#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:05:10 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199083 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020793.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_2020793 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 21.6747 _cell_length_b 21.6747 _cell_length_c 7.2850 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.7807 _cod_data_source_file cu3113i16220sup3.hkl _cod_data_source_block i16220 _shelx_title ' i16220_a.res in I-4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.95 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 1 0 1043.98 -0.34 1.03 o 2 2 0 1050.75 991.62 13.01 o -1 3 0 12365.66 13124.23 343.30 o 1 3 0 10910.70 9893.38 134.50 o 3 3 0 46729.96 44109.82 395.54 o -2 4 0 18.15 67.99 12.31 o 2 4 0 3766.61 3914.58 52.03 o 4 4 0 103648.98 97082.47 862.47 o -3 5 0 3345.20 3265.90 46.62 o -1 5 0 162.20 180.90 24.67 o 1 5 0 6596.79 6536.13 93.30 o 3 5 0 12431.73 12718.41 130.73 o 5 5 0 4104.18 4332.70 43.75 o -4 6 0 39.02 17.94 4.06 o -2 6 0 3221.85 2751.80 47.03 o 0 6 0 24493.88 25408.81 681.36 o 2 6 0 1663.46 1377.86 23.92 o 4 6 0 16331.58 15110.64 147.25 o 6 6 0 504.97 440.88 11.77 o -5 7 0 9078.06 9141.97 92.84 o -3 7 0 5619.42 5808.99 67.12 o -1 7 0 4560.14 4671.83 83.50 o 1 7 0 6074.09 5901.81 69.71 o 3 7 0 3842.74 3634.54 50.43 o 5 7 0 11190.10 12084.91 108.24 o 7 7 0 10295.25 9952.30 82.50 o -6 8 0 5945.88 5966.72 58.87 o -4 8 0 3167.55 3349.79 39.40 o -2 8 0 1062.58 1129.50 21.68 o 0 8 0 1370.78 1182.97 18.91 o 2 8 0 5527.37 5774.57 55.37 o 4 8 0 13337.50 13522.22 113.58 o 6 8 0 1058.10 1186.66 18.86 o 8 8 0 37566.83 38781.57 280.71 o -7 9 0 7503.84 7667.48 63.98 o -5 9 0 234.53 261.15 12.08 o -3 9 0 20646.04 21767.92 185.43 o -1 9 0 21637.92 23666.45 208.94 o 1 9 0 5340.82 5934.29 53.73 o 3 9 0 3216.47 2977.62 33.81 o 5 9 0 19001.60 20735.03 151.45 o 7 9 0 540.77 639.77 13.83 o 9 9 0 188.78 109.55 7.77 o -8 10 0 478.21 392.38 11.92 o -6 10 0 4611.56 4489.87 46.25 o -4 10 0 511.29 510.73 15.49 o -2 10 0 5748.19 6641.54 68.93 o 0 10 0 8204.41 8516.28 74.60 o 2 10 0 707.86 712.71 17.23 o 4 10 0 967.91 1188.70 19.72 o 6 10 0 3235.21 3485.59 36.63 o 8 10 0 533.76 611.74 15.32 o 10 10 0 5193.10 5462.37 56.72 o -9 11 0 11440.30 11868.98 98.43 o -7 11 0 43.96 43.60 5.60 o -5 11 0 418.66 406.01 13.49 o -3 11 0 28228.34 28700.10 221.62 o -1 11 0 8575.01 9489.94 89.16 o 1 11 0 9257.84 9906.02 81.63 o 3 11 0 110.53 151.96 7.71 o 5 11 0 6153.67 6183.66 59.85 o 7 11 0 1437.12 1426.15 21.48 o 9 11 0 111.03 154.65 8.77 o 11 11 0 643.89 704.76 19.47 o -10 12 0 1753.72 1771.60 27.78 o -8 12 0 11.45 3.39 4.35 o -6 12 0 12.06 17.29 4.65 o -4 12 0 47546.60 49185.00 341.75 o -2 12 0 7612.27 8363.66 