#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:33:17 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199139 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/21/2242169.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_2242169 _cell_angle_alpha 90.000 _cell_angle_beta 104.934 _cell_angle_gamma 90.000 _cell_length_a 11.8581 _cell_length_b 28.5087 _cell_length_c 12.0272 _exptl_crystal_F_000 1768.00 _reflns_d_resolution_high 0.8090 _cod_data_source_file lh5841Isup2.hkl _cod_data_source_block I _shelx_title ' Pr09 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 522.56 _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 3510.38 3328.15 50.73 o 3 0 0 229.12 267.10 4.35 o 4 0 0 6899.16 6630.04 94.79 o 5 0 0 6408.74 5792.67 85.47 o 6 0 0 916.05 1153.75 18.97 o 7 0 0 28576.50 28513.03 445.64 o 8 0 0 910.80 1010.71 22.59 o 9 0 0 19899.21 20119.19 613.42 o 10 0 0 6161.10 6182.15 192.37 o 11 0 0 1332.14 1112.60 80.00 o 2 1 0 1595.20 1570.15 16.25 o 3 1 0 55110.54 55284.30 553.97 o 4 1 0 17319.97 17121.38 174.87 o 5 1 0 495.02 449.97 5.18 o 6 1 0 24716.50 23490.14 268.24 o 7 1 0 432.29 443.17 6.45 o 8 1 0 11303.43 11245.48 190.75 o 9 1 0 401.79 445.28 13.37 o 10 1 0 11336.05 11775.90 325.20 o 11 1 0 1647.01 1519.36 50.91 o 12 1 0 510.41 409.65 35.67 o 2 2 0 8943.40 8483.37 86.71 o 3 2 0 12626.09 12510.69 127.72 o 4 2 0 742.10 695.20 7.46 o 5 2 0 12200.22 11876.10 123.10 o 6 2 0 2954.55 2936.74 31.56 o 7 2 0 4398.28 4166.23 50.41 o 8 2 0 504.95 547.84 12.53 o 9 2 0 1267.68 1242.33 27.61 o 10 2 0 34.71 57.75 9.11 o 11 2 0 982.18 992.13 60.74 o 12 2 0 1854.07 1410.94 98.50 o 1 3 0 684.19 646.03 11.73 o 2 3 0 450.27 426.53 6.34 o 3 3 0 14549.29 14376.68 146.82 o 4 3 0 1096.98 1210.23 12.78 o 5 3 0 6447.97 6502.05 67.80 o 6 3 0 652.58 700.02 8.99 o 7 3 0 2290.87 2107.60 28.90 o 8 3 0 8.74 19.27 3.30 o 9 3 0 19.37 53.31 6.36 o 10 3 0 45.52 50.83 7.17 o 11 3 0 6633.34 6951.69 336.04 o 12 3 0 784.11 621.34 46.75 o 1 4 0 1993.69 1919.76 24.05 o 2 4 0 18619.65 17817.42 196.14 o 3 4 0 12.29 35.26 1.63 o 4 4 0 877.07 952.78 10.15 o 5 4 0 10441.13 10149.36 102.30 o 6 4 0 3111.82 2790.29 31.99 o 7 4 0 3232.12 3141.45 40.59 o 8 4 0 291.47 257.57 7.37 o 9 4 0 2730.85 2798.75 66.97 o 10 4 0 5658.36 5478.79 152.84 o 11 4 0 415.61 484.90 26.22 o 12 4 0 5016.77 4920.39 217.99 o 1 5 0 64644.27 64533.03 810.03 o 2 5 0 2563.20 2510.61 30.01 o 3 5 0 969.65 1056.40 12.29 o 4 5 0 5354.90 5473.45 59.73 o 5 5 0 1007.86 1050.16 12.17 o 6 5 0 13780.10 12703.55 145.36 o 7 5 0 9320.96 9301.01 117.75 o 8 5 0 5245.34 5358.20 111.06 o 9 5 0 1046.59 1130.96 28.95 o 10 5 0 2035.98 2040.97 59.24 o 11 5 0 8757.19 9142.10 327.26 o 12 5 0 58.67 70.55 15.37 o 13 5 0 3398.15 2536.32 114.97 o 0 6 0 36444.20 36842.07 726.66 o 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28.63 o 8 8 0 1422.82 1470.40 34.15 o 9 8 0 1169.90 1115.58 27.62 o 10 8 0 298.10 295.26 19.15 o 11 8 0 10.04 9.08 10.07 o 12 8 0 24.94 24.55 9.89 o 13 8 0 1169.32 1009.94 112.01 o 1 