#------------------------------------------------------------------------------ #$Date: 2016-07-13 04:28:36 +0300 (Wed, 13 Jul 2016) $ #$Revision: 184421 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241766.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_2241766 _cell_angle_alpha 90.000 _cell_angle_beta 109.112 _cell_angle_gamma 90.000 _cell_length_a 16.8838 _cell_length_b 14.4021 _cell_length_c 17.3267 _exptl_crystal_F_000 1704.00 _reflns_d_resolution_high 0.7964 _cod_data_source_file hb7594Isup2.hkl _cod_data_source_block I _shelx_title ' cd' _shelx_refln_list_code 4 _shelx_f_calc_maximum 352.50 _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 2 0 0 13284.58 12219.21 154.82 o 3 0 0 18231.32 17643.09 680.62 o 4 0 0 200.33 493.90 108.32 o 5 0 0 10250.97 9169.92 149.56 o 6 0 0 442.79 470.42 44.90 o 7 0 0 25685.56 26590.33 805.67 o 9 0 0 1143.50 1201.15 43.75 o 10 0 0 828.99 708.65 51.62 o 11 0 0 1963.81 2082.11 70.38 o 12 0 0 295.41 250.72 33.87 o 13 0 0 2474.92 2414.21 73.75 o 14 0 0 1348.75 1546.73 145.75 o 15 0 0 3032.32 3315.20 209.67 o 16 0 0 468.95 465.99 125.78 o 17 0 0 957.92 982.40 110.69 o 18 0 0 3519.72 4437.39 149.96 o 19 0 0 1291.68 1209.21 193.91 o 20 0 0 157.32 154.39 50.88 o 2 1 0 44161.37 43185.47 385.14 o 3 1 0 26358.35 24190.40 142.52 o 4 1 0 43517.74 41639.34 377.02 o 5 1 0 3756.14 3229.66 48.97 o 6 1 0 6008.37 5928.46 70.84 o 7 1 0 5334.84 5586.29 77.65 o 8 1 0 371.20 449.27 46.19 o 9 1 0 3486.65 3069.27 43.50 o 10 1 0 2661.97 2640.98 41.89 o 11 1 0 1401.78 1355.88 33.64 o 12 1 0 6795.51 7190.66 90.96 o 13 1 0 1494.65 1520.43 49.33 o 14 1 0 61.02 154.78 25.13 o 15 1 0 768.63 840.23 83.57 o 16 1 0 5039.06 5797.51 185.37 o 17 1 0 3020.30 3151.41 122.34 o 18 1 0 2.17 46.59 19.43 o 19 1 0 1292.37 1417.91 118.90 o 20 1 0 1566.76 1882.43 98.11 o 0 2 0 334.52 318.85 13.24 o 1 2 0 14892.45 14262.97 122.53 o 2 2 0 3500.89 3719.47 29.99 o 3 2 0 3443.80 3838.47 37.86 o 4 2 0 39924.96 37903.58 438.31 o 5 2 0 12076.66 12023.36 101.27 o 6 2 0 2791.61 2687.69 46.61 o 7 2 0 13009.28 12404.18 138.16 o 8 2 0 2078.42 1987.34 32.66 o 9 2 0 426.63 462.14 32.85 o 10 2 0 8182.94 8538.56 80.32 o 11 2 0 6353.15 6631.25 85.76 o 12 2 0 598.40 596.03 47.99 o 13 2 0 938.68 819.65 74.86 o 14 2 0 7528.22 8428.87 192.84 o 15 2 0 4107.44 4457.51 175.06 o 16 2 0 78.12 58.63 23.34 o 17 2 0 850.09 968.81 89.03 o 18 2 0 2049.88 2250.05 112.10 o 19 2 0 216.15 249.63 28.89 o 1 3 0 22910.93 20568.57 91.34 o 2 3 0 7186.14 7090.54 58.23 o 3 3 0 33724.27 32417.49 150.34 o 4 3 0 4342.58 4056.70 38.74 o 5 3 0 25542.16 25317.90 129.27 o 6 3 0 57710.49 59800.27 