75.35 o 0 12 0 38.94 27.55 5.33 o 2 12 0 4462.74 4572.74 52.61 o 4 12 0 3258.18 3101.77 35.76 o 6 12 0 214.65 228.94 11.69 o 8 12 0 425.13 465.34 13.55 o 10 12 0 160.61 130.66 8.57 o 12 12 0 1.29 16.55 6.19 o -11 13 0 748.06 681.76 19.56 o -9 13 0 10297.92 10177.40 89.02 o -7 13 0 155.82 191.39 10.29 o -5 13 0 5113.49 5736.62 55.77 o -3 13 0 5391.84 5462.13 53.84 o -1 13 0 2797.10 2529.59 32.46 o 1 13 0 44.18 42.61 5.94 o 3 13 0 19.28 17.76 4.40 o 5 13 0 1791.08 1883.77 29.66 o 7 13 0 704.07 629.97 16.73 o 9 13 0 4.27 0.65 3.92 o 11 13 0 676.08 683.25 20.51 o 13 13 0 3102.72 3040.56 40.92 o -12 14 0 1832.44 1606.17 29.81 o -10 14 0 3319.13 3254.69 42.61 o -8 14 0 0.89 -4.63 4.63 o -6 14 0 45.86 30.75 6.58 o -4 14 0 2036.88 2009.78 29.75 o -2 14 0 76.34 122.62 9.19 o 0 14 0 454.08 424.89 16.92 o 2 14 0 14.04 1.81 3.68 o 4 14 0 837.30 840.30 22.71 o 6 14 0 405.60 448.50 17.63 o 8 14 0 5716.59 5612.55 55.34 o 10 14 0 35.10 38.97 5.61 o 12 14 0 8804.65 8725.58 85.91 o 14 14 0 188.83 200.40 13.81 o -13 15 0 450.85 623.27 25.99 o -11 15 0 2148.68 1994.64 35.84 o -9 15 0 29.85 44.28 7.56 o -7 15 0 790.47 742.85 20.64 o -5 15 0 1505.07 1490.04 32.11 o -3 15 0 6191.03 6461.61 68.07 o -1 15 0 267.67 344.84 14.72 o 1 15 0 1335.80 1282.97 23.26 o 3 15 0 586.16 584.10 15.07 o 5 15 0 2606.31 2705.36 38.99 o 7 15 0 9380.85 9537.08 84.71 o 9 15 0 5627.13 5591.60 56.62 o 11 15 0 280.86 294.15 13.14 o 13 15 0 10591.21 10029.91 103.01 o 15 15 0 376.23 455.30 22.45 o -14 16 0 2039.30 1890.55 41.07 o -12 16 0 52.44 38.21 9.23 o -10 16 0 739.62 787.90 22.15 o -8 16 0 1669.54 1464.34 28.29 o -6 16 0 1.00 -3.45 5.13 o -4 16 0 18513.63 18125.61 163.18 o -2 16 0 2882.78 2694.53 36.87 o 0 16 0 8590.18 8881.37 84.55 o 2 16 0 146.25 135.73 10.39 o 4 16 0 227.59 226.06 13.53 o 6 16 0 582.15 527.19 17.96 o 8 16 0 70.87 128.62 9.15 o 10 16 0 1772.68 1667.25 33.68 o 12 16 0 3557.38 3434.72 55.31 o 14 16 0 2342.47 2331.16 48.42 o 16 16 0 997.07 1034.82 37.14 o -15 17 0 611.15 577.77 27.24 o -13 17 0 485.84 452.60 23.47 o -11 17 0 368.88 383.24 20.75 o -9 17 0 319.54 347.44 16.20 o -7 17 0 516.92 523.16 20.23 o -5 17 0 3385.08 3257.47 49.11 o -3 17 0 9875.63 9724.79 89.73 o -1 17 0 533.00 523.76 18.94 o 1 17 0 4838.93 4528.40 53.85 o 3 17 0 923.78 848.25 26.53 o 5 17 0 4730.88 4649.24 61.61 o 7 17 0 2407.88 2556.29 34.05 o 9 17 0 514.64 593.95 23.29 o 11 17 0 161.61 212.27 15.06 o 13 17 0 59.36 46.18 10.91 o 15 17 0 252.56 252.90 19.55 o 17 17 0 1074.69 1132.10 42.89 o -16 18 0 794.03 906.13 35.91 o -14 18 0 3995.24 4003.36 78.01 o -12 18 0 16.15 3.19 8.74 o -10 18 0 40.77 11.98 7.98 o -8 18 0 3097.61 3142.03 46.44 o -6 18 0 833.72 784.49 24.41 o -4 18 0 62.50 38.54 8.13 o -2 18 0 107.53 119.91 11.09 o 0 18 0 28.27 18.06 