#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108316.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_2108316 _cell_angle_alpha 90.000 _cell_angle_beta 93.899 _cell_angle_gamma 90.000 _cell_length_a 20.7974 _cell_length_b 6.5752 _cell_length_c 9.6889 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file aw5013PI22sup17.hkl _cod_data_source_block PI22 _shelx_title ' PI22 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.60 _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 3 0 0 26.87 63.11 6.50 o 8 0 0 3761.60 4031.64 137.48 o 9 0 0 911.45 1083.70 71.00 o 10 0 0 13307.33 18762.61 537.76 o 11 0 0 17602.98 17469.06 505.13 o 12 0 0 20536.98 18191.34 2244.43 o 13 0 0 15223.90 15652.16 330.19 o 14 0 0 242.42 232.26 22.19 o 15 0 0 246.07 253.64 23.55 o 16 0 0 5361.17 5694.09 140.79 o 17 0 0 6881.13 7409.53 176.34 o 18 0 0 11990.38 12399.76 275.39 o 19 0 0 2591.57 2798.39 85.83 o 20 0 0 2781.18 2763.21 209.69 o 21 0 0 19.98 44.78 17.71 o 22 0 0 2291.25 2522.51 112.48 o 23 0 0 3399.24 3532.76 143.73 o 24 0 0 6011.83 6031.32 216.98 o 25 0 0 1590.25 1615.71 88.18 o 2 1 0 7430.11 7455.56 94.96 o 3 1 0 24917.74 23212.62 896.56 o 4 1 0 7955.76 7983.45 146.97 o 5 1 0 24132.62 22827.96 715.86 o 6 1 0 2.64 -4.46 4.46 o 7 1 0 19105.70 19074.99 244.82 o 8 1 0 17030.70 16971.59 220.60 o 9 1 0 6833.92 6581.12 105.87 o 10 1 0 17698.41 18820.50 799.87 o 11 1 0 1518.46 1514.85 39.01 o 12 1 0 30.75 39.35 7.17 o 13 1 0 5554.64 5777.82 97.41 o 14 1 0 6870.60 7170.34 118.11 o 15 1 0 7998.43 8396.66 136.21 o 16 1 0 7002.95 7406.59 123.60 o 17 1 0 2493.20 2418.63 123.39 o 18 1 0 4.15 12.56 9.23 o 19 1 0 3018.61 3279.99 91.86 o 20 1 0 1960.36 2028.48 66.55 o 21 1 0 10678.80 10298.56 233.20 o 22 1 0 4308.82 4352.79 117.28 o 23 1 0 241.85 272.25 27.49 o 24 1 0 434.44 455.02 52.25 o 1 2 0 7549.20 7776.62 84.78 o 2 2 0 5266.59 5387.53 65.30 o 3 2 0 554.29 600.73 10.12 o 4 2 0 2390.31 2322.66 28.28 o 5 2 0 12615.10 12762.26 138.26 o 6 2 0 34578.18 33415.56 608.45 o 7 2 0 9018.86 9038.55 110.28 o 8 2 0 1439.94 1351.70 27.30 o 9 2 0 18.90 39.56 5.18 o 10 2 0 2345.66 2224.25 32.65 o 11 2 0 7001.87 7052.28 124.46 o 12 2 0 21558.05 21723.41 239.68 o 13 2 0 9109.23 9125.52 107.06 o 14 2 0 229.03 261.39 11.12 o 15 2 0 654.44 698.63 33.77 o 16 2 0 11330.10 11890.13 207.94 o 17 2 0 5091.71 5438.63 132.83 o 18 2 0 4890.15 5005.93 125.86 o 19 2 0 2907.17 3109.57 130.53 o 20 2 0 181.92 245.10 38.88 o 21 