566.38 o 7 3 0 4.32 20.47 6.68 o 8 3 0 23246.75 24199.54 192.87 o 9 3 0 15141.29 15841.19 158.50 o 10 3 0 4303.92 4395.35 54.17 o 11 3 0 0.58 17.87 10.51 o 12 3 0 2361.51 2197.19 77.53 o 13 3 0 5663.10 5759.96 112.52 o 14 3 0 464.21 481.55 65.89 o 15 3 0 238.86 222.89 41.39 o 16 3 0 2107.03 2511.12 114.47 o 17 3 0 444.50 512.20 71.21 o 18 3 0 177.34 193.92 36.07 o 19 3 0 256.25 191.05 29.71 o 0 4 0 14022.75 14533.88 133.62 o 1 4 0 160.09 200.06 10.61 o 2 4 0 37.53 12.93 6.58 o 3 4 0 7653.42 7539.11 60.81 o 4 4 0 40953.95 39892.29 379.76 o 5 4 0 2276.62 2278.68 34.64 o 6 4 0 11417.15 11055.63 95.18 o 7 4 0 21921.84 21289.79 162.81 o 8 4 0 2480.86 2239.16 30.66 o 9 4 0 1991.09 1997.59 49.29 o 10 4 0 4111.05 4134.93 52.63 o 11 4 0 12954.02 13703.96 173.89 o 12 4 0 3968.52 4022.66 65.40 o 13 4 0 57.56 26.82 16.06 o 14 4 0 3689.58 4013.52 120.46 o 15 4 0 784.86 880.99 123.77 o 16 4 0 354.55 317.89 69.16 o 17 4 0 158.75 156.38 29.97 o 18 4 0 123.95 84.50 31.89 o 19 4 0 758.86 522.29 97.67 o 1 5 0 294.08 353.45 16.84 o 2 5 0 8565.59 8632.34 56.20 o 3 5 0 21.66 18.97 8.16 o 4 5 0 6172.75 6125.22 60.88 o 5 5 0 22710.46 23014.75 151.71 o 6 5 0 89.88 18.33 7.50 o 7 5 0 142.97 157.12 14.01 o 8 5 0 6730.85 6880.04 79.14 o 9 5 0 8884.98 9183.74 79.82 o 10 5 0 6225.23 6549.64 78.25 o 11 5 0 604.63 576.10 39.15 o 12 5 0 3253.71 3285.84 97.96 o 13 5 0 5824.56 6262.63 121.76 o 14 5 0 1377.93 1370.44 78.92 o 15 5 0 1582.79 1787.30 103.43 o 16 5 0 593.22 522.73 72.88 o 17 5 0 274.31 195.63 28.57 o 18 5 0 175.78 86.99 18.39 o 19 5 0 112.87 118.91 26.49 o 0 6 0 9240.70 8556.81 69.68 o 1 6 0 931.26 878.76 25.79 o 2 6 0 7835.74 7831.79 72.57 o 3 6 0 19066.03 19110.91 118.26 o 4 6 0 1667.64 1486.26 25.10 o 5 6 0 1310.39 1179.44 34.89 o 6 6 0 3726.41 3251.57 34.82 o 7 6 0 7019.80 7365.38 77.36 o 8 6 0 129.28 126.27 11.44 o 9 6 0 31.42 36.38 13.86 o 10 6 0 2027.75 2044.75 39.59 o 11 6 0 9113.74 10050.77 116.26 o 12 6 0 3181.07 3184.46 61.59 o 13 6 0 226.66 189.02 24.85 o 14 6 0 662.12 730.06 80.86 o 15 6 0 442.37 504.19 50.41 o 16 6 0 80.72 55.24 16.99 o 17 6 0 297.97 243.46 30.12 o 18 6 0 631.06 461.74 99.25 o 1 7 0 44854.88 46181.65 444.68 o 2 7 0 9264.69 8701.09 73.20 o 3 7 0 297.10 303.84 17.33 o 4 7 0 3195.08 2937.76 33.53 o 5 7 0 2331.65 2250.92 31.28 o 6 7 0 818.46 818.19 29.49 o 7 7 0 987.50 848.96 21.87 o 8 7 0 164.25 185.76 12.98 o 9 7 0 2872.55 2769.70 49.63 o 10 7 0 955.32 989.74 55.92 o 11 7 0 3.80 24.28 8.29 o 12 7 0 758.69 825.44 60.93 o 13 7 0 1850.75 1961.66 87.89 o 14 7 0 478.49 397.75 51.16 o 15 7 0 165.21 144.55 24.63 o 16 7 0 1052.93 1024.51 85.21 o 17 7 0 