5.68 o 2 18 0 0.04 -3.18 3.21 o 4 18 0 6644.02 6536.03 74.29 o 6 18 0 372.75 360.69 18.03 o 8 18 0 2218.58 1957.31 36.36 o 10 18 0 435.58 360.03 19.08 o 12 18 0 998.20 1120.68 35.36 o 14 18 0 1095.12 1202.27 37.48 o 16 18 0 15.78 23.54 11.65 o 18 18 0 957.97 1034.78 43.06 o -17 19 0 11.35 16.58 13.66 o -15 19 0 332.82 293.34 24.03 o -13 19 0 381.02 521.25 28.63 o -11 19 0 153.37 228.96 17.30 o -9 19 0 666.79 659.24 25.67 o -7 19 0 429.44 479.70 22.01 o -5 19 0 9589.70 9419.35 105.82 o -3 19 0 176.98 208.58 13.36 o -1 19 0 1274.86 1367.82 26.23 o 1 19 0 536.61 495.32 14.41 o 3 19 0 3565.85 3586.72 59.67 o 5 19 0 5255.96 5061.67 63.90 o 7 19 0 1281.14 1317.36 33.99 o 9 19 0 549.57 600.25 26.33 o 11 19 0 22.47 19.20 9.80 o 13 19 0 51.84 26.68 10.78 o 15 19 0 1022.67 1139.71 37.04 o 17 19 0 3465.50 3711.87 71.64 o 19 19 0 2619.01 2878.70 68.01 o -18 20 0 749.43 793.61 42.06 o -16 20 0 98.84 57.82 16.17 o -14 20 0 146.65 151.75 19.25 o -12 20 0 233.21 253.88 21.67 o -10 20 0 2.39 0.00 8.84 o -8 20 0 3.59 6.86 7.78 o -6 20 0 1.08 -6.61 6.61 o -4 20 0 524.54 477.49 20.87 o -2 20 0 8845.58 8420.16 80.57 o 0 20 0 5761.13 5947.77 68.66 o 2 20 0 80.29 76.60 11.07 o 4 20 0 774.80 760.39 28.12 o 6 20 0 162.99 140.89 14.81 o 8 20 0 8950.79 8843.20 115.15 o 10 20 0 28.82 26.42 10.21 o 12 20 0 8.27 8.94 9.99 o 14 20 0 1029.02 1092.27 39.35 o 16 20 0 8.28 -10.48 10.48 o 18 20 0 250.37 295.33 25.17 o -17 21 0 728.01 701.45 39.36 o -15 21 0 1006.48 1021.34 44.54 o -13 21 0 13.04 -3.54 11.32 o -11 21 0 64.07 69.27 15.19 o -9 21 0 117.49 96.56 14.77 o -7 21 0 1820.89 1721.28 41.54 o -5 21 0 3983.58 3766.34 53.88 o -3 21 0 1385.04 1205.60 31.37 o -1 21 0 2467.98 2540.72 41.56 o 1 21 0 349.93 333.25 17.81 o 3 21 0 3415.72 3322.68 55.55 o 5 21 0 8.52 -6.11 8.11 o 7 21 0 274.44 333.46 23.59 o 9 21 0 2299.09 2113.16 47.82 o 11 21 0 17.10 4.52 10.47 o 13 21 0 2457.34 2580.75 56.54 o 15 21 0 53.57 74.17 14.99 o 17 21 0 1275.26 1357.08 50.48 o -16 22 0 0.08 -1.57 13.55 o -14 22 0 1198.88 1117.01 52.21 o -12 22 0 3547.59 3707.26 77.81 o -10 22 0 901.64 895.80 42.86 o -8 22 0 101.08 77.39 15.64 o -6 22 0 2017.50 2014.76 47.58 o -4 22 0 1634.22 1590.42 43.43 o -2 22 0 887.27 806.44 27.98 o 0 22 0 161.59 200.73 14.57 o 2 22 0 114.41 96.58 11.87 o 4 22 0 1105.54 1140.40 35.21 o 6 22 0 177.77 139.31 15.80 o 8 22 0 3726.63 3616.36 76.08 o 10 22 0 2313.27 2406.58 55.24 o 12 22 0 221.59 256.40 22.59 o 14 22 0 273.74 276.69 41.50 o 16 22 0 3011.38 3169.41 70.98 o -15 23 0 911.31 915.06 43.80 o -13 23 0 0.00 11.21 14.83 o -11 23 0 730.23 842.60 45.79 o -9 23 0 2072.60 2239.94 63.65 o -7 23 0 539.13 582.07 32.40 o -5 23 0 273.38 354.93 22.32 o -3 23 0 354.83 286.94 20.64 o -1 23 0 215.16 218.07 19.99 o 1 23 0 887.87 942.61 