#------------------------------------------------------------------------------ #$Date: 2016-06-16 04:30:51 +0300 (Thu, 16 Jun 2016) $ #$Revision: 183498 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020526.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_2020526 _cell_angle_alpha 90.000 _cell_angle_beta 116.850 _cell_angle_gamma 90.000 _cell_length_a 21.6120 _cell_length_b 10.4210 _cell_length_c 19.2460 _exptl_crystal_F_000 1863.52 _reflns_d_resolution_high 0.8255 _cod_data_source_file cu3100Isup2.hkl _cod_data_source_block I _shelx_title ' c in C2/c C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 446.62 _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 4 0 0 32029.50 26346.64 299.49 o 6 0 0 51108.38 53176.34 277.62 o 8 0 0 19943.55 18957.47 113.08 o 10 0 0 14816.22 14208.98 131.31 o 12 0 0 9334.22 9252.32 139.18 o 14 0 0 272.52 201.61 61.02 o 16 0 0 1800.00 1841.60 107.44 o 18 0 0 6407.07 6265.48 264.43 o 20 0 0 3309.91 3199.98 153.43 o 22 0 0 424.91 478.71 112.01 o 1 1 0 88.61 85.59 8.36 o 3 1 0 99977.84 91127.95 429.58 o 5 1 0 154.78 36.26 10.75 o 7 1 0 3087.73 3733.35 48.79 o 9 1 0 672.05 303.89 26.81 o 11 1 0 100.20 117.95 33.99 o 13 1 0 4017.38 4269.36 135.82 o 15 1 0 386.73 326.31 43.69 o 17 1 0 119.14 155.67 36.81 o 19 1 0 13.36 40.02 24.10 o 21 1 0 1801.15 1825.82 84.90 o 23 1 0 396.10 346.62 49.85 o 0 2 0 20970.67 19234.79 286.91 o 2 2 0 5655.74 6178.73 56.75 o 4 2 0 5880.32 6409.94 41.65 o 6 2 0 13.17 49.77 13.08 o 8 2 0 464.14 626.75 26.30 o 10 2 0 4106.27 4366.22 102.35 o 12 2 0 581.51 453.89 42.73 o 14 2 0 143.51 159.48 45.84 o 16 2 0 53.22 74.30 27.63 o 18 2 0 286.56 195.01 71.19 o 20 2 0 760.29 626.79 94.03 o 22 2 0 3.97 29.11 13.68 o 1 3 0 16079.77 15175.79 129.05 o 3 3 0 52674.99 52192.24 346.26 o 5 3 0 3884.05 3599.84 52.33 o 7 3 0 5222.39 6422.86 62.36 o 9 3 0 12606.81 12920.46 112.12 o 11 3 0 598.13 597.62 71.85 o 13 3 0 3586.47 3392.54 173.52 o 15 3 0 3175.78 3030.20 112.19 o 17 3 0 2649.73 2246.10 133.36 o 19 3 0 73.13 74.64 22.64 o 21 3 0 3164.28 3073.00 129.36 o 0 4 0 126600.96 128268.00 1789.53 o 2 4 0 23286.45 23552.35 95.93 o 4 4 0 702.46 559.62 51.31 o 6 4 0 55503.80 57710.07 291.43 o 8 4 0 1599.11 1613.63 49.32 o 10 4 0 10699.27 10860.15 273.53 o 12 4 0 17623.95 18251.34 192.51 o 14 4 0 2580.58 2378.40 71.77 o 16 4 0 5629.77 5405.80 171.40 o 18 4 0 5238.59 5341.63 222.91 o 20 4 0 23.09 43.46 36.13 o 22 4 0 1163.18 1090.84 101.41 o 1 5 0 2485.22 2493.81 76.52 o 3 5 0 2401.20 1863.05 52.09 o 5 5 0 1168.36 1118.38 43.58 o 7 5 0 5204.87 5452.51 120.55 o 9 5 0 