#------------------------------------------------------------------------------ #$Date: 2018-04-30 19:28:29 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207556 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242464.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_2242464 _cell_angle_alpha 90.000 _cell_angle_beta 98.023 _cell_angle_gamma 90.000 _cell_length_a 15.4618 _cell_length_b 11.3696 _cell_length_c 13.3702 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.6735 _cod_data_source_file su5439IIsup5.hkl _cod_data_source_block II _shelx_title ' LENSE02 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.73 _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 1 0 0 2192.70 2349.37 80.07 o 2 0 0 137981.50 130729.88 3790.51 o 3 0 0 10671.46 10549.50 214.94 o 4 0 0 39072.80 38107.86 592.81 o 5 0 0 8773.52 8793.51 126.06 o 6 0 0 58940.99 58236.43 692.84 o 7 0 0 13564.31 14444.30 220.27 o 8 0 0 88452.61 87390.66 1040.38 o 9 0 0 62.82 109.53 8.05 o 10 0 0 35877.27 36954.29 502.19 o 11 0 0 654.52 915.29 46.57 o 12 0 0 13033.88 13089.50 179.22 o 13 0 0 4149.59 4322.99 65.64 o 14 0 0 22144.73 21931.04 293.29 o 15 0 0 10318.79 10492.22 147.29 o 16 0 0 13412.73 13424.77 187.58 o 17 0 0 2150.79 2254.24 48.91 o 18 0 0 9731.46 10300.93 165.70 o 19 0 0 3117.26 3341.02 68.08 o 20 0 0 7057.77 7191.81 124.62 o 21 0 0 2804.10 2980.20 67.06 o 22 0 0 4814.48 4940.10 111.50 o 1 1 0 3682.41 4111.34 33.61 o 2 1 0 813.00 906.77 9.58 o 3 1 0 7890.86 7953.11 93.41 o 4 1 0 70.87 105.12 5.43 o 5 1 0 228.59 285.37 4.54 o 6 1 0 1422.44 1552.36 17.54 o 7 1 0 12008.62 11935.49 91.66 o 8 1 0 32.89 67.21 3.97 o 9 1 0 4251.35 3970.05 56.01 o 10 1 0 21.11 36.83 4.20 o 11 1 0 2044.13 2035.99 26.86 o 12 1 0 223.02 223.66 8.53 o 13 1 0 552.18 544.65 13.98 o 14 1 0 902.36 880.07 20.95 o 15 1 0 2717.29 2647.77 35.44 o 16 1 0 846.43 833.31 20.67 o 17 1 0 3072.49 3049.90 46.70 o 18 1 0 13.42 28.12 10.22 o 19 1 0 523.66 458.28 19.02 o 20 1 0 26.36 27.63 12.34 o 21 1 0 284.26 317.34 17.62 o 22 1 0 419.50 448.53 20.54 o 0 2 0 73196.08 73915.73 878.65 o 1 2 0 2335.81 2245.84 41.08 o 2 2 0 28409.96 29751.84 232.78 o 3 2 0 21904.97 21913.36 177.09 o 4 2 0 9627.50 9740.77 83.34 o 5 2 0 890.85 895.99 10.83 o 6 2 0 20837.93 20521.85 166.78 o 7 2 0 1222.00 1369.96 13.74 o 8 2 0 10450.25 10658.22 85.64 o 9 2 0 113.22 117.33 5.10 o 10 2 0 12387.61 12121.23 97.81 o 11 2 0 1865.57 1725.67 18.88 o 12 2 0 12105.66 11970.50 110.39 o 13 2 0 817.75 835.39 16.90 o 14 2 0 5720.55 5709.75 64.23 o 15 2 0 913.82 902.44 19.87 o 16 2 0 1736.24 1798.87 30.50 o 17 2 0 1173.14 1177.92 27.31 o 18 2 0 5664.67 5785.89 77.69 o 19 2 0 1816.74 1863.29 37.13 o 20 2 0 5027.57 4943.63 71.06 o 21 2 0 702.26 709.22 29.48 o 22 2 0 2778.37 2763.78 48.40 