2 0 1.93 -5.55 13.89 o 22 2 0 2070.24 2047.93 103.46 o 23 2 0 3514.84 3446.67 147.55 o 24 2 0 2235.72 2291.99 113.52 o 1 3 0 2328.34 2202.37 26.86 o 2 3 0 8544.32 8588.84 97.48 o 3 3 0 5227.99 4892.65 54.39 o 4 3 0 3192.84 3178.82 40.80 o 5 3 0 25341.54 27448.52 316.86 o 6 3 0 508.48 507.39 14.00 o 7 3 0 2336.49 2270.70 39.78 o 8 3 0 6964.91 6790.95 86.40 o 9 3 0 11097.06 11294.65 151.26 o 10 3 0 3745.49 3720.10 65.90 o 11 3 0 2246.08 2350.72 103.28 o 12 3 0 79.70 99.06 24.65 o 13 3 0 1470.27 1501.30 89.57 o 14 3 0 1148.27 1202.25 44.68 o 15 3 0 12437.34 12452.32 353.76 o 16 3 0 3632.72 3810.84 149.63 o 17 3 0 852.62 872.43 60.06 o 18 3 0 213.41 185.04 31.94 o 19 3 0 3033.99 3108.18 134.35 o 20 3 0 1503.99 1449.42 83.32 o 21 3 0 3120.76 3228.99 140.95 o 22 3 0 1599.40 1607.03 91.65 o 23 3 0 690.80 678.71 57.63 o 0 4 0 8339.40 8354.10 144.48 o 1 4 0 2456.50 2385.74 32.63 o 2 4 0 1687.22 1676.18 25.45 o 3 4 0 355.78 375.97 10.43 o 4 4 0 1712.58 1773.40 32.22 o 5 4 0 3908.58 3950.04 66.65 o 6 4 0 3346.59 3307.68 52.45 o 7 4 0 2087.59 2057.60 37.04 o 8 4 0 672.11 645.12 23.78 o 9 4 0 281.93 323.19 21.74 o 10 4 0 951.14 866.27 69.94 o 11 4 0 1055.06 1057.97 41.65 o 12 4 0 5310.71 5328.49 130.89 o 13 4 0 2730.15 2654.63 104.32 o 14 4 0 95.57 110.64 19.96 o 15 4 0 33.10 38.53 23.43 o 16 4 0 2616.87 2683.24 81.72 o 17 4 0 1168.48 1215.43 74.99 o 18 4 0 809.94 819.31 61.80 o 19 4 0 673.23 644.34 56.24 o 20 4 0 54.98 80.20 27.77 o 21 4 0 0.21 18.40 17.36 o 1 5 0 409.01 412.62 17.52 o 2 5 0 713.72 709.99 22.48 o 3 5 0 862.16 868.00 25.26 o 4 5 0 622.62 606.47 23.75 o 5 5 0 123.56 136.30 12.10 o 6 5 0 5.57 2.86 4.94 o 7 5 0 59.91 44.15 9.29 o 8 5 0 1230.67 1239.36 52.87 o 9 5 0 630.82 633.74 26.02 o 10 5 0 814.96 800.69 29.59 o 11 5 0 204.71 179.29 21.36 o 12 5 0 10.25 5.17 6.30 o 13 5 0 10.92 10.89 10.03 o 14 5 0 794.36 772.44 39.37 o 15 5 0 51.60 57.97 15.17 o 16 5 0 35.53 41.70 14.73 o 17 5 0 504.14 545.44 37.78 o 18 5 0 76.79 61.45 25.34 o 19 5 0 70.39 79.85 26.73 o 0 6 0 3587.13 3699.75 149.63 o 1 6 0 11.44 33.41 18.75 o 2 6 0 57.14 50.96 20.14 o 3 6 0 3.15 -6.73 16.32 o 4 6 0 1348.30 1339.12 89.74 o 5 6 0 0.23 5.05 14.93 o 6 6 0 2.46 -5.34 8.16 o 7 6 0 431.34 427.54 34.12 o 8 6 0 76.26 87.65 17.49 o 9 6 0 0.79 -4.18 9.74 o 10 6 0 442.54 446.46 51.03 o 11 6 0 132.46 149.84 23.96 o 12 6 0 5.06 22.70 12.75 o 13 6 0 243.93 250.50 52.25 o 14 6 0 0.11 17.40 12.85 o 15 6 0 41.33 12.94 21.87 o 