31.15 o 3 23 0 704.67 644.93 26.60 o 5 23 0 172.70 157.66 17.19 o 7 23 0 428.74 372.54 26.02 o 9 23 0 5.14 6.74 12.26 o 11 23 0 1154.47 1199.11 50.23 o 13 23 0 198.36 162.63 20.94 o 15 23 0 1065.70 1209.80 48.33 o -12 24 0 12.95 7.54 13.45 o -10 24 0 175.39 231.50 25.98 o -8 24 0 341.85 377.58 30.67 o -6 24 0 168.63 171.23 19.02 o -4 24 0 1424.69 1421.24 42.67 o -2 24 0 14.09 24.11 10.87 o 0 24 0 87.55 91.30 14.08 o 2 24 0 1276.28 1218.63 34.34 o 4 24 0 1143.09 1188.78 39.83 o 6 24 0 7.49 0.08 11.35 o 8 24 0 39.75 50.10 14.91 o 10 24 0 13.71 32.36 13.99 o 12 24 0 12.11 23.81 14.85 o -11 25 0 789.25 806.51 44.98 o -9 25 0 305.29 244.00 27.44 o -7 25 0 106.62 130.26 19.61 o -5 25 0 86.80 73.92 15.01 o -3 25 0 1.21 12.94 10.80 o -1 25 0 278.20 341.11 25.88 o 1 25 0 160.33 166.28 17.78 o 3 25 0 23.93 46.96 14.58 o 5 25 0 14.81 5.88 11.87 o 7 25 0 2.54 -4.50 12.23 o 9 25 0 595.74 725.28 42.33 o 11 25 0 144.84 154.86 22.37 o -8 26 0 802.97 836.23 42.90 o -6 26 0 62.31 90.97 18.10 o -4 26 0 27.05 67.21 16.03 o -2 26 0 163.89 103.57 16.55 o 0 26 0 194.28 179.48 19.59 o 2 26 0 86.50 79.82 16.37 o 4 26 0 1131.36 1158.08 56.16 o 6 26 0 0.39 -10.93 10.93 o 8 26 0 261.82 254.23 26.88 o -5 27 0 625.01 623.55 39.18 o -3 27 0 2948.08 3122.58 72.98 o -1 27 0 594.53 711.00 34.97 o 1 27 0 86.35 114.77 19.03 o 3 27 0 1240.32 1321.39 55.19 o 5 27 0 726.09 853.88 55.65 o 1 0 1 948.80 1060.47 13.59 o 3 0 1 54883.91 52189.61 586.15 o 5 0 1 426.63 387.46 12.31 o 7 0 1 476.61 446.03 15.97 o 9 0 1 9155.22 8780.43 77.71 o 11 0 1 2682.80 2832.53 34.23 o 13 0 1 1582.89 1666.91 27.11 o 15 0 1 2700.64 2707.13 36.51 o 17 0 1 5741.06 5601.99 57.82 o 19 0 1 447.22 433.39 17.60 o 21 0 1 81.64 64.54 10.71 o 23 0 1 225.42 272.66 18.89 o 25 0 1 353.61 355.93 22.90 o 27 0 1 691.01 779.67 38.30 o -26 1 1 4290.93 4736.01 77.14 o -24 1 1 98.75 104.49 13.86 o -22 1 1 465.10 439.48 24.24 o -20 1 1 2780.61 2647.36 39.88 o -18 1 1 925.56 933.19 27.87 o -16 1 1 33.01 33.55 6.51 o -14 1 1 1461.30 1485.94 28.93 o -12 1 1 2498.59 2542.74 32.69 o -10 1 1 918.51 1051.31 18.94 o -8 1 1 4750.16 4467.03 46.79 o -6 1 1 28364.91 26907.58 294.23 o -4 1 1 36588.77 34672.71 355.01 o -2 1 1 12348.69 12135.34 122.16 o 0 1 1 972.21 1088.83 13.70 o 2 1 1 1446.16 1290.82 20.45 o 4 1 1 20788.64 19943.62 241.32 o 6 1 1 7971.43 7423.43 114.80 o 8 1 1 42.02 34.29 5.63 o 10 1 1 3136.70 3292.35 42.16 o 12 1 1 2523.77 2605.55 33.34 o 14 1 1 1716.99 1763.70 29.80 o 16 1 1 1073.38 1117.07 22.36 o 18 1 1 1187.84 1260.84 26.28 o 20 1 1 6476.00 6454.12 71.70 o 22 1 1 612.24 629.46 26.03 o 24 1 1 266.38 319.47 20.70 o 26 1 1 356.45 382.41 24.68 o -27 2 1 255.00 274.94 25.21 o -25 2 1 649.24 737.38 37.58 o -23 2 1 217.45 246.93 18.08 o -21 2 1 2806.40 2841.11 49.90 