#------------------------------------------------------------------------------ #$Date: 2017-01-12 04:06:02 +0200 (Thu, 12 Jan 2017) $ #$Revision: 190422 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020704.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_2020704 _cell_angle_alpha 90.000 _cell_angle_beta 117.225 _cell_angle_gamma 90.000 _cell_length_a 29.5250 _cell_length_b 4.9400 _cell_length_c 25.6630 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8063 _cod_data_source_file cu3109Isup2.hkl _cod_data_source_block I _shelx_title ' SIR2014 run in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 414.68 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 121934.12 89886.82 1624.26 o 4 0 0 23205.66 22861.20 968.51 o 6 0 0 23334.96 24030.04 2362.98 o 8 0 0 17315.61 16274.31 269.64 o 10 0 0 27743.74 25275.16 429.79 o 12 0 0 34056.70 30456.84 445.87 o 14 0 0 7728.03 7386.81 216.98 o 18 0 0 7912.87 6445.59 586.72 o 20 0 0 4189.21 4431.08 87.25 o 22 0 0 877.52 874.74 48.52 o 24 0 0 522.49 694.38 48.53 o 26 0 0 823.09 996.93 57.82 o 28 0 0 1149.27 1352.89 55.62 o 30 0 0 182.01 126.46 36.61 o 32 0 0 233.82 29.45 48.48 o 1 1 0 83.68 258.54 79.44 o 3 1 0 4813.39 5273.88 170.41 o 5 1 0 2421.12 2519.53 119.91 o 7 1 0 1836.59 1955.55 118.48 o 9 1 0 6320.65 6366.18 135.53 o 11 1 0 2246.63 3049.39 192.26 o 13 1 0 71.22 31.35 54.26 o 15 1 0 13.39 72.54 47.83 o 17 1 0 21.92 22.48 21.87 o 19 1 0 208.42 253.39 28.79 o 21 1 0 869.36 913.36 49.20 o 23 1 0 165.09 153.15 35.99 o 25 1 0 0.07 18.86 32.37 o 27 1 0 2.63 -28.39 28.39 o 29 1 0 13.72 15.38 23.08 o 31 1 0 11.39 -0.64 32.08 o 0 2 0 13141.65 11769.10 759.92 o 2 2 0 10975.93 10710.57 275.02 o 4 2 0 10046.18 9128.23 549.18 o 6 2 0 15020.50 13202.90 619.67 o 8 2 0 5027.34 4361.71 141.53 o 10 2 0 808.13 668.21 61.56 o 12 2 0 10600.89 9273.64 149.61 o 14 2 0 8557.41 7696.15 153.97 o 16 2 0 5943.66 5017.82 190.23 o 18 2 0 2914.85 2613.44 202.67 o 20 2 0 2192.76 2260.23 76.02 o 22 2 0 2090.54 2048.45 72.47 o 24 2 0 938.97 973.95 45.11 o 26 2 0 1014.62 1093.94 52.33 o 28 2 0 483.45 517.69 46.95 o 30 2 0 302.19 126.87 43.32 o 1 3 0 56.62 307.08 50.96 o 3 3 0 17.91 201.03 40.27 o 5 3 0 21.79 148.73 32.54 o 7 3 0 465.38 477.65 41.56 o 9 3 0 833.35 743.57 67.90 o 11 3 0 1090.25 1184.76 78.04 o 13 3 0 2.35 62.07 48.60 o 15 3 0 412.86 491.14 52.07 o 17 3 0 3.37 -23.75 47.62 o 19 3 0 5.63 -18.27 40.92 o 21 3 0 21.67 -40.51 64.93 o 23 3 0 16.92 44.86 49.39 o 25 3 0 0.11 40.63 38.04 o 27 3 0 2.81 -15.88 51.02 o 0 4 0 575.23 788.33 125.07 o 2 4 0 1857.86 1850.00 76.59 o 4 4 0 2449.89 2729.93 101.03 o 6 4 0 2535.05 2865.85 106.47 o 8 4 0 1738.74 2026.18 90.08 o 10 4 0 1726.67 1866.69 73.98 o 12 4 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o -3 1 1 911.10 1574.38 245.95 o -1 1 1 7175.91 6978.19 222.88 o 1 1 1 36106.52 34248.80 907.55 o 3 1 1 390.49 2767.75 165.87 o 5 1 1 2507.23 2567.88 161.97 o 7 1 1 22262.87 23658.15 508.45 o 9 1 1 4987.44 4446.74 125.06 o 11 1 1 19069.24 19148.77 247.65 o 13 1 1 10601.39 10298.87 184.32 o 15 1 1 2232.47 1937.98 60.16 o 17 1 1 2285.13 2102.01 55.20 o 19 1 1 3216.44 3132.89 141.69 o 21 1 1 2392.80 2570.40 80.04 o 23 1 1 2466.20 2802.72 76.78 o 25 1 1 1576.37 1825.72 63.82 o 27 1 1 946.87 1172.44 51.15 o 29 1 1 435.94 465.05 36.89 o 31 1 1 191.04 92.48 21.87 o -30 2 1 1.18 0.80 17.46 o -28 2 1 30.05 40.52 24.12 o -26 2 1 0.42 7.13 23.74 o -24 2 1 757.21 648.82 40.85 o -22 2 1 199.61 180.44 40.69 o -20 2 1 24.73 109.27 45.25 o -18 2 1 2.49 18.65 35.77 o -16 2 1 17.94 64.84 31.56 o -14 2 1 235.05 264.62 32.24 o -12 2 1 244.15 365.86 44.15 o -10 2 1 1284.72 1048.96 94.30 o -8 2 1 0.11 90.88 42.71 o -6 2 1 13.55 99.85 82.78 o -4 2 1 32.80 211.17 69.12 o -2 2 1 179.11 211.00 75.95 o 0 2 1 1337.59 1312.77 98.94 o 2 2 1 1154.60 1337.71 95.47 o 4 2 1 2157.82 2078.12 124.04 o 6 2 1 50.13 207.39 56.71 o 8 2 1 3104.55 3390.06 277.13 o 10 2 1 342.63 385.01 41.14 o 12 2 1 1100.02 1211.16 57.55 o 14 2 1 1.26 16.74 24.85 o 16 2 1 112.10 134.25 29.17 o 18 2 1 544.79 575.89 47.58 o 20 2 1 464.60 428.03 46.06 o 22 2 1 19.33 44.44 37.21 o 24 2 1 39.88 40.45 25.90 o 26 2 1 177.10 198.76 35.37 o 28 2 1 31.67 35.79 32.32 o 30 2 1 0.40 -8.65 19.26 o -27 3 1 388.67 384.13 72.86 o -25 3 1 577.57 670.59 81.19 o -23 3 1 782.34 845.48 98.86 o -21 3 1 573.09 645.79 166.95 o -19 3 1 1121.14 1272.27 77.18 o -17 3 1 1655.29 1731.93 93.75 o -15 3 1 4414.02 4210.68 103.19 o -13 3 1 4797.35 4647.34 130.79 o -11 3 1 5969.45 5625.14 175.22 o -9 3 1 3645.24 3475.45 129.48 o -7 3 1 3363.35 3146.47 78.84 o -5 3 1 8244.49 7512.39 133.61 o -3 3 1 14046.97 12995.29 246.11 o -1 3 1 10728.12 9342.90 168.81 o 1 3 1 12915.05 12304.38 251.20 o 3 3 1 12060.14 10494.93 140.21 o 5 3 1 5848.88 5261.68 95.26 o 7 3 1 3053.89 2738.71 122.62 o 9 3 1 4081.22 3486.87 115.59 o 11 3 1 1797.64 1874.88 89.50 o 13 3 1 5492.67 5095.48 116.19 o 15 3 1 4648.33 4588.53 139.25 o 17 3 1 1510.03 1762.09 88.91 o 19 3 1 569.76 678.99 54.29 o 21 3 1 296.72 400.94 66.71 o 23 3 1 296.71 292.04 63.04 o 25 3 1 335.25 301.39 61.28 o 27 3 1 335.50 68.49 102.63 o -24 4 1 27.80 9.54 26.42 o -22 4 1 4.17 19.98 45.84 o -20 4 1 9.40 -5.51 43.17 o -18 4 1 60.46 20.58 55.31 o -16 4 1 140.57 251.59 52.16 o -14 4 1 24.00 235.41 53.91 o -12 4 1 152.51 124.02 53.52 o -10 4 1 66.13 160.61 49.76 o -8 4 1 19.56 0.90 53.55 o -6 4 1 139.34 136.76 54.53 o -4 4 1 108.57 195.88 50.37 o -2 4 1 380.82 315.00 50.41 o 0 4 1 138.52 116.92 46.25 o 2 4 1 6.97 80.63 