1044.46 974.56 80.03 o 18 7 0 45.08 50.42 13.67 o 0 8 0 986.33 856.70 28.43 o 1 8 0 3232.79 3055.52 49.29 o 2 8 0 366.38 303.97 15.01 o 3 8 0 8445.69 8434.83 79.22 o 4 8 0 44.87 75.95 7.80 o 5 8 0 190.71 221.17 10.36 o 6 8 0 40.75 20.67 8.74 o 7 8 0 38.30 18.81 5.74 o 8 8 0 3928.02 3863.91 54.80 o 9 8 0 525.50 502.69 27.34 o 10 8 0 1145.94 1167.38 66.53 o 11 8 0 69.62 58.78 10.71 o 12 8 0 75.55 42.75 14.19 o 13 8 0 3.82 12.92 8.13 o 14 8 0 313.14 258.86 34.32 o 15 8 0 917.89 871.25 93.26 o 16 8 0 21.67 19.36 12.20 o 17 8 0 1747.88 1672.65 158.11 o 1 9 0 617.86 597.24 23.71 o 2 9 0 1115.44 1136.87 27.09 o 3 9 0 1418.31 1384.37 22.72 o 4 9 0 2428.46 2353.62 40.53 o 5 9 0 247.79 222.82 10.78 o 6 9 0 4572.16 4664.74 56.22 o 7 9 0 8.26 14.38 6.42 o 8 9 0 153.11 153.88 11.68 o 9 9 0 1106.83 1073.94 46.93 o 10 9 0 122.40 118.06 13.10 o 11 9 0 822.01 791.58 67.86 o 12 9 0 1165.41 1119.34 79.87 o 13 9 0 7.24 10.60 7.39 o 14 9 0 34.10 8.46 12.25 o 15 9 0 98.90 77.05 18.13 o 16 9 0 274.52 246.68 51.33 o 17 9 0 314.84 197.58 54.76 o 0 10 0 96.34 99.97 10.98 o 1 10 0 771.98 726.57 28.31 o 2 10 0 323.13 297.42 17.10 o 3 10 0 1.32 17.03 5.08 o 4 10 0 5308.23 5427.07 66.31 o 5 10 0 4410.96 4317.89 50.47 o 6 10 0 1615.39 1511.25 44.23 o 7 10 0 3513.40 3230.12 52.42 o 8 10 0 5169.49 5178.02 80.55 o 9 10 0 353.74 356.21 28.28 o 10 10 0 632.51 657.49 49.66 o 11 10 0 55.53 84.01 14.34 o 12 10 0 793.05 720.50 73.44 o 13 10 0 404.93 357.96 51.07 o 14 10 0 77.41 47.77 10.80 o 15 10 0 169.43 161.24 23.05 o 16 10 0 13.04 23.16 10.07 o 1 11 0 971.66 918.42 30.35 o 2 11 0 0.31 18.22 6.30 o 3 11 0 348.37 343.77 21.74 o 4 11 0 139.45 123.80 9.07 o 5 11 0 268.95 238.09 17.45 o 6 11 0 61.44 53.54 8.56 o 7 11 0 7.57 19.77 4.65 o 8 11 0 2571.08 2538.62 70.29 o 9 11 0 17.63 20.74 6.51 o 10 11 0 4.77 22.05 9.80 o 11 11 0 40.99 59.18 14.93 o 12 11 0 37.48 43.21 10.14 o 13 11 0 31.41 31.38 11.26 o 14 11 0 155.04 109.38 14.97 o 15 11 0 249.95 160.42 46.35 o 0 12 0 72.37 44.46 15.09 o 1 12 0 142.05 156.55 12.37 o 2 12 0 686.64 697.37 29.96 o 3 12 0 2.06 25.36 9.12 o 4 12 0 168.87 152.96 13.21 o 5 12 0 2206.99 2206.29 57.72 o 6 12 0 6291.29 6419.06 96.06 o 7 12 0 2.00 14.49 5.79 o 8 12 0 87.73 112.85 12.04 o 9 12 0 109.18 94.24 10.23 o 10 12 0 537.79 526.11 51.41 o 11 12 0 32.52 30.55 15.27 o 12 12 0 65.63 50.07 14.11 o 13 12 0 60.82 114.45 21.43 o 14 12 0 114.65 105.76 24.33 o 1 13 0 2.25 14.31 10.56 o 2 13 0 0.16 15.65 5.79 o 3 13 0 1064.62 994.75 53.58 o 4 13 0 1626.36 1686.07 68.40 o 5 13 0 260.26 239.52 29.33 o 6 13 0 37.51 20.79 8.63 o 7 13 0 88.16 93.96 13.44 o 8 