o -19 2 1 5995.90 5649.66 64.10 o -17 2 1 1254.64 1286.33 25.35 o -15 2 1 447.83 516.27 16.72 o -13 2 1 145.97 186.75 10.07 o -11 2 1 1005.69 1039.81 19.48 o -9 2 1 4224.64 3947.15 44.00 o -7 2 1 809.04 726.45 15.40 o -5 2 1 12418.12 12093.47 117.93 o -3 2 1 7195.46 7448.56 79.73 o -1 2 1 1393.75 1260.99 18.33 o 1 2 1 12247.21 11904.50 121.89 o 3 2 1 14871.17 13940.84 154.68 o 5 2 1 4820.49 4919.71 63.29 o 7 2 1 6176.30 6124.66 65.07 o 9 2 1 1466.09 1410.97 24.56 o 11 2 1 415.57 519.31 17.17 o 13 2 1 1986.88 1972.15 33.18 o 15 2 1 4321.21 4359.87 54.65 o 17 2 1 4083.69 3861.41 50.63 o 19 2 1 1746.33 1647.47 32.00 o 21 2 1 1059.20 1055.97 27.84 o 23 2 1 483.57 546.32 24.06 o 25 2 1 648.61 754.76 33.11 o 27 2 1 653.89 731.43 40.07 o -26 3 1 70.35 96.73 15.97 o -24 3 1 919.78 1023.40 35.88 o -22 3 1 427.91 461.25 24.70 o -20 3 1 2743.12 2682.41 44.93 o -18 3 1 6473.80 6325.79 68.54 o -16 3 1 1397.07 1274.00 24.46 o -14 3 1 148.68 143.76 9.42 o -12 3 1 740.58 942.51 18.85 o -10 3 1 2086.14 2002.40 25.69 o -8 3 1 22249.53 23005.62 179.10 o -6 3 1 29247.70 28550.13 271.38 o -4 3 1 82.83 117.33 7.71 o -2 3 1 14864.39 13898.10 154.61 o 0 3 1 54811.23 52468.10 641.15 o 2 3 1 7397.73 7515.08 79.58 o 4 3 1 4547.44 4228.55 51.72 o 6 3 1 2770.10 2849.75 39.57 o 8 3 1 23377.17 23261.50 187.45 o 10 3 1 54.89 46.44 7.05 o 12 3 1 1533.99 1528.32 28.02 o 14 3 1 1470.82 1508.86 29.60 o 16 3 1 108.08 80.18 9.89 o 18 3 1 2736.16 2730.18 44.76 o 20 3 1 215.25 249.42 15.81 o 22 3 1 2195.59 2207.12 41.23 o 24 3 1 419.21 395.72 22.59 o 26 3 1 387.57 366.46 26.32 o -27 4 1 395.15 454.93 31.27 o -25 4 1 128.16 191.08 18.88 o -23 4 1 273.69 297.11 20.28 o -21 4 1 492.75 507.95 24.26 o -19 4 1 6374.21 6085.58 70.22 o -17 4 1 4056.00 4026.57 51.25 o -15 4 1 9835.66 9501.01 91.68 o -13 4 1 215.45 260.13 12.02 o -11 4 1 3604.53 3537.98 35.76 o -9 4 1 15476.34 16271.57 166.26 o -7 4 1 7613.78 8107.42 78.16 o -5 4 1 4962.73 4909.39 61.34 o -3 4 1 4516.48 4194.50 53.76 o -1 4 1 20849.34 20122.32 382.02 o 1 4 1 36718.29 34642.61 381.69 o 3 4 1 82.39 115.54 5.13 o 5 4 1 1101.41 1055.58 20.60 o 7 4 1 1950.33 1779.35 25.00 o 9 4 1 10467.47 10491.84 85.29 o 11 4 1 1336.83 1356.93 25.14 o 13 4 1 9691.69 8944.08 89.55 o 15 4 1 278.97 295.23 16.44 o 17 4 1 16.19 19.94 6.88 o 19 4 1 1459.82 1396.51 32.51 o 21 4 1 1675.91 1689.46 35.83 o 23 4 1 471.15 461.03 26.98 o 25 4 1 301.32 360.70 27.80 o 27 4 1 243.19 253.17 28.22 o -26 5 1 857.16 879.27 46.23 o -24 5 1 836.28 848.83 36.47 o -22 5 1 322.16 362.67 21.77 o -20 5 1 3548.87 3412.41 54.32 o -18 5 1 2527.46 2500.21 39.42 o -16 5 1 5097.59 5006.74 58.51 o -14 5 1 2909.77 2979.46 39.71 o -12 5 1 3761.84 3639.01 40.17 o -10 5 1 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