45.43 o 4 4 1 97.65 248.34 52.37 o 6 4 1 127.54 209.56 56.76 o 8 4 1 2.33 59.19 61.65 o 10 4 1 123.76 189.11 48.21 o 12 4 1 337.44 385.25 66.56 o 14 4 1 232.53 276.36 52.28 o 16 4 1 46.01 30.53 39.75 o 18 4 1 8.39 25.02 39.41 o 20 4 1 0.13 -4.46 39.01 o 22 4 1 15.34 37.49 43.49 o -19 5 1 279.88 63.86 38.96 o -17 5 1 402.96 362.57 41.99 o -15 5 1 202.21 311.61 49.08 o -13 5 1 174.06 257.99 45.62 o -11 5 1 336.47 509.59 104.82 o -9 5 1 186.66 348.74 48.20 o -7 5 1 372.38 499.87 53.39 o -5 5 1 669.35 851.77 91.78 o -3 5 1 1691.61 1959.62 119.12 o -1 5 1 1733.97 2169.90 84.35 o 1 5 1 1338.44 1645.92 141.73 o 3 5 1 667.07 832.43 71.63 o 5 5 1 476.09 546.40 61.87 o 7 5 1 661.39 829.33 59.39 o 9 5 1 847.73 1021.80 62.25 o 11 5 1 664.28 755.53 65.89 o 13 5 1 404.44 453.67 49.36 o 15 5 1 486.76 538.86 65.39 o 17 5 1 483.29 164.68 49.14 o -6 6 1 13.58 22.23 44.86 o -4 6 1 32.07 13.33 17.45 o -2 6 1 13.83 -5.83 17.68 o 0 6 1 11.10 -1.66 16.12 o 2 6 1 0.13 -5.06 15.40 o 4 6 1 0.19 9.47 28.82 o -32 0 2 161.92 112.65 37.71 o -30 0 2 554.96 564.58 38.98 o -28 0 2 1746.65 1982.14 70.03 o -26 0 2 1899.84 2403.01 77.65 o -24 0 2 1108.80 1215.68 51.96 o -22 0 2 3923.31 4061.46 113.12 o -20 0 2 8529.47 8539.75 161.88 o -18 0 2 3075.80 2575.31 93.02 o -16 0 2 4311.35 3542.53 143.73 o -14 0 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o -15 1 2 53.36 96.68 68.89 o -13 1 2 264.45 482.14 54.69 o -11 1 2 299.18 373.39 43.49 o -9 1 2 101.23 304.34 52.58 o -7 1 2 2972.75 2948.59 234.84 o -5 1 2 1018.70 1196.31 82.49 o -3 1 2 13758.06 12828.71 351.72 o -1 1 2 5.17 426.47 65.76 o 1 1 2 2012.60 1819.70 96.82 o 3 1 2 3166.48 3221.99 168.17 o 5 1 2 244.41 364.90 62.64 o 7 1 2 6377.22 6001.54 377.65 o 9 1 2 2098.53 2434.25 84.41 o 11 1 2 2540.59 2480.10 111.37 o 13 1 2 4.25 56.53 35.79 o 15 1 2 170.77 180.04 23.73 o 17 1 2 44.70 49.45 25.97 o 19 1 2 499.37 490.71 38.22 o 21 1 2 37.48 22.49 32.95 o 23 1 2 355.00 371.96 44.22 o 25 1 2 1.43 5.70 28.47 o 27 1 2 54.95 67.56 35.64 o 29 1 2 18.10 17.61 30.65 o -30 2 2 249.58 282.55 44.69 o -28 2 2 521.00 609.99 41.83 o -26 2 2 568.74 653.56 41.16 o -24 2 2 676.10 834.22 52.64 o -22 2 2 1595.23 1513.74 80.92 o -20 2 2 1419.35 1451.87 100.13 o -18 2 2 2854.49 2455.41 146.75 o -16 2 2 3513.72 3314.21 96.22 o -14 2 2 6121.74 5304.12 123.17 o -6 2 2 10619.52 9586.38 375.20 o -4 2 2 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571.78 45.55 o 5 3 2 138.93 138.26 33.98 o 7 3 2 291.06 210.44 36.20 o 9 3 2 257.92 471.52 44.00 o 11 3 2 82.25 178.00 50.61 o 13 3 2 417.87 511.51 52.53 o 15 3 2 433.45 471.36 53.90 o 17 3 2 0.34 -33.32 38.37 o 19 3 2 15.23 67.05 37.38 o 21 3 2 47.74 44.15 45.35 o 23 3 2 191.60 155.69 64.52 o 25 3 2 35.01 55.39 48.47 o 27 3 2 0.08 -0.02 22.02 o -24 4 2 450.16 301.52 56.76 o -22 4 2 245.97 286.30 48.45 o -20 4 2 283.70 323.26 60.06 o -18 4 2 721.61 912.68 77.56 o -16 4 2 2714.29 2931.30 185.81 o -14 4 2 2618.85 2988.10 109.20 o -12 4 2 1423.26 1521.72 83.09 o -10 4 2 1511.57 1595.77 78.08 o -8 4 2 1584.62 1678.54 86.25 o -6 4 2 2195.63 2378.11 95.93 o -4 4 2 2853.23 2911.27 98.22 o -2 4 2 1816.70 1961.73 78.16 o 0 4 2 1846.69 1999.96 80.77 o 2 4 2 2893.17 3226.82 103.21 o 4 4 2 3816.61 4286.14 129.38 o 6 4 2 2095.23 2153.93 102.09 o 8 4 2 1784.60 1861.12 81.55 o 10 4 2 958.38 1202.52 66.15 o 12 4 2 773.44 1106.41 79.19 o 14 4 2 1088.31 1399.56 74.63 o 16 4 2 495.64 666.54 54.99 o 18 4 2 479.55 515.91 60.36 o 20 4 2 268.24 247.30 43.40 o 22 4 2 325.41 277.53 91.12 o -19 5 2 3.10 4.64 30.52 o -17 5 2 7.91 25.18 34.35 o -15 5 2 10.37 5.44 32.89 o -13 5 2 3.93 -17.94 37.58 o -11 5 2 5.00 23.94 57.69 o -9 5 2 40.80 41.46 39.59 o -7 5 2 6.44 62.86 45.60 o -5 5 2 23.90 80.53 63.35 o -3 5 2 0.20 148.70 76.39 o -1 5 2 27.84 54.57 56.81 o 1 5 2 38.10 72.31 50.16 o 3 5 2 41.23 52.40 56.77 o 5 5 2 216.69 202.48 48.28 o 7 5 2 19.29 74.14 46.20 o 9 5 2 91.75 113.80 45.01 o 11 5 2 0.11 32.19 44.47 o 13 5 2 19.62 31.33 40.09 o 15 5 2 68.95 63.80 51.23 o 17 5 2 82.17 23.23 19.17 o -6 6 2 74.56 11.32 36.62 o -4 6 2 98.65 38.83 29.30 o -2 6 2 220.95 83.36 26.05 o 0 6 2 396.33 117.40 24.65 o 2 6 2 260.58 65.08 23.77 o 4 6 2 190.58 37.03 36.54 o -33 1 3 337.33 142.84 22.50 o -31 1 3 325.89 357.42 35.10 o -29 1 3 738.58 823.26 48.09 o -27 1 3 2395.27 2809.02 75.55 o -25 1 3 606.26 756.42 40.94 o -23 1 3 938.94 932.31 43.00 o -21 1 3 3867.25 3925.64 105.39 o -19 1 3 7109.20 6724.92 120.38 o -17 1 3 9515.12 8597.43 377.78 o -15 1 3 14213.12 14456.19 287.45 o -13 1 3 17369.18 18675.79 245.43 o -11 1 3 16834.75 12847.34 690.24 o -9 1 3 9773.02 9212.30 163.50 o -7 1 3 6445.14 6997.51 314.90 o -5 1 3 22116.03 20009.28 1026.31 o -3 1 3 5912.37 5443.88 178.23 o -1 1 3 110846.27 109127.62 2419.60 o 1 1 3 100612.32 93180.77 6174.20 o 3 1 3 13543.17 13907.18 216.85 o 5 1 3 20641.55 20174.60 745.42 o 7 1 3 30610.26 31626.96 895.45 o 9 1 3 1938.61 1428.45 69.10 o 11 1 3 10718.39 10689.05 491.03 o 13 1 3 6747.10 6194.24 219.66 o 15 1 3 3101.29 2778.08 58.78 o 17 1 3 2238.23 2179.43 63.74 o 19 1 3 3302.75 3592.62 91.65 o 21 1 3 2896.65 3225.63 82.09 o 23 1 3 2109.46 2437.30 112.61 o 25 1 3 1054.05 1293.93 54.85 o 27 1 3 736.91 815.87 53.72 o 29 1 3 234.19 236.05 40.64 o -30 2 3 10.40 1.48 32.78 o -28 2 3 7.42 13.59 24.71 o -26 2 3 77.28 126.67 28.58 o -24 2 3 813.96 767.87 71.25 o -22 2 3 760.47 675.35 100.25 o -20 2 3 23.67 82.95 50.74 o -18 2 3 7.36 4.89 36.98 o -16 2 3 2.14 115.83 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