9 0 16400.98 16626.69 201.49 o 2 9 0 3140.48 3262.24 38.30 o 3 9 0 14593.07 14985.96 246.78 o 4 9 0 2126.92 1900.73 24.16 o 5 9 0 241.24 374.66 6.39 o 6 9 0 12706.33 12227.32 162.29 o 7 9 0 548.66 538.32 15.59 o 8 9 0 5171.05 5119.08 112.20 o 9 9 0 1521.89 1523.53 38.27 o 10 9 0 4841.76 5034.03 142.33 o 11 9 0 2139.73 2223.79 108.83 o 12 9 0 92.19 64.85 10.16 o 0 10 0 78473.48 84785.93 1596.41 o 1 10 0 1934.06 2056.05 23.85 o 2 10 0 22480.83 22349.29 263.92 o 3 10 0 4120.99 4122.39 49.39 o 4 10 0 2993.52 2733.54 38.29 o 5 10 0 10076.50 9197.99 119.46 o 6 10 0 0.27 16.50 2.55 o 7 10 0 20716.75 20529.81 416.08 o 8 10 0 942.15 951.89 23.52 o 9 10 0 12357.87 12752.06 317.66 o 10 10 0 6752.26 7154.25 199.98 o 11 10 0 234.96 297.93 23.55 o 12 10 0 3461.15 3879.14 316.03 o 13 10 0 843.83 717.44 49.22 o 1 11 0 29727.52 30222.32 332.59 o 2 11 0 4697.65 4468.72 58.76 o 3 11 0 8694.01 8166.83 100.94 o 4 11 0 7916.22 7270.69 90.33 o 5 11 0 34.30 50.48 2.65 o 6 11 0 22103.57 22244.96 301.77 o 7 11 0 69.59 62.65 4.77 o 8 11 0 4136.57 4163.64 92.12 o 9 11 0 3489.25 3648.56 94.54 o 10 11 0 2780.61 2905.30 83.82 o 11 11 0 3209.43 3363.79 107.26 o 12 11 0 227.88 250.96 15.00 o 13 11 0 4289.38 3679.00 233.25 o 0 12 0 19698.53 20840.47 373.16 o 1 12 0 320.65 399.01 4.97 o 2 12 0 1094.91 830.15 10.84 o 3 12 0 21292.26 21083.49 276.77 o 4 12 0 3509.64 3340.91 42.04 o 5 12 0 7429.15 7761.98 103.60 o 6 12 0 1173.52 1051.29 19.59 o 7 12 0 11142.96 10926.79 222.89 o 8 12 0 30.57 32.86 5.93 o 9 12 0 536.58 583.40 19.51 o 10 12 0 1390.95 1289.67 36.51 o 11 12 0 327.95 357.18 22.90 o 12 12 0 1884.86 2046.68 75.58 o 13 12 0 119.42 114.38 14.76 o 1 13 0 144.18 161.61 2.57 o 2 13 0 1712.62 1631.67 20.39 o 3 13 0 8555.21 8478.00 112.46 o 4 13 0 3115.48 3251.15 42.86 o 5 13 0 1318.90 1201.85 17.60 o 6 13 0 147.60 209.77 5.89 o 7 13 0 3735.52 3599.01 75.05 o 8 13 0 68.90 86.80 16.42 o 9 13 0 2902.31 2862.35 75.08 o 10 13 0 39.89 79.89 13.47 o 11 13 0 79.21 112.61 10.61 o 12 13 0 734.52 800.48 60.78 o 13 13 0 815.58 812.27 54.15 o 0 14 0 23614.93 23894.74 386.83 o 1 14 0 301.70 379.06 6.62 o 2 14 0 584.10 507.04 8.56 o 3 14 0 2840.54 2899.59 39.16 o 4 14 0 658.29 724.10 10.54 o 5 14 0 8676.08 8439.92 143.33 o 6 14 0 2322.37 2287.82 45.79 o 7 14 0 2912.21 2877.31 64.02 o 8 14 0 23.57 65.75 10.17 o 9 14 0 1872.45 2004.31 54.07 o 10 14 0 4233.96 4506.64 115.67 o 11 14 0 324.09 406.15 23.35 o 12 14 0 1374.32 1309.87 65.85 o 1 15 0 13200.04 12968.56 148.98 o 2 15 0 9458.31 10090.79 133.94 o 3 15 0 112.25 98.42 3.74 o 4 15 0 4780.94 4645.58 64.17 o 5 15 0 84.80 99.38 5.10 o 6 15 0 4080.37 3813.44 75.19 o 7 15 0 816.78 847.64 20.26 o 8 15 0 4099.97 4124.02 105.17 o 9 15 0 2876.87 3027.38 79.27 o 10 15 0 82.42 102.45 14.08 o 11 15 0 5630.31 5891.33 150.04 o 12 15 0 14.84 22.56 6.31 o 0 16 0 663.22 800.02 15.84 o 1 16 0 480.24 434.65 7.42 o 2 16 0 6543.36 6322.90 84.64 o 3 16 0 14781.13 14443.65 196.03 o 4 16 0 447.94 369.30 9.66 o 5 16 0 12640.47 12624.47 232.41 o 6 16 0 