o 1 3 0 52375.52 54031.81 606.40 o 3 3 0 165426.25 165554.52 1491.95 o 4 3 0 7553.23 8317.12 85.68 o 5 3 0 112101.65 115147.16 932.94 o 6 3 0 22.13 47.56 3.75 o 7 3 0 26507.60 25777.96 218.55 o 8 3 0 2206.49 2085.48 20.70 o 9 3 0 23366.82 22425.31 176.87 o 10 3 0 3671.37 3557.45 34.01 o 11 3 0 27339.22 27515.98 216.93 o 12 3 0 4105.39 4141.77 39.19 o 13 3 0 17187.68 17216.52 174.23 o 14 3 0 1532.87 1391.99 23.39 o 15 3 0 11351.17 11544.10 128.45 o 16 3 0 2795.43 2669.62 39.64 o 17 3 0 10669.27 10715.26 122.66 o 18 3 0 3749.73 3919.13 57.97 o 19 3 0 6430.69 6216.68 84.09 o 20 3 0 2729.98 2650.83 44.80 o 21 3 0 4224.71 4306.11 62.57 o 22 3 0 1567.38 1658.86 38.41 o 0 4 0 663.05 776.32 12.66 o 1 4 0 608.26 660.38 17.38 o 2 4 0 4105.67 4196.38 34.81 o 3 4 0 321.35 219.25 5.04 o 4 4 0 2111.51 2143.74 20.87 o 5 4 0 272.04 260.18 5.38 o 6 4 0 92.68 124.12 5.10 o 7 4 0 984.83 956.57 12.79 o 8 4 0 1096.59 1176.94 14.44 o 9 4 0 17.91 48.51 4.30 o 10 4 0 128.69 144.65 6.11 o 11 4 0 271.50 250.69 6.87 o 12 4 0 123.45 153.18 9.11 o 13 4 0 335.49 358.72 9.75 o 14 4 0 255.43 223.43 9.94 o 15 4 0 698.90 622.77 17.40 o 16 4 0 29.58 43.43 9.45 o 17 4 0 177.70 137.24 11.50 o 18 4 0 1.24 10.10 10.80 o 19 4 0 1.90 4.72 11.76 o 20 4 0 38.22 46.19 13.53 o 21 4 0 1.65 -5.28 13.91 o 22 4 0 64.92 56.92 16.71 o 1 5 0 48109.57 47970.36 420.93 o 2 5 0 1468.19 1509.69 29.77 o 3 5 0 36840.35 36523.46 284.25 o 5 5 0 40400.98 40685.67 296.35 o 6 5 0 68.91 50.16 3.07 o 7 5 0 29804.70 29247.57 229.68 o 8 5 0 1606.51 1545.06 17.89 o 9 5 0 20221.36 19603.22 169.44 o 10 5 0 1474.83 1559.35 23.77 o 11 5 0 10381.38 10380.69 89.68 o 12 5 0 64.81 100.21 7.22 o 13 5 0 11812.34 11739.69 97.74 o 14 5 0 1624.83 1521.68 28.05 o 15 5 0 12342.82 12059.55 120.94 o 16 5 0 1618.67 1602.23 28.28 o 17 5 0 7481.99 7590.57 86.67 o 18 5 0 1920.88 2009.33 36.66 o 19 5 0 4712.33 4689.95 64.73 o 20 5 0 1317.82 1372.27 34.70 o 21 5 0 2565.41 2390.61 50.92 o 0 6 0 24011.03 24116.07 289.08 o 1 6 0 100.78 144.79 6.66 o 2 6 0 32535.73 32303.73 243.52 o 3 6 0 497.62 416.67 13.97 o 4 6 0 27500.35 26770.71 210.15 o 5 6 0 30.26 45.07 5.26 o 6 6 0 18876.57 18933.77 140.47 o 7 6 0 730.68 780.75 11.49 o 8 6 0 16334.29 16351.53 122.59 o 9 6 0 3704.67 3477.34 33.44 o 10 6 0 11351.43 11238.92 100.50 o 11 6 0 5328.18 5054.55 50.15 o 12 6 0 12126.62 11767.16 111.50 o 13 6 0 446.90 429.98 12.77 o 14 6 0 7278.92 7047.24 80.49 o 15 6 0 1165.01 1118.05 25.68 o 16 6 0 3846.41 3796.51 66.94 o 17 6 0 1768.21 1753.44 39.23 o 18 6 0 3436.52 3379.00 69.16 o 19 6 0 1665.76 1661.67 48.71 o 20 6 0 3821.45 3908.84 71.87 o 21 6 0 762.66 685.57 34.03 o 1 7 0 2805.94 2822.79 30.07 o 2 7 0 978.84 942.80 12.36 o 3 7 0 979.57 997.47 13.18 o 4 7 0 669.68 716.73 11.91 o 5 7 0 1407.83 1356.32 