661.35 619.65 45.59 o 11 5 0 9.33 12.40 30.19 o 13 5 0 1478.62 1633.10 101.94 o 15 5 0 144.96 162.28 40.09 o 17 5 0 204.94 158.73 33.11 o 19 5 0 512.09 431.87 47.65 o 21 5 0 148.63 155.71 35.58 o 0 6 0 28539.27 32090.64 815.57 o 2 6 0 3149.36 3176.03 83.20 o 4 6 0 1114.74 1215.68 50.35 o 6 6 0 1475.48 1300.80 69.03 o 8 6 0 60.34 32.68 23.65 o 10 6 0 199.65 115.32 32.88 o 12 6 0 4459.14 4356.98 95.57 o 14 6 0 1258.52 1170.71 96.73 o 16 6 0 510.75 524.66 59.64 o 18 6 0 1237.21 1194.89 69.00 o 20 6 0 16.28 46.73 31.39 o 1 7 0 36.28 44.75 30.49 o 3 7 0 4372.64 4124.51 136.25 o 5 7 0 3857.06 3692.74 136.15 o 7 7 0 1804.72 1889.06 103.69 o 9 7 0 8097.36 8489.51 164.19 o 11 7 0 61.79 59.20 18.71 o 13 7 0 252.24 286.44 30.48 o 15 7 0 6258.53 6084.64 178.59 o 17 7 0 768.18 638.48 97.55 o 19 7 0 821.02 740.24 105.31 o 0 8 0 10581.71 10119.72 280.16 o 2 8 0 3524.57 3523.99 142.41 o 4 8 0 1973.22 1864.01 88.49 o 6 8 0 16160.29 16849.75 214.15 o 8 8 0 553.65 563.66 67.06 o 10 8 0 2043.94 2343.91 97.56 o 12 8 0 4103.64 4056.01 170.21 o 14 8 0 5.00 97.44 37.38 o 16 8 0 1668.18 1760.21 136.05 o 18 8 0 1122.47 941.26 123.92 o 1 9 0 1444.98 1336.32 144.91 o 3 9 0 689.88 769.63 105.56 o 5 9 0 258.24 264.31 51.46 o 7 9 0 644.89 702.96 78.36 o 9 9 0 361.41 335.12 56.92 o 11 9 0 163.08 89.16 36.95 o 13 9 0 542.75 678.76 70.99 o 15 9 0 40.36 128.33 38.99 o 0 10 0 401.43 166.30 104.68 o 2 10 0 71.83 65.01 36.36 o 4 10 0 1243.29 1296.09 111.27 o 6 10 0 1756.63 1650.64 91.39 o 8 10 0 46.44 92.68 30.29 o 10 10 0 172.33 161.70 47.34 o 12 10 0 265.53 361.16 46.63 o 14 10 0 104.30 98.39 36.20 o 1 11 0 988.11 1078.08 129.80 o 3 11 0 3066.38 2768.38 102.65 o 5 11 0 489.75 584.71 64.96 o 7 11 0 183.82 201.92 64.67 o 9 11 0 1944.54 2099.38 132.75 o 11 11 0 514.57 402.20 87.62 o 0 12 0 247.44 372.74 85.85 o 2 12 0 150.35 73.01 37.15 o 4 12 0 1198.27 1118.05 114.68 o 6 12 0 1705.84 1773.10 149.40 o -23 1 1 431.88 628.49 89.93 o -21 1 1 1796.83 1764.38 114.33 o -19 1 1 3268.49 3130.92 131.10 o -17 1 1 3838.57 3748.63 133.37 o -15 1 1 13000.78 13304.45 175.57 o -13 1 1 481.91 404.85 47.23 o -11 1 1 17931.41 18918.89 120.39 o -9 1 1 448.45 241.52 18.76 o -7 1 1 2121.86 2310.69 35.33 o -5 1 1 17957.13 19613.48 84.85 o -3 1 1 36005.52 34014.04 226.60 o 1 1 1 22260.27 25667.96 126.41 o 3 1 1 7959.85 7103.07 38.58 o 5 1 1 3013.69 3385.16 45.15 o 7 1 1 769.44 589.25 34.04 o 9 1 1 116.79 213.56 26.53 o 11 1 1 273.31 391.95 66.63 o 13 1 1 7763.86 7722.56 162.36 o 15 1 1 9504.41 9722.92 231.66 o 17 1 1 13.79 48.49 28.37 o 19 1 1 437.26 464.52 52.55 o 21 1 1 