#------------------------------------------------------------------------------ #$Date: 2019-05-31 07:41:22 +0300 (Fri, 31 May 2019) $ #$Revision: 215628 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021656.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_2021656 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 15.9167 _cell_length_b 15.9167 _cell_length_c 21.5498 _exptl_crystal_F_000 2456.00 _reflns_d_resolution_high 0.8168 _cod_data_source_file uk3178Isup2.hkl _cod_data_source_block I _shelx_title ' exp_1959 in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.86 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -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 2 0 7194.76 5466.98 140.28 o 2 2 0 39790.82 44600.84 516.75 o 1 3 0 5166.62 5075.83 49.20 o 2 3 0 21623.67 23225.09 311.75 o 3 3 0 7422.91 9402.33 171.76 o 0 4 0 13299.40 10801.48 204.39 o 1 4 0 2646.25 4105.96 131.36 o 2 4 0 1295.96 1652.71 30.42 o 3 4 0 56162.51 57957.56 234.29 o 4 4 0 2905.21 2983.54 52.35 o 1 5 0 174.57 95.07 10.73 o 2 5 0 3260.65 4269.67 57.18 o 3 5 0 4679.23 4734.40 52.39 o 4 5 0 36945.60 33549.81 234.75 o 5 5 0 8080.14 5853.15 102.10 o 0 6 0 23800.35 23006.00 231.64 o 1 6 0 4607.09 3382.92 51.00 o 2 6 0 692.44 749.34 25.97 o 3 6 0 6737.78 6558.99 81.13 o 4 6 0 322.97 110.13 16.42 o 5 6 0 1014.00 1006.31 60.94 o 6 6 0 3086.09 2495.73 140.35 o 1 7 0 8624.00 8897.57 186.96 o 2 7 0 308.37 359.42 35.89 o 3 7 0 1474.68 1444.67 71.11 o 4 7 0 7709.76 8138.31 194.88 o 5 7 0 860.58 643.24 52.41 o 6 7 0 85.68 70.13 23.65 o 7 7 0 4838.03 4769.49 219.85 o 0 8 0 9812.19 9267.54 269.75 o 1 8 0 2049.42 1844.71 82.64 o 2 8 0 17700.32 16449.82 270.12 o 3 8 0 6324.27 5712.00 154.22 o 4 8 0 7.78 72.44 22.83 o 5 8 0 2024.96 3258.41 122.82 o 6 8 0 232.24 407.01 46.64 o 7 8 0 3728.03 3220.14 133.04 o 8 8 0 13210.58 13356.98 412.93 o 1 9 0 9408.47 8099.16 256.24 o 2 9 0 483.90 356.28 41.64 o 3 9 0 8906.06 8519.79 204.90 o 4 9 0 144.40 187.99 32.08 o 5 9 0 208.55 220.16 37.56 o 6 9 0 0.63 93.98 28.28 o 7 9 0 6843.04 7327.54 213.92 o 8 9 0 11.10 51.76 24.40 o 9 9 0 15948.96 14143.23 703.90 o 0 10 0 7400.90 7512.23 283.37 o 1 10 0 621.37 569.31 53.72 o 2 10 0 3761.41 3151.46 128.02 o 3 10 0 2165.07 2430.82 114.24 o 4 10 0 5015.73 5715.74 179.92 o 5 10 0 1270.76 1499.64 94.67 o 6 10 0 973.47 641.78 63.89 o 7 10 0 902.41 866.26 98.50 o 8 10 0 9634.84 9156.50 190.11 o 9 10 0 924.70 918.03 53.25 o 10 10 0 274.48 446.84 61.84 o 1 11 0 7915.32 7892.85 261.96 o 2 11 0 10385.25 10456.39 255.47 o 3 11 0 704.56 679.50 63.79 o 4 11 0 4387.74 4751.46 174.06 o 5 11 0 488.03 465.79 55.77 o 6 11 0 7559.14 