.68 o 8 10 0 48.23 40.05 28.86 o 9 10 0 54.34 38.84 29.02 o 10 10 0 1534.32 1706.26 65.93 o 11 10 0 3234.92 3213.55 321.91 o 12 10 0 531.17 646.39 37.05 o 13 10 0 312.24 356.39 34.43 o 1 11 0 390.92 384.64 24.68 o 2 11 0 2624.48 2619.13 110.32 o 3 11 0 7.25 4.93 21.84 o 4 11 0 99.86 240.55 94.38 o 5 11 0 913.37 964.58 56.93 o 6 11 0 25.10 29.90 33.22 o 7 11 0 450.81 494.43 31.17 o 8 11 0 5.02 47.38 68.23 o 9 11 0 1607.51 1697.81 63.27 o 10 11 0 11.08 17.79 52.06 o 11 11 0 5.55 51.49 31.89 o 12 11 0 0.13 2.86 54.46 o 13 11 0 241.26 196.12 23.31 o 0 12 0 719.11 854.81 57.76 o 1 12 0 150.95 105.63 13.65 o 2 12 0 6644.04 7071.81 103.24 o 3 12 0 8796.99 9752.10 143.34 o 4 12 0 5.27 1.26 29.40 o 5 12 0 2133.17 2228.15 66.05 o 6 12 0 1000.48 1115.12 71.80 o 7 12 0 5507.38 6170.32 109.75 o 8 12 0 9.21 6.75 32.00 o 9 12 0 48.41 2.58 31.27 o 10 12 0 1967.44 2154.91 78.49 o 11 12 0 2077.44 2316.54 141.75 o 12 12 0 353.84 446.64 25.21 o 1 13 0 4893.53 5330.52 94.41 o 2 13 0 183.58 175.25 16.70 o 3 13 0 4023.85 4522.04 90.63 o 4 13 0 1500.34 1491.56 60.13 o 5 13 0 3578.70 3936.67 87.63 o 6 13 0 5233.91 5797.61 132.44 o 7 13 0 362.51 438.20 26.61 o 8 13 0 1015.72 1227.42 56.05 o 9 13 0 279.62 277.62 26.31 o 10 13 0 1629.48 1757.20 229.54 o 11 13 0 83.65 133.45 37.60 o 12 13 0 1357.74 1657.41 76.91 o 0 14 0 12874.66 13875.95 222.83 o 1 14 0 1531.16 1827.45 75.84 o 2 14 0 134.04 114.38 33.47 o 3 14 0 392.41 439.74 22.53 o 4 14 0 8814.64 9804.57 138.84 o 5 14 0 5367.32 5922.14 129.60 o 6 14 0 981.79 1069.00 55.19 o 7 14 0 317.93 352.61 21.37 o 8 14 0 2078.36 2351.44 99.69 o 9 14 0 2790.29 3019.47 91.95 o 10 14 0 563.88 657.29 34.59 o 11 14 0 714.61 855.35 94.47 o 1 15 0 1018.82 1065.59 54.49 o 2 15 0 430.87 488.69 27.56 o 3 15 0 122.67 164.88 21.45 o 4 15 0 377.18 417.87 25.52 o 5 15 0 431.63 467.25 27.25 o 6 15 0 121.82 114.48 34.42 o 7 15 0 758.20 916.96 45.78 o 8 15 0 138.48 144.31 40.09 o 9 15 0 32.18 13.39 37.07 o 10 15 0 832.76 967.48 89.32 o 0 16 0 836.16 1046.49 79.47 o 1 16 0 82.08 93.06 22.18 o 2 16 0 109.84 120.64 20.69 o 3 16 0 657.49 697.01 39.47 o 4 16 0 1343.75 1583.07 65.92 o 5 16 0 1903.50 1934.71 73.23 o 6 16 0 41.10 31.27 34.96 o 7 16 0 95.12 76.86 60.93 o 8 16 0 642.80 777.28 45.83 o 9 16 0 739.59 966.27 104.04 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4397.71 4566.66 59.35 o 0 3 1 275.73 288.24 19.49 o 1 3 1 11850.89 11571.44 96.65 o 2 3 1 26685.96 24837.92 154.93 o 3 3 1 6.15 42.55 15.53 o 4 3 1 3617.94 3221.91 65.94 o 5 3 1 4961.55 4600.36 86.67 o 6 3 1 33664.11 30114.22 236.25 o 7 3 1 8669.07 7517.62 127.71 o 8 3 1 293.74 282.04 22.58 o 9 3 1 601.10 720.63 45.99 o 10 3 1 4198.05 5013.47 139.86 o 11 3 1 3461.14 4364.44 141.22 o 12 3 1 57.04 48.32 44.80 o 13 3 1 102.54 119.52 23.76 o 14 3 1 3009.12 3597.52 139.55 o 15 3 1 2924.74 3393.29 144.61 o -15 4 1 13.46 39.73 45.30 o -14 4 1 3.05 48.15 39.32 o -13 4 1 2078.39 2000.74 98.37 o -12 4 1 494.73 412.63 31.05 o -11 4 1 214.34 204.90 25.69 o -10 4 1 1307.55 1166.54 68.44 o -9 4 1 717.29 654.53 42.53 o -8 4 1 3414.20 3015.87 86.61 o -7 4 1 7.38 7.30 26.04 o -6 4 1 1283.76 1319.74 52.78 o -5 4 1 106.93 111.86 11.95 o -4 4 1 9.44 33.75 19.31 o -3 4 1 256.48 219.42 19.69 o -2 4 1 6190.84 5948.51 78.80 o -1 4 1 699.77 701.22 34.54 o 0 4 1 598.28 605.67 26.19 o 1 4 1 4268.13 4609.05 67.93 o 2 4 1 2479.33 2281.89 57.08 o 3 4 1 3434.25 3131.00 65.99 o 4 4 1 2223.53 1970.44 58.18 o 5 4 1 807.19 820.89 40.88 o 6 4 1 1403.99 1259.66 56.73 o 7 4 1 56.43 36.81 25.60 o 8 4 1 4224.97 3875.95 101.31 o 9 4 1 51.87 2.50 32.31 o 10 4 1 285.53 337.10 28.12 o 11 4 1 99.41 85.22 41.91 o 12 4 1 591.34 724.44 54.93 o 13 4 1 219.11 296.79 34.01 o 14 4 1 262.23 334.56 36.81 o 15 4 1 370.07 430.79 40.41 o -15 5 1 307.66 264.68 31.84 o -14 5 1 46.85 32.76 50.48 o -13 5 1 0.21 14.88 39.32 o -12 5 1 1169.66 976.47 70.66 o -11 5 1 4109.83 3852.58 118.68 o -10 5 1 395.80 376.40 29.18 o -9 5 1 1135.95 946.22 59.11 o -8 5 1 2921.96 2585.66 82.66 o -7 5 1 4518.02 4059.25 98.48 o -6 5 1 453.11 339.44 29.43 o -5 5 1 1.62 -26.52 26.52 o -4 5 1 3782.16 3715.73 77.19 o -3 5 1 5066.46 4425.49 79.21 o -2 5 1 25075.43 22740.34 170.57 o -1 5 1 11802.57 11398.25 115.04 o 0 5 1 272.57 368.94 24.90 o 1 5 1 6007.98 5800.43 83.39 o 2 5 1 13071.25 12449.19 125.97 o 3 5 1 75.90 58.27 9.93 o 4 5 1 392.94 379.97 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