586.03 744.64 81.52 o -22 2 1 107.10 133.90 46.54 o -20 2 1 1515.66 1375.37 62.40 o -18 2 1 5121.50 5009.46 119.67 o -16 2 1 10544.56 10060.46 204.30 o -14 2 1 6819.02 6630.29 109.76 o -12 2 1 4408.55 4467.29 161.05 o -10 2 1 3172.27 2429.95 49.08 o -8 2 1 13633.23 12228.04 72.94 o -6 2 1 34431.30 35191.26 279.34 o -2 2 1 75017.52 72138.37 320.38 o 0 2 1 70221.82 76315.68 572.24 o 2 2 1 36329.71 33738.87 136.72 o 4 2 1 4406.99 3056.32 42.08 o 6 2 1 6719.10 6770.12 47.40 o 8 2 1 711.29 616.37 26.59 o 10 2 1 5056.04 4107.19 86.74 o 12 2 1 3016.92 3015.77 109.28 o 14 2 1 87.25 151.63 30.30 o 16 2 1 1082.06 1143.21 117.63 o 18 2 1 3442.71 3463.17 137.37 o 20 2 1 6.73 84.14 35.66 o 22 2 1 826.17 914.36 72.36 o -23 3 1 6.77 23.22 28.01 o -21 3 1 295.31 300.58 50.36 o -19 3 1 871.47 871.95 87.43 o -17 3 1 2922.63 2802.94 80.23 o -15 3 1 1056.48 990.72 75.94 o -13 3 1 8496.08 9232.15 133.88 o -11 3 1 75.06 42.77 19.11 o -9 3 1 5918.75 5410.44 90.94 o -7 3 1 155.62 97.77 18.01 o -5 3 1 4508.32 4928.94 59.80 o -3 3 1 23949.19 28783.54 118.22 o -1 3 1 199467.00 198462.61 2549.17 o 1 3 1 94091.63 102841.01 546.13 o 3 3 1 25669.30 24285.93 105.31 o 5 3 1 0.38 60.54 13.63 o 7 3 1 22194.78 23165.63 142.60 o 9 3 1 1308.50 1259.65 43.47 o 11 3 1 15.33 46.00 15.40 o 13 3 1 2170.12 2225.84 92.53 o 15 3 1 4646.86 4492.34 119.13 o 17 3 1 414.13 361.90 52.74 o 19 3 1 1052.56 1088.77 66.71 o 21 3 1 788.41 673.74 86.89 o -22 4 1 86.39 80.89 26.75 o -20 4 1 106.45 147.63 62.45 o -18 4 1 19.72 85.41 25.54 o -16 4 1 965.14 895.76 132.53 o -14 4 1 56.87 29.14 54.92 o -12 4 1 20.07 57.05 21.37 o -10 4 1 239.89 81.92 21.86 o -8 4 1 9.88 68.34 27.13 o -6 4 1 1581.69 2167.29 60.47 o -4 4 1 13978.58 15884.53 87.97 o -2 4 1 4.38 40.85 13.71 o 0 4 1 1865.32 1359.17 37.28 o 2 4 1 6895.75 7496.28 49.69 o 4 4 1 18.76 13.98 16.36 o 6 4 1 546.06 468.24 69.70 o 8 4 1 3701.61 3498.33 102.08 o 10 4 1 59.50 161.05 35.15 o 12 4 1 467.41 436.66 44.44 o 14 4 1 182.69 220.64 50.63 o 16 4 1 22.83 74.99 26.92 o 18 4 1 1.39 37.81 33.90 o 20 4 1 1011.26 904.52 67.65 o -21 5 1 1070.36 1258.66 86.95 o -19 5 1 9.39 41.94 27.37 o -17 5 1 1355.48 1329.38 76.35 o -15 5 1 2636.95 2738.03 82.33 o -13 5 1 1928.45 1790.14 98.69 o -11 5 1 849.64 742.72 51.43 o -9 5 1 2664.68 2589.01 110.09 o -7 5 1 3076.23 3037.97 77.37 o -5 5 1 16089.97 14380.85 137.82 o -3 5 1 26375.24 28233.92 199.93 o -1 5 1 4102.82 3987.45 67.52 o 1 5 1 53453.65 53620.61 407.90 o 3 5 1 17749.33 18951.28 234.43 o 5 5 1 1172.07 1439.88 57.61 o 7 5 1 10998.35 11468.11 185.16 o 9 5 1 7818.25 8153.44 125.43 