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532.07 496.55 34.85 o 6 16 0 788.41 809.07 74.55 o 7 16 0 260.16 211.28 33.36 o 8 16 0 266.67 189.39 21.60 o 9 16 0 292.00 217.73 25.43 o 1 17 0 484.06 414.55 38.36 o 2 17 0 365.64 351.02 29.11 o 3 17 0 58.51 58.55 12.25 o 4 17 0 843.25 817.91 79.15 o 5 17 0 1095.69 998.80 100.81 o 6 17 0 38.10 38.21 9.51 o 0 18 0 262.04 208.37 30.80 o 1 18 0 27.60 32.14 9.00 o -20 1 1 183.40 99.85 18.47 o -19 1 1 91.52 68.22 16.10 o -18 1 1 25.38 25.08 18.18 o -17 1 1 2.32 32.87 53.34 o -16 1 1 0.66 21.84 14.33 o -15 1 1 3.30 21.76 8.08 o -14 1 1 91.10 51.66 18.32 o -13 1 1 1013.51 951.30 89.72 o -12 1 1 1247.04 1171.82 81.50 o -11 1 1 8.71 28.41 9.74 o -10 1 1 1883.86 1960.97 35.03 o -9 1 1 130.05 151.69 16.23 o -8 1 1 3244.22 3595.64 51.96 o -7 1 1 1399.04 1455.17 26.63 o -6 1 1 4635.98 4534.57 81.03 o -5 1 1 477.46 451.01 28.75 o -4 1 1 1739.75 1845.48 36.96 o -3 1 1 1822.93 1774.02 46.14 o -2 1 1 829.63 769.52 28.03 o -1 1 1 1.59 3.01 4.28 o 1 1 1 743.48 609.21 16.22 o 2 1 1 32858.84 30602.57 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3282.29 2987.88 46.38 o -3 2 1 19368.37 19382.68 97.98 o -2 2 1 456.76 329.40 12.83 o -1 2 1 3592.11 3358.79 38.97 o 0 2 1 1905.86 1706.19 24.25 o 1 2 1 692.00 592.70 14.73 o 2 2 1 0.87 33.91 5.11 o 3 2 1 24950.86 24172.72 121.59 o 4 2 1 82.27 112.06 23.45 o 5 2 1 3021.30 2757.49 48.30 o 6 2 1 5812.73 5887.13 63.02 o 7 2 1 6649.57 6921.56 85.06 o 8 2 1 320.32 331.18 36.95 o 9 2 1 3587.43 3539.82 59.06 o 10 2 1 103.15 72.90 12.51 o 11 2 1 753.22 873.73 47.53 o 12 2 1 6106.97 6380.61 84.74 o 13 2 1 449.78 427.10 62.03 o 14 2 1 911.96 889.04 74.89 o 15 2 1 983.33 965.84 100.37 o 16 2 1 1116.33 1087.44 115.83 o 17 2 1 2.60 21.10 24.16 o 18 2 1 261.04 154.51 27.19 o 19 2 1 120.85 108.47 30.42 o -20 3 1 103.78 54.15 19.90 o -19 3 1 3.60 64.77 17.29 o -18 3 1 0.36 18.72 12.66 o -17 3 1 1306.39 1186.01 135.91 o -16 3 1 438.44 384.76 65.37 o -15 3 1 503.57 410.39 58.84 o -14 3 1 72.17 76.25 20.17 o -13 3 1 2590.28 2454.67 92.49 o -12 3 1 1874.29 1742.19 100.43 o -11 3 1 187.84 156.32 26.50 o -10 3 1 276.21 255.07 31.10 o -9 3 1 130.64 121.54 14.34 o -8 3 1 4609.84 4412.55 66.18 o -7 3 1 8200.65 8450.42 126.32 o -6 3 1 145.80 128.55 10.72 o -5 3 1 4512.57 4294.37 44.38 o -4 3 1 22259.74 21814.20 110.81 o -3 3 1 5679.62 5619.07 86.73 o -2 3 1 568.59 567.15 43.10 o -1 3 1 7527.75 7140.55 80.04 o 0 3 1 367.69 485.76 25.98 o 1 3 1 7441.06 7896.23 63.64 o 2 3 1 4777.18 4861.16 42.32 o 3 3 1 115.74 163.28 15.02 o 4 3 1 12231.43 11789.65 83.67 o 5 3 1 2489.32 2335.85 35.99 o 6 3 1 9721.59 10123.37 102.51 o 7 3 1 