#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:56:35 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199217 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242259.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_2242259 _cell_angle_alpha 90.000 _cell_angle_beta 97.910 _cell_angle_gamma 90.000 _cell_length_a 5.1833 _cell_length_b 30.3410 _cell_length_c 10.6339 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 1.0059 _cod_data_source_file hg5486Isup2.hkl _cod_data_source_block I _shelx_title ' SKG56 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.34 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3.88 25.40 9.94 o 4 0 0 21.47 23.47 18.64 o 1 1 0 1336.67 1139.86 31.80 o 2 1 0 1373.78 1297.01 33.61 o 3 1 0 36.36 53.13 13.87 o 4 1 0 215.02 198.01 23.84 o 5 1 0 86.61 92.86 18.85 o 1 2 0 3447.85 2854.13 75.53 o 2 2 0 1453.87 1402.96 33.59 o 3 2 0 462.17 504.76 23.72 o 4 2 0 64.84 41.12 15.33 o 5 2 0 0.20 17.56 14.73 o 1 3 0 720.06 626.10 18.90 o 2 3 0 953.41 932.87 30.23 o 3 3 0 568.60 543.22 36.09 o 4 3 0 49.55 40.12 12.40 o 5 3 0 156.21 183.99 24.84 o 1 4 0 1575.52 1271.39 26.93 o 2 4 0 2510.70 2364.67 61.32 o 3 4 0 31.31 36.95 9.89 o 4 4 0 24.57 2.45 11.23 o 5 4 0 202.03 202.70 24.11 o 1 5 0 8008.07 6748.36 116.10 o 2 5 0 151.49 139.01 13.27 o 3 5 0 19.62 4.10 9.19 o 4 5 0 13.71 7.57 15.74 o 5 5 0 1.92 30.99 22.04 o 0 6 0 213.56 204.08 17.31 o 1 6 0 81.99 78.89 5.36 o 2 6 0 499.17 516.52 18.97 o 3 6 0 254.98 292.66 30.03 o 4 6 0 22.18 24.20 12.62 o 5 6 0 390.36 374.11 65.93 o 1 7 0 310.50 275.66 7.65 o 2 7 0 180.07 160.08 10.22 o 3 7 0 266.57 235.91 20.43 o 4 7 0 474.53 498.63 32.56 o 0 8 0 40.94 46.22 6.26 o 1 8 0 1490.74 1388.98 25.50 o 2 8 0 199.24 194.74 12.84 o 3 8 0 0.20 10.28 13.55 o 4 8 0 236.04 213.12 17.35 o 1 9 0 993.23 1015.16 22.98 o 2 9 0 340.12 371.43 16.19 o 3 9 0 242.79 242.16 25.99 o 4 9 0 35.91 35.91 16.62 o 0 10 0 11594.14 11687.62 320.55 o 1 10 0 2267.13 2195.80 49.93 o 2 10 0 317.47 298.33 13.91 o 3 10 0 105.12 85.45 11.35 o 4 10 0 81.20 83.35 19.35 o 1 11 0 11.25 6.01 4.55 o 2 11 0 31.35 23.41 7.15 o 3 11 0 52.75 50.15 10.15 o 4 11 0 978.49 874.30 56.84 o 0 12 0 496.42 479.21 20.52 o 1 12 0 599.89 665.92 17.59 o 2 12 0 87.57 69.03 8.42 o 3 12 0 62.61 41.60 9.68 o 4 12 0 160.27 194.90 32.69 o 1 13 0 601.19 637.13 18.05 o 2 13 0 0.09 -6.84 6.84 o 3 13 0 125.73 104.79 12.30 o 4 13 0 703.21 578.72 45.92 o 0 14 0 256.31 274.16 17.19 o 1 14 0 543.39 516.62 15.89 o 2 14 0 11.98 14.33 7.17 o 3 14 0 19.52 7.43 10.34 o 4 14 0 32.58 36.31 16.40 o 1 15 0 843.20 807.51 21.93 o 2 15 0 176.04 208.58 17.48 o 3 15 0 10.75 29.13 11.96 o 4 15 0 97.95 92.24 18.13 o 0 16 0 411.74 450.36 22.08 o 1 16 0 1015.19 999.31 25.50 o 2 16 0 1072.43 1154.61 35.24 o 3 16 0 124.50 101.43 14.78 o 4 16 0 133.38 171.51 21.70 o 1 17 0 670.34 747.90 20.14 o 2 17 0 3.04 15.57 8.75 o 3 17 0 24.78 46.76 12.89 o 4 17 0 1022.85 929.02 