o 11 5 1 973.41 1111.71 68.11 o 13 5 1 2531.49 2339.14 113.58 o 15 5 1 814.69 942.79 111.61 o 17 5 1 9.09 112.12 37.91 o 19 5 1 1411.20 1494.00 76.95 o -20 6 1 90.93 237.88 44.50 o -18 6 1 1557.73 1732.71 124.95 o -16 6 1 583.05 641.26 62.34 o -14 6 1 947.69 1058.01 63.51 o -12 6 1 3280.14 3309.96 109.99 o -10 6 1 7897.20 8205.42 170.83 o -8 6 1 5854.60 5692.86 201.66 o -6 6 1 8927.46 9020.67 106.34 o -4 6 1 673.20 824.09 48.95 o -2 6 1 16369.36 15198.88 151.76 o 0 6 1 6603.80 6841.98 109.76 o 2 6 1 113.92 75.94 29.08 o 4 6 1 16180.21 16917.94 175.29 o 6 6 1 9702.55 9647.78 177.51 o 8 6 1 68.80 84.55 27.07 o 10 6 1 1940.96 2090.80 95.37 o 12 6 1 4814.17 4868.24 165.03 o 14 6 1 54.36 62.47 25.22 o 16 6 1 2712.43 3028.05 106.62 o 18 6 1 1036.99 1092.01 88.67 o 20 6 1 59.85 87.90 36.13 o -19 7 1 160.60 112.46 28.84 o -17 7 1 192.94 126.78 30.29 o -15 7 1 1108.40 1188.78 71.82 o -13 7 1 1073.61 1171.51 98.30 o -11 7 1 1484.84 1454.87 65.37 o -9 7 1 3219.93 3159.65 90.21 o -7 7 1 584.08 472.58 63.22 o -5 7 1 1150.89 1112.03 57.75 o -3 7 1 61.38 110.94 30.79 o -1 7 1 7765.33 8393.88 141.14 o 1 7 1 4755.11 4666.60 134.61 o 3 7 1 881.36 959.76 95.02 o 5 7 1 12.83 70.61 22.22 o 7 7 1 1932.02 1870.77 81.71 o 9 7 1 606.41 614.20 53.18 o 11 7 1 397.26 454.90 54.47 o 13 7 1 226.60 284.47 53.19 o 15 7 1 1932.64 1967.74 123.98 o 17 7 1 31.28 37.65 30.25 o -18 8 1 46.11 80.38 28.07 o -16 8 1 817.15 762.94 97.81 o -14 8 1 14.52 83.75 29.02 o -12 8 1 402.94 479.61 60.23 o -10 8 1 21.05 85.72 25.85 o -8 8 1 874.15 795.63 55.83 o -6 8 1 2287.23 2014.03 218.11 o -4 8 1 7.10 73.78 34.29 o -2 8 1 492.52 515.77 53.50 o 0 8 1 1583.56 1636.02 72.55 o 2 8 1 695.32 760.81 72.64 o 4 8 1 4.42 21.94 39.72 o 6 8 1 804.47 829.72 54.66 o 8 8 1 83.01 67.53 28.98 o 10 8 1 1747.23 1557.68 84.29 o 12 8 1 193.84 246.06 41.91 o 14 8 1 17.50 73.85 28.13 o 16 8 1 442.19 547.75 58.83 o -15 9 1 1748.60 1682.54 99.93 o -13 9 1 6.42 50.77 27.65 o -11 9 1 3236.53 3460.70 152.82 o -9 9 1 5459.62 5761.27 193.54 o -7 9 1 417.34 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1388.19 1215.85 148.99 o 5 11 1 48.33 56.56 36.50 o 7 11 1 112.54 158.98 52.87 o 9 11 1 186.64 217.73 60.72 o -6 12 1 132.75 127.44 45.78 o -4 12 1 264.40 253.68 54.53 o -2 12 1 156.79 209.86 50.80 o 0 12 1 10.97 45.02 41.61 o 2 12 1 6.65 84.52 23.95 o 4 12 1 63.70 87.97 35.39 o 6 12 1 11.19 60.85 26.83 o -24 0 2 3307.17 3101.67 264.22 o -22 0 2 0.11 101.40 37.38 o -20 0 2 7513.08 7221.44 487.40 o -18 0 2 7300.81 7789.10 802.17 o -16 0 2 132.78 85.81 31.96 o -14 0 2 17691.66 17215.54 