95.07 94.52 5.53 o 7 16 0 5892.75 5941.95 129.64 o 8 16 0 7688.43 7377.30 185.83 o 9 16 0 493.43 538.26 18.05 o 10 16 0 3067.40 3336.16 86.75 o 11 16 0 15.34 11.33 5.84 o 12 16 0 6859.70 6455.99 230.58 o 1 17 0 2730.61 2841.51 39.51 o 2 17 0 1592.93 1410.55 20.40 o 3 17 0 4467.85 4419.56 61.07 o 4 17 0 12845.89 12549.45 197.65 o 5 17 0 83.78 72.99 5.38 o 6 17 0 95.96 133.10 8.67 o 7 17 0 85.95 82.62 6.28 o 8 17 0 3137.84 3266.12 85.77 o 9 17 0 5703.40 5846.72 148.51 o 10 17 0 299.09 302.02 18.06 o 11 17 0 3410.42 3360.75 94.89 o 12 17 0 70.75 105.20 23.98 o 0 18 0 8146.30 7923.91 140.77 o 1 18 0 1622.72 1816.90 30.35 o 2 18 0 226.67 252.74 5.18 o 3 18 0 2135.32 1997.81 34.19 o 4 18 0 74.25 103.17 5.10 o 5 18 0 1265.19 1242.21 25.21 o 6 18 0 9.83 21.48 4.48 o 7 18 0 12.92 39.59 6.54 o 8 18 0 5351.85 5567.94 142.01 o 9 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10727.05 11400.52 234.23 o 7 21 0 2067.72 2239.39 51.19 o 8 21 0 5191.74 5546.85 122.32 o 9 21 0 4216.10 4691.73 120.22 o 10 21 0 311.15 356.30 12.37 o 11 21 0 2134.23 1815.73 57.60 o 0 22 0 843.80 991.14 40.24 o 1 22 0 2290.22 2283.61 52.64 o 2 22 0 7580.26 7791.35 161.03 o 3 22 0 29733.50 30227.19 611.79 o 4 22 0 4046.88 3764.40 79.19 o 5 22 0 2219.95 2385.57 54.56 o 6 22 0 7834.04 7912.10 162.79 o 7 22 0 3491.04 3791.35 85.50 o 8 22 0 232.54 259.70 9.82 o 9 22 0 2080.29 2212.45 56.28 o 10 22 0 594.08 607.59 22.60 o 11 22 0 80.92 116.84 12.30 o 1 23 0 1335.87 1410.69 39.38 o 2 23 0 3602.98 3570.18 75.35 o 3 23 0 3595.27 3600.30 72.46 o 4 23 0 1872.99 2036.01 44.88 o 5 23 0 144.05 150.09 7.66 o 6 23 0 676.67 769.43 19.46 o 7 23 0 48.66 87.10 6.57 o 8 23 0 169.64 178.41 11.80 o 9 23 0 413.36 483.92 18.39 o 10 23 0 3061.68 2881.52 114.06 o 0 24 0 2176.30 2526.59 96.05 o 1 24 0 56.70 90.31 7.95 o 2 24 0 13.05 36.88 8.95 o 3 24 0 2130.24 2086.58 43.76 o 4 24 0 50.90 64.06 9.76 o 5 24 0 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151.27 o 3 32 0 9626.03 9215.05 378.90 o 4 32 0 1845.01 1902.92 60.92 o 5 32 0 1175.79 1075.22 41.33 o 1 33 0 2098.62 1975.53 91.88 o 2 33 0 2586.08 2298.24 100.32 o 3 33 0 5725.40 5030.17 172.78 o 4 33 0 519.19 450.39 18.67 o 0 34 0 5300.69 4850.07 300.12 o 1 34 0 880.87 814.93 32.17 o 2 34 0 127.91 129.78 11.15 o 3 34 0 792.33 797.48 52.92 o -11 1 1 3581.18 3614.44 160.77 o -10 1 1 1518.24 1574.26 48.10 o -9 1 1 887.27 874.08 21.77 o -8 1 1 272.66 237.60 5.66 o -7 1 1 6127.94 6113.37 70.82 o -6 1 1 16.41 26.33 1.68 o -5 1 1 9007.98 8724.37 92.15 o -4 1 1 10954.85 10174.16 107.16 o -3 1 1 658.08 623.16 6.91 o -2 1 1 3451.70 3181.17 36.61 o 1 1 1 23.02 0.05 0.38 o 2 1 1 4334.09 4165.26 42.32 o 3 1 1 296.05 282.41 3.53 o 4 1 1 450.77 520.35 5.65 o 5 1 1 8955.95 8462.91 85.49 o 6 1 1 5247.60 4833.01 50.91 o 7 1 1 4822.44 4764.62 57.54 o 8 1 1 1019.44 1070.36 19.40 o 9 1 1 5667.34 5449.23 113.22 o 10 1 1 1904.14 1905.40 50.76 o 11 1 1 1279.56 1358.15 53.28 o 12 1 1 96.08 73.11 11.72 o 13 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