44.88 o 0 18 0 2025.45 2555.89 98.45 o 1 18 0 96.31 100.57 8.18 o 2 18 0 296.93 327.27 16.98 o 3 18 0 277.14 300.20 24.41 o 4 18 0 88.25 127.52 24.83 o 1 19 0 5.39 1.73 6.21 o 2 19 0 39.79 26.27 9.65 o 3 19 0 2.26 7.87 13.18 o 0 20 0 172.29 190.92 19.78 o 1 20 0 181.95 190.96 12.39 o 2 20 0 83.82 63.46 10.89 o 3 20 0 10.06 22.20 13.72 o 1 21 0 1.24 -1.26 7.73 o 2 21 0 518.44 493.64 28.15 o 3 21 0 18.59 -2.18 13.79 o 0 22 0 76.33 45.52 18.56 o 1 22 0 9.58 -5.71 7.82 o 2 22 0 36.33 60.12 11.51 o 3 22 0 209.42 188.95 18.33 o 1 23 0 930.29 1037.99 30.99 o 2 23 0 32.17 22.61 13.44 o 3 23 0 148.90 108.19 21.94 o 0 24 0 3824.96 4043.12 205.73 o 1 24 0 3.94 8.60 9.34 o 2 24 0 216.72 175.61 18.29 o 3 24 0 0.02 16.51 17.61 o 1 25 0 133.19 146.43 17.39 o 2 25 0 222.12 178.92 25.73 o 0 26 0 849.84 827.16 45.92 o 1 26 0 475.40 483.60 28.17 o 2 26 0 83.34 84.87 16.87 o 1 27 0 30.64 35.48 13.56 o 2 27 0 126.57 119.47 18.52 o 0 28 0 345.07 304.51 86.32 o 1 28 0 1.15 -2.33 12.49 o 1 29 0 2.50 0.84 13.72 o -5 0 1 143.79 170.67 31.40 o -3 0 1 1596.05 1723.70 74.24 o -1 0 1 3524.20 3265.90 89.08 o 1 0 1 114.64 115.27 7.32 o 3 0 1 2843.34 2896.15 98.45 o 5 0 1 212.63 218.03 46.31 o -5 1 1 214.52 248.40 23.98 o -4 1 1 38.47 39.63 14.28 o -3 1 1 207.23 221.97 15.42 o -2 1 1 57.91 87.36 7.13 o -1 1 1 5565.45 5055.63 108.69 o 1 1 1 2126.44 1783.22 30.60 o 2 1 1 311.82 339.91 12.48 o 3 1 1 745.47 750.23 25.04 o 4 1 1 249.31 246.51 17.29 o 5 1 1 8.27 21.54 24.33 o -5 2 1 5.73 8.61 19.11 o -4 2 1 219.82 244.06 19.98 o -3 2 1 273.52 249.43 16.49 o -2 2 1 17.06 19.63 5.97 o -1 2 1 1607.18 1523.13 32.87 o 0 2 1 371.38 332.40 12.46 o 1 2 1 3089.80 2788.40 45.63 o 2 2 1 2187.83 2094.00 44.40 o 3 2 1 281.07 362.49 17.57 o 4 2 1 49.32 50.97 12.33 o 5 2 1 117.87 97.70 60.03 o -5 3 1 13.46 25.25 19.10 o -4 3 1 4.96 26.90 13.34 o -3 3 1 65.48 62.07 11.73 o -2 3 1 19.28 10.71 6.00 o -1 3 1 8482.87 7289.03 140.44 o 0 3 1 0.15 0.01 1.89 o 1 3 1 2.13 -1.96 3.07 o 2 3 1 689.29 616.90 20.61 o 3 3 1 1210.60 1222.24 34.31 o 4 3 1 160.70 198.31 15.85 o -5 4 1 196.81 209.59 26.86 o -4 4 1 240.26 252.97 21.34 o -3 4 1 333.81 278.76 14.96 o -2 4 1 513.90 570.18 20.31 o -1 4 1 115.61 103.48 4.85 o 0 4 1 2034.65 1931.71 54.09 o 1 4 1 500.36 450.23 10.61 o 2 4 1 37.26 33.20 7.41 o 3 4 1 709.14 732.36 23.86 o 4 4 1 9.77 36.47 12.33 o -5 5 1 75.77 60.56 19.48 o -4 5 1 35.89 37.40 14.96 o -3 5 1 935.95 970.61 33.69 o -2 5 1 333.44 324.85 20.82 o -1 5 1 1870.10 1632.88 26.40 o 0 5 1 404.81 237.64 72.28 o 1 5 1 693.61 571.80 12.62 o 2 5 1 1393.06 1274.05 32.79 o 3 5 1 2.56 0.94 10.37 o 4 5 1 756.54 826.11 32.17 o -5 6 1 153.74 127.76 21.46 o -4 6 1 242.04 224.94 21.62 o -3 6 1 495.92 476.07 25.94 o -2 6 1 0.01 2.90 6.24 o -1 6 1 79.84 93.82 4.54 o 0 6 1 1924.56 1782.45 38.39 o 1 6 1 150.74 145.88 6.90 o 2 6 1 118.52 104.65 7.92 o 3 6 1 0.85 12.64 9.41 o 4 6 1 59.13 65.27 14.24 o -5 7 1 88.35 118.28 