299.35 o -12 0 2 42832.70 46309.25 347.85 o -10 0 2 3979.19 4586.98 93.37 o -8 0 2 5648.87 4531.42 81.10 o -6 0 2 109193.16 113337.86 2474.25 o -4 0 2 119333.53 105833.58 1026.50 o -2 0 2 49045.59 47196.41 458.38 o 2 0 2 27428.67 29173.27 401.20 o 4 0 2 30336.25 28815.12 245.58 o 6 0 2 14806.45 15346.56 131.31 o 8 0 2 1890.18 2135.11 111.75 o 10 0 2 42006.48 42016.22 498.27 o 12 0 2 297.80 217.20 53.71 o 14 0 2 7514.96 8024.62 234.47 o 16 0 2 1762.22 1631.16 136.63 o 18 0 2 2597.70 2447.85 150.59 o 20 0 2 416.12 570.43 86.72 o 22 0 2 1726.96 1710.03 293.66 o -23 1 2 556.01 403.18 82.41 o -21 1 2 783.35 782.04 95.75 o -19 1 2 924.49 770.41 63.46 o -17 1 2 6232.48 6147.69 149.32 o -15 1 2 5007.25 4249.28 139.45 o -13 1 2 592.34 733.81 55.35 o -11 1 2 2350.38 2358.07 70.11 o -9 1 2 7298.13 6088.72 79.77 o -7 1 2 20596.04 17951.98 78.22 o -5 1 2 70.96 79.28 11.18 o -3 1 2 66.06 78.29 13.30 o -1 1 2 212.14 80.07 9.49 o 1 1 2 54923.59 57433.91 318.87 o 3 1 2 4335.95 3572.79 63.44 o 5 1 2 143.23 317.92 19.71 o 7 1 2 3822.40 3858.00 57.31 o 9 1 2 3051.35 2657.66 117.12 o 11 1 2 1619.56 1456.45 109.93 o 13 1 2 5236.52 5545.45 103.23 o 15 1 2 2107.02 1994.28 87.33 o 17 1 2 589.91 539.52 56.81 o 19 1 2 280.42 329.00 56.78 o 21 1 2 1508.07 1648.54 75.51 o -22 2 2 15.00 81.72 42.68 o -20 2 2 59.28 77.73 20.21 o -18 2 2 482.36 430.51 45.27 o -16 2 2 214.44 155.92 25.01 o -14 2 2 14.68 91.62 29.00 o -12 2 2 2.86 17.35 8.78 o -10 2 2 539.71 459.11 35.90 o -8 2 2 143.07 83.62 13.04 o -6 2 2 1663.15 2059.24 38.21 o -4 2 2 11542.39 13226.32 60.67 o -2 2 2 987.78 1415.87 22.19 o 0 2 2 16550.48 16117.68 68.04 o 2 2 2 3453.33 2917.69 36.39 o 4 2 2 463.29 392.41 27.68 o 6 2 2 736.16 1021.33 23.59 o 8 2 2 1419.49 1242.58 42.65 o 10 2 2 6908.50 7962.51 120.70 o 12 2 2 227.25 232.94 35.04 o 14 2 2 573.63 643.54 71.52 o 16 2 2 1002.91 1024.37 108.65 o 18 2 2 18.73 19.35 22.13 o 20 2 2 144.66 130.81 40.66 o -23 3 2 1346.91 1227.67 101.24 o -21 3 2 2472.90 2476.73 75.30 o -19 3 2 220.75 223.01 38.77 o -17 3 2 2174.42 2024.80 87.96 o -15 3 2 10625.59 10801.99 199.49 o -13 3 2 355.98 317.47 41.73 o -11 3 2 16008.82 16290.35 170.75 o -9 3 2 813.39 676.11 30.72 o -7 3 2 6266.94 6643.29 53.54 o -5 3 2 4537.45 4461.74 55.34 o -3 3 2 15707.75 15797.67 122.67 o -1 3 2 2069.55 1989.13 29.66 o 1 3 2 5315.03 4714.59 76.17 o 3 3 2 9947.54 9724.43 56.37 o 5 3 2 3757.75 3677.13 74.40 o 7 3 2 6603.96 6062.62 105.26 o 9 3 2 7657.31 7543.64 146.27 o 11 3 2 2941.93 2662.01 99.21 o 13 3 2 2941.01 2872.85 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