8049.04 192.14 o 7 11 0 3452.54 3117.64 104.04 o 8 11 0 118.59 141.00 24.67 o 9 11 0 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14 0 415.64 220.13 43.40 o 5 14 0 1373.32 1431.84 83.92 o 6 14 0 838.97 754.72 59.44 o 7 14 0 3146.95 3326.16 126.33 o 8 14 0 984.46 977.87 84.49 o 9 14 0 31.84 -3.07 26.29 o 10 14 0 1759.83 1843.34 72.40 o 11 14 0 949.75 924.61 68.76 o 12 14 0 3.81 -22.43 22.43 o 13 14 0 1278.62 1358.80 71.79 o 1 15 0 4781.84 4976.03 157.23 o 2 15 0 89.59 79.58 33.40 o 3 15 0 48.16 145.56 61.91 o 4 15 0 741.30 646.53 68.88 o 5 15 0 131.07 112.40 45.68 o 6 15 0 1075.27 1001.97 86.88 o 7 15 0 1079.60 977.00 66.36 o 8 15 0 163.46 135.98 25.55 o 9 15 0 2141.43 2147.43 81.25 o 10 15 0 451.31 563.01 43.57 o 11 15 0 809.03 826.69 96.47 o 12 15 0 761.09 740.21 52.29 o 0 16 0 10154.15 8449.38 242.25 o 1 16 0 351.83 130.90 23.15 o 2 16 0 1441.13 1491.17 100.52 o 3 16 0 622.54 473.88 61.29 o 4 16 0 0.91 39.05 26.82 o 5 16 0 621.01 732.50 97.76 o 6 16 0 308.58 258.99 88.32 o 7 16 0 456.47 491.02 54.50 o 8 16 0 1842.40 1702.72 96.14 o 9 16 0 133.30 160.04 26.40 o 10 16 0 2066.92 2085.53 128.06 o 11 16 0 190.83 184.75 38.57 o 1 17 0 8046.84 8052.27 176.80 o 2 17 0 52.80 69.12 19.69 o 3 17 0 648.22 656.35 50.01 o 4 17 0 246.96 283.46 29.50 o 5 17 0 24.42 29.43 22.43 o 6 17 0 256.21 351.26 44.43 o 7 17 0 1226.97 1302.69 93.45 o 8 17 0 11.58 16.59 14.32 o 0 18 0 6111.73 6188.50 228.15 o 1 18 0 259.57 222.96 32.92 o 2 18 0 1516.54 1403.71 78.05 o 3 18 0 336.48 466.60 48.75 o 4 18 0 174.80 178.11 33.02 o 5 18 0 21.75 52.51 21.39 o 6 18 0 530.50 433.03 41.57 o 7 18 0 17.23 -30.45 30.45 o 1 19 0 1840.36 1644.27 109.75 o 2 19 0 270.66 225.36 44.67 o 3 19 0 359.83 349.24 50.76 o 4 19 0 1453.78 1237.59 89.42 o -1 2 1 18475.84 11949.50 77.13 o 0 2 1 1849.57 1082.84 30.97 o 1 2 1 19673.01 12156.92 98.90 o -2 3 1 4179.56 5623.47 62.91 o -1 3 1 67.64 138.45 10.90 o 0 3 1 32546.64 47213.48 317.29 o 1 3 1 752.09 600.33 28.00 o 2 3 1 6205.61 8140.72 76.55 o 3 3 1 8271.15 9975.02 73.35 o -3 4 1 9017.80 9702.77 84.01 o -2 4 1 22528.38 22216.87 199.46 o -1 4 1 13628.16 9972.84 114.19 o 0 4 1 2229.08 2304.01 56.22 o 1 4 1 17914.08 14929.12 185.55 o 2 4 1 23792.07 23778.79 179.45 o 3 4 1 10546.15 11316.52 85.05 o 4 4 1 1138.43 1103.52 24.54 o -4 5 1 3256.88 3367.10 42.67 o -3 5 1 3646.67 3389.41 48.90 o -2 5 1 19559.72 16711.99 152.11 o -1 5 1 5171.17 4951.67 60.76 o 0 5 1 2493.77 1595.12 36.39 o 1 5 1 5792.16 5764.88 73.21 o 2 5 1 21293.49 18257.32 218.84 o 3 5 1 2721.64 2557.25 42.16 o 4 5 1 3258.17 3463.20 45.59 o 5 5 1 3862.71 3892.51 51.25 o -5 6 1 2515.81 2320.82 91.99 o -4 6 1 