16 6 0 81.63 74.48 18.33 o 1 7 0 1603.30 1626.01 66.15 o 2 7 0 156.31 163.12 24.30 o 3 7 0 20.11 29.35 16.14 o 4 7 0 186.59 224.20 29.08 o 5 7 0 76.40 119.63 21.64 o 6 7 0 84.31 89.54 19.88 o 7 7 0 45.77 11.68 19.61 o 8 7 0 0.76 4.84 10.50 o 9 7 0 517.38 565.23 43.93 o 10 7 0 41.72 43.40 23.95 o 11 7 0 70.22 47.21 25.00 o -24 1 1 90.99 65.23 13.82 o -23 1 1 60.98 98.26 15.39 o -22 1 1 110.12 117.30 16.76 o -21 1 1 82.75 72.34 12.44 o -20 1 1 75.85 77.22 18.77 o -19 1 1 15.34 19.62 13.03 o -18 1 1 271.21 306.34 16.75 o -17 1 1 472.60 454.23 17.24 o -16 1 1 299.48 320.19 18.16 o -15 1 1 380.26 383.15 20.13 o -14 1 1 600.01 617.12 21.32 o -13 1 1 162.25 192.63 11.76 o -12 1 1 1476.64 1509.93 53.29 o -11 1 1 1685.39 1610.94 36.86 o -10 1 1 146.56 142.54 10.81 o -9 1 1 42.84 31.68 4.89 o -8 1 1 4783.19 4978.34 58.90 o -7 1 1 5.41 15.50 4.53 o -6 1 1 9.94 10.37 3.17 o -5 1 1 4834.14 4795.82 132.11 o -4 1 1 1567.92 1679.98 40.88 o -3 1 1 2181.97 2127.77 33.40 o -2 1 1 6124.01 6106.92 87.38 o -1 1 1 249.33 227.18 4.85 o 0 1 1 2909.80 2969.59 38.93 o 1 1 1 155.68 148.97 4.23 o 2 1 1 3203.06 2966.39 202.31 o 3 1 1 341.40 329.20 13.58 o 4 1 1 142.19 140.26 9.64 o 5 1 1 296.99 293.89 10.01 o 6 1 1 5752.22 5780.03 113.20 o 7 1 1 824.39 839.81 21.77 o 8 1 1 92.80 116.48 7.72 o 9 1 1 333.78 326.38 13.32 o 10 1 1 1779.02 1932.88 40.30 o 11 1 1 43.43 53.91 8.62 o 12 1 1 106.53 70.41 8.48 o 13 1 1 2360.29 2329.96 66.14 o 14 1 1 410.67 430.78 22.82 o 15 1 1 1.50 5.44 6.92 o 16 1 1 145.76 150.25 18.72 o 17 1 1 771.29 770.54 36.10 o 18 1 1 1454.36 1471.34 53.10 o 19 1 1 366.51 380.62 39.06 o 20 1 1 17.28 20.17 11.40 o 21 1 1 107.69 131.84 19.01 o 22 1 1 21.38 20.31 11.05 o 23 1 1 278.32 307.07 30.20 o 24 1 1 861.01 888.11 44.27 o -24 2 1 14.94 10.76 18.05 o -23 2 1 4.84 8.68 15.62 o -22 2 1 1344.95 1335.90 79.85 o -21 2 1 2230.52 2110.42 103.80 o -20 2 1 568.77 574.56 48.26 o -19 2 1 284.71 324.56 27.82 o -18 2 1 916.69 900.05 38.80 o -17 2 1 18.22 17.88 6.60 o -16 2 1 2087.29 2129.96 47.70 o -15 2 1 4500.43 4497.93 112.90 o -14 2 1 3650.57 3682.74 109.04 o -13 2 1 521.97 520.52 14.62 o -12 2 1 1272.34 1295.24 33.53 o -11 2 1 1304.18 1288.84 23.58 o -10 2 1 2220.35 2184.06 37.21 o -9 2 1 4972.99 5014.89 75.64 o -8 2 1 8042.26 8303.06 95.21 o -7 2 1 288.89 303.17 7.74 o -6 2 1 1282.16 1257.11 20.63 o -5 2 1 4.23 11.04 2.58 o -4 2 1 13603.63 13619.58 157.69 o -3 2 1 8133.66 8362.08 124.37 o -2 2 1 4822.61 