628.61 680.91 28.97 o 8 3 1 506.94 620.61 27.99 o 9 3 1 1182.72 1111.37 35.64 o 10 3 1 3259.22 3164.10 40.47 o 11 3 1 3184.41 3130.09 53.50 o 12 3 1 87.14 86.79 13.42 o 13 3 1 993.13 1053.13 92.90 o 14 3 1 1316.86 1294.97 84.03 o 15 3 1 284.50 160.36 32.63 o 16 3 1 14.80 34.56 11.98 o 17 3 1 94.88 56.78 18.96 o 18 3 1 101.11 55.98 20.67 o 19 3 1 17.50 10.39 13.89 o -19 4 1 128.26 85.21 21.38 o -18 4 1 134.49 143.59 32.90 o -17 4 1 512.71 487.80 71.06 o -16 4 1 326.38 355.84 59.58 o -15 4 1 1315.07 1320.47 98.82 o -14 4 1 1026.02 1181.02 90.44 o -13 4 1 36.25 38.35 11.69 o -12 4 1 1214.85 1160.72 68.94 o -11 4 1 786.83 755.30 40.98 o -10 4 1 2546.21 2363.68 59.09 o -9 4 1 235.96 238.43 19.69 o -8 4 1 773.81 813.97 38.30 o -7 4 1 4277.32 4083.04 50.08 o -6 4 1 9590.62 9746.22 90.41 o -5 4 1 33.84 30.35 5.89 o -4 4 1 10053.18 9061.30 121.71 o -3 4 1 600.92 507.44 16.82 o -2 4 1 606.74 596.45 17.98 o -1 4 1 9.18 -8.78 5.85 o 0 4 1 5.40 9.36 3.63 o 1 4 1 3754.91 3475.32 29.30 o 2 4 1 19589.03 19893.80 90.18 o 3 4 1 507.28 366.87 16.83 o 4 4 1 19204.49 17942.91 101.93 o 5 4 1 31.11 22.17 4.86 o 6 4 1 7532.62 7930.94 69.40 o 7 4 1 14412.52 14472.78 108.82 o 8 4 1 20.62 20.26 5.52 o 9 4 1 126.09 124.30 8.63 o 10 4 1 5056.94 5081.42 60.60 o 11 4 1 1728.85 1691.57 67.23 o 12 4 1 2.87 27.15 9.51 o 13 4 1 0.05 6.00 15.05 o 14 4 1 1907.29 1858.84 128.97 o 15 4 1 276.93 236.25 41.77 o 16 4 1 59.65 99.24 22.06 o 17 4 1 142.71 64.02 37.61 o 18 4 1 255.75 191.14 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0.47 7.07 5.10 o -3 1 20 1765.66 1754.78 104.87 o -2 1 20 1856.94 2181.39 171.70 o -1 1 20 329.33 254.17 39.52 o 0 1 20 30.97 30.03 12.36 o 1 1 20 767.64 547.22 64.39 o -13 2 20 12.52 17.59 11.68 o -12 2 20 251.79 203.49 22.46 o -11 2 20 814.81 734.96 61.40 o -10 2 20 172.36 143.80 16.43 o -9 2 20 36.00 30.11 8.68 o -8 2 20 705.15 567.70 59.45 o -7 2 20 954.71 661.74 73.88 o -6 2 20 0.13 13.07 4.94 o -5 2 20 635.04 530.57 65.89 o -4 2 20 1228.31 1156.15 103.09 o -3 2 20 366.82 283.58 38.44 o -2 2 20 82.78 38.67 10.38 o -1 2 20 155.61 124.13 21.40 o 0 2 20 746.03 750.23 122.37 o 1 2 20 192.82 143.33 26.48 o -13 3 20 780.81 743.45 61.39 o -12 3 20 342.59 234.30 19.54 o -11 3 20 25.09 33.37 9.07 o -10 3 20 320.55 281.94 27.05 o -9 3 20 2215.78 2617.66 62.75 o -8 3 20 0.84 20.93 13.56 o -7 3 20 1449.25 1311.72 148.11 o -6 3 20 1716.17 1778.93 108.35 o -5 3 20 43.14 44.90 13.75 o -4 3 20 182.79 155.22 17.04 o -3 3 20 255.52 201.53 21.10 o -2 3 20 311.42 217.52 27.63 o -1 3 20 185.48 118.85 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4 21 88.69 75.62 11.86 o