11962.04 13468.03 222.26 o -3 6 1 15297.29 15027.08 159.43 o -2 6 1 1143.01 1197.84 35.54 o -1 6 1 2749.79 2598.70 47.60 o 0 6 1 8116.29 8111.34 88.15 o 1 6 1 3338.24 3310.00 48.15 o 2 6 1 642.73 718.17 32.47 o 3 6 1 14374.98 14566.50 225.65 o 4 6 1 14087.67 15803.01 247.16 o 5 6 1 3649.05 3421.72 111.46 o 6 6 1 680.01 598.46 86.31 o -6 7 1 8229.88 8658.71 201.21 o -5 7 1 11461.26 11864.16 229.89 o -4 7 1 7027.82 5853.26 149.22 o -3 7 1 14544.21 13097.21 295.33 o -2 7 1 3314.85 2744.07 97.67 o -1 7 1 2582.85 2105.07 115.93 o 0 7 1 2100.63 1750.50 73.28 o 1 7 1 3140.69 2882.88 94.93 o 2 7 1 4039.39 3488.49 108.63 o 3 7 1 15193.01 13851.35 234.98 o 4 7 1 6710.55 5893.68 151.32 o 5 7 1 10502.28 10799.46 277.94 o 6 7 1 8902.46 9380.40 210.64 o 7 7 1 3098.53 3019.20 122.12 o -7 8 1 4681.24 4420.37 156.14 o -6 8 1 6480.28 6771.32 187.23 o -5 8 1 18297.69 19680.24 323.51 o -4 8 1 7595.11 7080.29 331.43 o -3 8 1 2959.51 3115.65 111.39 o -2 8 1 2425.52 2501.57 103.69 o -1 8 1 1803.37 1938.49 97.56 o 0 8 1 199.68 99.60 22.97 o 1 8 1 2209.82 2217.08 92.00 o 2 8 1 2967.85 3319.92 114.33 o 3 8 1 2726.26 2757.61 106.38 o 4 8 1 6162.97 5483.32 179.32 o 5 8 1 18946.28 19619.35 760.63 o 6 8 1 6244.21 6475.34 183.56 o 7 8 1 5319.26 4999.44 166.23 o 8 8 1 4.22 40.78 22.13 o -8 9 1 149.68 190.67 56.84 o -7 9 1 808.12 693.64 65.04 o -6 9 1 12235.38 11319.06 258.54 o -5 9 1 4372.55 4052.26 145.92 o -4 9 1 10987.39 10698.96 235.45 o -3 9 1 8914.37 10231.10 225.06 o -2 9 1 2306.54 2337.03 139.25 o -1 9 1 1866.32 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5983.59 6118.51 177.00 o 8 13 1 4075.07 4114.45 143.08 o 9 13 1 3004.02 3255.81 125.00 o 10 13 1 843.74 833.55 60.11 o 11 13 1 1258.77 1368.32 63.51 o 12 13 1 74.08 171.37 34.09 o 13 13 1 229.90 265.74 32.41 o -13 14 1 558.98 587.01 47.96 o -12 14 1 409.35 373.58 44.50 o -11 14 1 1576.80 1717.83 92.45 o -10 14 1 2765.61 2907.86 107.89 o -9 14 1 1078.05 985.43 82.49 o -8 14 1 4727.96 4860.54 229.93 o -7 14 1 2617.26 2648.13 111.05 o -6 14 1 2116.41 1895.29 82.24 o -5 14 1 769.25 654.81 57.06 o -4 14 1 1010.93 924.30 85.44 o -3 14 1 194.85 170.86 26.09 o -2 14 1 1970.34 1755.68 72.62 o -1 14 1 5061.42 4608.14 131.89 o 0 14 1 1819.01 1998.52 94.13 o 1 14 1 4946.66 4488.12 114.89 o 2 14 1 1888.62 1693.24 71.06 o 3 14 1 351.86 337.23 34.39 o 4 14 1 651.82 549.12 76.78 o 5 14 1 989.17 927.31 67.40 o 6 14 1 2088.61 1806.26 92.89 o 7 14 1 2545.20 2570.81 111.88 o 8 14 1 4272.51 4364.82 142.56 o 9 14 1 1046.42 861.63 85.32 o 10 14 1 2744.24 2775.36 88.71 o 11 14 1 1054.89 1154.09 76.92 o 12 14 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