15.59 o 6 7 0 2423.52 2320.36 22.29 o 7 7 0 5356.94 5357.04 47.45 o 8 7 0 549.12 529.77 9.43 o 9 7 0 6684.42 6602.20 57.00 o 10 7 0 313.06 332.52 8.31 o 11 7 0 1570.08 1494.27 20.69 o 12 7 0 500.14 432.78 12.65 o 13 7 0 1838.25 1732.03 25.10 o 14 7 0 2139.45 2118.15 56.42 o 15 7 0 801.38 716.73 24.27 o 16 7 0 914.95 869.29 27.53 o 17 7 0 1330.06 1323.98 33.67 o 18 7 0 24.84 28.09 17.41 o 19 7 0 185.05 182.60 23.24 o 20 7 0 588.62 615.56 35.41 o 0 8 0 36166.80 35928.23 429.95 o 1 8 0 1030.52 982.74 30.30 o 2 8 0 37152.21 36457.55 341.07 o 3 8 0 26.48 54.10 7.23 o 4 8 0 27877.44 27542.98 245.56 o 5 8 0 1893.99 1956.37 47.66 o 6 8 0 15658.65 15494.64 130.14 o 7 8 0 258.52 283.36 13.29 o 8 8 0 16433.92 16555.07 134.10 o 9 8 0 281.95 271.68 15.79 o 10 8 0 22484.82 21620.88 187.86 o 11 8 0 983.57 972.26 18.43 o 12 8 0 10075.97 9699.77 100.20 o 13 8 0 2901.50 2925.57 51.00 o 14 8 0 7580.79 7548.91 92.67 o 15 8 0 2073.89 1988.74 38.48 o 16 8 0 7289.74 7325.77 92.71 o 17 8 0 1906.16 1883.44 40.63 o 18 8 0 5353.41 5309.84 75.35 o 19 8 0 1609.73 1609.70 49.15 o 20 8 0 3667.02 3710.54 83.87 o 1 9 0 9681.72 9773.35 87.59 o 2 9 0 71.74 79.46 5.74 o 3 9 0 4340.99 4443.36 45.78 o 4 9 0 396.71 376.62 10.57 o 5 9 0 2730.64 2749.11 33.36 o 6 9 0 2190.16 2162.63 28.48 o 7 9 0 7583.48 7224.96 74.65 o 8 9 0 12.59 13.95 6.87 o 9 9 0 4488.91 4340.90 51.55 o 10 9 0 299.16 274.24 12.13 o 11 9 0 1620.86 1510.34 26.14 o 12 9 0 742.83 682.33 18.19 o 13 9 0 1380.94 1267.37 29.31 o 14 9 0 997.54 919.44 30.15 o 15 9 0 2102.52 2069.02 43.25 o 16 9 0 298.12 312.83 21.58 o 17 9 0 2252.20 2228.42 48.68 o 18 9 0 50.73 57.41 20.51 o 19 9 0 462.64 454.79 34.33 o 0 10 0 4160.31 4178.17 66.25 o 1 10 0 606.38 627.91 18.01 o 2 10 0 10169.09 10063.59 95.51 o 3 10 0 529.28 501.30 25.32 o 4 10 0 15692.08 15846.37 145.78 o 5 10 0 173.25 160.57 10.23 o 6 10 0 7112.02 6889.07 72.32 o 7 10 0 314.39 300.15 15.51 o 8 10 0 4212.98 4021.36 49.22 o 9 10 0 885.64 856.12 32.28 o 10 10 0 4750.96 4555.63 58.55 o 11 10 0 2219.38 2165.61 43.64 o 12 10 0 6144.63 6074.78 75.56 o 13 10 0 137.67 116.83 14.23 o 14 10 0 3033.27 2940.56 64.39 o 15 10 0 217.33 182.77 24.06 o 16 10 0 1118.51 1018.46 45.11 o 17 10 0 1730.10 1640.38 56.56 o 18 10 0 1771.93 1662.98 59.21 o 1 11 0 10746.34 10925.19 122.94 o 2 11 0 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14.74 o 3 13 0 6882.77 6967.65 86.06 o 4 13 0 36.72 64.32 12.38 o 5 13 0 7161.97 6878.54 85.07 o 6 13 0 697.66 652.95 25.58 o 7 13 0 7371.28 7190.49 94.09 o 8 13 0 367.24 364.44 26.99 o 9 13 0 6092.83 5909.96 96.68 o 10 13 0 52.07 35.17 17.65 o 11 13 0 4097.40 3975.54 89.99 o 12 13 0 603.47 513.87 29.24 o 13 13 0 3088.36 2768.21 63.56 o 14 13 0 550.08 447.22 49.90 o 0 14 0 4064.70 4267.10 85.88 o 1 14 0 