4784.87 71.93 o -1 2 1 548.68 548.38 10.91 o 0 2 1 576.32 610.92 10.47 o 1 2 1 747.86 782.87 13.50 o 2 2 1 9343.41 9325.01 118.74 o 3 2 1 4145.56 3689.21 252.06 o 4 2 1 4812.78 4595.46 133.59 o 5 2 1 679.85 661.72 14.97 o 6 2 1 2812.30 2951.77 45.73 o 7 2 1 138.11 112.41 8.12 o 8 2 1 3627.82 3648.19 51.51 o 9 2 1 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109.25 o 16 4 1 1867.89 1899.47 75.16 o 17 4 1 994.77 999.84 68.04 o 18 4 1 47.43 81.58 25.69 o 19 4 1 696.99 701.28 59.71 o 20 4 1 2273.23 2227.07 114.22 o 21 4 1 1587.37 1821.93 102.41 o -19 5 1 1543.90 1529.61 90.96 o -18 5 1 2041.93 2239.22 112.48 o -17 5 1 6387.13 6286.83 229.48 o -16 5 1 2464.69 2535.80 81.50 o -15 5 1 14.34 25.97 12.50 o -14 5 1 1092.40 1161.01 48.69 o -12 5 1 4021.14 3704.84 367.82 o -11 5 1 6504.76 6235.99 188.51 o -10 5 1 4115.60 4002.84 105.44 o -9 5 1 215.66 215.98 18.14 o -8 5 1 1851.82 1861.24 48.72 o -7 5 1 2847.39 2904.50 65.94 o -6 5 1 8388.40 8202.50 215.78 o -5 5 1 7784.43 7924.38 297.35 o -4 5 1 5126.06 4925.93 98.56 o -3 5 1 336.41 346.15 27.01 o -2 5 1 2722.71 2724.80 53.31 o -1 5 1 3687.05 3662.72 66.68 o 0 5 1 4919.06 4862.13 83.42 o 1 5 1 15851.72 16105.73 238.48 o 2 5 1 3031.98 3044.83 58.15 o 3 5 1 237.29 269.12 16.39 o 4 5 1 1875.68 1900.58 41.13 o 5 5 1 6027.24 5831.41 96.43 o 6 5 1 2983.50 2969.06 90.36 o 7 5 1 11540.53 11249.03 199.53 o 8 5 1 1264.03 1279.73 38.28 o 9 5 1 133.61 141.15 15.19 o 10 5 1 257.03 324.89 22.15 o 13 5 1 4620.28 4640.56 328.59 o 14 5 1 307.23 391.87 33.21 o 15 5 1 0.08 8.30 10.40 o 16 5 1 25.14 18.79 12.35 o 17 5 1 1641.40 1698.00 84.71 o 18 5 1 3936.14 3734.82 159.70 o 19 5 1 2829.66 2878.01 135.05 o -15 6 1 3078.88 3106.18 363.14 o -14 6 1 3784.55 3877.40 314.53 o -13 6 1 1099.82 1097.69 90.26 o -12 6 1 403.96 403.30 56.59 o -11 6 1 364.65 382.58 45.13 o -10 6 1 3125.34 2917.24 125.33 o -9 6 1 8063.57 7873.91 212.47 o -8 6 1 3082.75 3158.39 93.41 o -7 6 1 765.26 788.72 49.82 o -5 6 1 418.05 412.78 44.26 o -4 6 1 4716.87 4714.62 220.62 o -3 6 1 8784.00 8662.01 204.11 o -2 6 1 3698.12 3755.21 106.26 o -1 6 1 862.24 875.50 42.45 o 0 6 1 374.66 375.91 31.66 o 1 6 1 1466.10 1506.33 58.03 o 2 6 1 3982.90 4057.29 112.43 o 3 6 1 2282.34 2326.65 76.34 o 4 6 1 8332.35 7948.99 190.12 o 5 6 1 1451.51 1451.01 56.34 o 6 6 1 139.56 153.28 26.91 o 8 6 1 4131.44 4057.62 112.89 o 9 6 1 2887.60 3160.65 94.63 o 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