20.94 21.28 13.48 o 2 14 0 5156.11 5217.47 70.33 o 3 14 0 3.35 9.36 13.27 o 4 14 0 5465.40 5500.64 73.22 o 5 14 0 99.52 85.64 14.89 o 6 14 0 5181.87 5333.54 76.27 o 7 14 0 587.29 557.28 23.25 o 8 14 0 5555.60 5569.57 85.06 o 9 14 0 477.49 428.30 29.06 o 10 14 0 4397.37 4343.58 88.79 o 11 14 0 388.96 378.41 29.68 o 12 14 0 3174.41 3179.94 72.30 o 1 15 0 1122.11 1024.67 32.77 o 2 15 0 9.91 1.70 15.35 o 3 15 0 751.73 742.98 27.13 o 4 15 0 1.29 -5.29 15.41 o 5 15 0 726.65 658.76 26.71 o 6 15 0 43.62 36.48 17.19 o 7 15 0 728.03 713.79 31.84 o 8 15 0 9.83 6.36 18.20 o 9 15 0 540.76 445.65 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o -12 2 1 8813.03 8663.95 104.10 o -11 2 1 7296.55 7177.97 65.16 o -10 2 1 5994.21 5847.06 51.19 o -9 2 1 14195.13 13553.85 108.40 o -8 2 1 1258.80 1127.52 13.18 o -7 2 1 6102.84 5834.46 50.00 o -6 2 1 11430.27 11057.72 91.26 o -5 2 1 9597.86 9343.74 71.83 o -4 2 1 990.64 1053.94 14.29 o -3 2 1 16589.05 17374.15 137.91 o -2 2 1 19100.10 19113.54 143.72 o -1 2 1 31566.52 32964.23 267.91 o 0 2 1 844.48 846.98 10.64 o 1 2 1 44810.71 46412.17 378.24 o 2 2 1 22944.64 23401.41 205.31 o 3 2 1 144091.66 145596.70 1955.81 o 4 2 1 10136.83 9824.25 110.25 o 5 2 1 70083.06 74101.29 692.51 o 6 2 1 2929.66 2885.99 28.60 o 7 2 1 35717.49 35436.30 276.07 o 8 2 1 4715.15 4732.68 41.42 o 9 2 1 22171.31 21925.19 174.96 o 10 2 1 529.36 481.61 11.67 o 11 2 1 16114.46 16278.31 143.67 o 12 2 1 649.69 660.37 12.10 o 13 2 1 10890.02 10960.63 137.10 o 14 2 1 211.92 203.97 10.37 o 15 2 1 8541.49 8594.81 98.32 o 16 2 1 605.51 554.72 21.62 o 17 2 1 9432.76 9510.85 117.09 o 18 2 1 290.63 257.19 15.50 o 19 2 1 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4442.81 4400.26 42.43 o 9 3 1 158.77 130.18 5.43 o 10 3 1 9368.62 9331.97 76.67 o 11 3 1 211.79 202.82 6.35 o 12 3 1 7760.09 7661.40 66.06 o 13 3 1 1612.94 1546.74 20.06 o 14 3 1 225.83 252.96 12.74 o 15 3 1 586.10 546.24 16.81 o 16 3 1 1160.01 1155.39 32.53 o 17 3 1 39.45 48.17 11.01 o 18 3 1 2816.27 2950.39 48.89 o 19 3 1 18.00 14.38 12.52 o 20 3 1 1692.60 1713.81 46.82 o 21 3 1 78.24 108.52 16.06 o 22 3 1 881.06 840.65 42.30 o -22 4 1 3938.61 3930.74 61.05 o -21 4 1 1928.83 1849.03 41.89 o -20 4 1 8919.64 8956.09 116.14 o -19 4 1 2537.18 2473.21 42.46 o -18 4 1 8943.64 9094.24 101.41 o -17 4 1 3709.75 3581.47 54.22 o -16 4 1 8174.52 8169.22 90.79 o -15 4 1 10242.58 10289.64 104.69 o -14 4 1 7784.57 7868.38 102.18 o -13 4 1 9118.89 9080.31 87.79 o -12 4 1 16506.32 16404.84 132.79 o -11 4 1 6201.25 6087.79 54.85 o -10 4 1 19576.51 19132.29 152.70 o -9 4 1 7025.45 6854.82 55.72 o -8 4 1 11145.89 10808.46 81.92 o -7 4 1 17898.50 17368.32 128.78 o -6 4 1 10411.33 10107.77 78.60 o -5 4 1 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