43.20 o -4 7 1 199.72 194.39 16.98 o -3 7 1 0.04 10.08 12.80 o -2 7 1 179.94 175.62 13.70 o -1 7 1 5.35 8.63 3.29 o 0 7 1 71.39 88.70 5.28 o 1 7 1 165.03 185.59 6.91 o 2 7 1 130.96 145.06 11.27 o 3 7 1 295.93 308.17 18.30 o 4 7 1 72.33 85.87 12.19 o -4 8 1 0.93 0.78 12.32 o -3 8 1 568.22 619.74 48.67 o -2 8 1 21.46 15.93 6.89 o -1 8 1 2139.55 2034.60 32.98 o 0 8 1 4531.27 4508.53 96.35 o 1 8 1 39.79 69.03 5.57 o 2 8 1 1510.42 1368.96 36.06 o 3 8 1 0.02 15.11 10.34 o 4 8 1 125.89 120.52 18.30 o -4 9 1 19.64 11.21 11.47 o -3 9 1 88.84 97.35 12.06 o -2 9 1 662.10 710.97 19.79 o -1 9 1 769.39 730.58 15.92 o 0 9 1 3732.27 3671.13 72.97 o 1 9 1 184.69 169.00 11.50 o 2 9 1 1995.36 1960.56 52.72 o 3 9 1 0.01 -6.96 11.50 o 4 9 1 224.37 222.86 20.10 o -4 10 1 296.68 277.69 41.53 o -3 10 1 33.62 15.43 9.21 o -2 10 1 1357.58 1485.27 36.18 o -1 10 1 650.47 629.19 14.30 o 0 10 1 447.20 468.72 11.59 o 1 10 1 1119.12 1121.24 29.58 o 2 10 1 116.79 119.65 9.75 o 3 10 1 24.22 13.68 7.99 o 4 10 1 749.80 795.54 39.43 o -4 11 1 2.30 10.81 14.52 o -3 11 1 14.05 27.15 9.56 o -2 11 1 2045.36 2127.55 47.26 o -1 11 1 6.31 13.04 5.18 o 0 11 1 2365.67 2351.41 51.52 o 1 11 1 3453.67 3568.98 83.85 o 2 11 1 884.46 899.85 31.39 o 3 11 1 0.15 5.95 9.78 o 4 11 1 1118.41 1121.65 44.79 o -4 12 1 169.34 120.10 17.66 o -3 12 1 260.20 280.56 17.49 o -2 12 1 4.46 5.64 6.67 o -1 12 1 978.98 897.61 22.67 o 0 12 1 2434.84 2601.84 82.25 o 1 12 1 8.33 6.63 5.79 o 2 12 1 3449.86 3390.73 88.46 o 3 12 1 11.57 4.48 8.83 o 4 12 1 69.40 67.56 16.76 o -4 13 1 9.29 32.37 15.69 o -3 13 1 64.70 47.66 13.39 o -2 13 1 1031.71 1017.38 31.01 o -1 13 1 0.94 6.79 5.24 o 0 13 1 268.57 376.39 14.27 o 1 13 1 3879.46 4195.36 98.04 o 2 13 1 111.36 109.11 14.41 o 3 13 1 5.42 -1.89 9.34 o 4 13 1 169.98 155.82 26.19 o -4 14 1 29.79 -1.32 14.57 o -3 14 1 27.46 22.22 12.22 o -2 14 1 181.35 205.27 11.60 o -1 14 1 126.95 111.45 7.88 o 0 14 1 240.99 236.99 17.12 o 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90.38 91.34 10.27 o 1 18 1 57.62 64.99 8.56 o 2 18 1 697.08 638.74 31.09 o 3 18 1 879.91 833.83 38.66 o 4 18 1 163.97 77.24 42.10 o -4 19 1 498.24 368.00 63.28 o -3 19 1 21.63 24.74 15.54 o -2 19 1 294.14 316.56 25.70 o -1 19 1 90.05 85.45 9.40 o 0 19 1 191.06 168.91 12.56 o 1 19 1 7.12 14.63 7.67 o 2 19 1 135.41 103.98 16.43 o 3 19 1 544.05 526.53 30.65 o -3 20 1 141.74 127.02 25.10 o -2 20 1 20.12 3.09 10.87 o -1 20 1 82.89 90.31 9.47 o 0 20 1 960.76 932.98 33.20 o 1 20 1 66.92 70.35 10.27 o 2 20 1 1.70 0.05 11.57 o 3 20 1 12.76 21.82 16.02 o -3 21 1 54.69 18.37 14.67 o -2 21 1 6.89 0.34 10.91 o -1 21 1 253.28 272.17 14.07 o 0 21 1 499.35 444.60 20.86 o 1 21 1 87.50 104.43 14.42 o 2 21 1 853.11 873.99 35.09 o 3 21 1 4.82 12.30 15.52 o -3 22 1 115.19 112.00 16.82 o -2 22 1 182.40 173.74 22.36 o -1 22 1 109.06 137.91 11.29 o 0 22 1 1464.35 1545.98 61.02 o 1 22 1 1153.50 1143.39 35.30 o 2 22 1 114.23 52.70 14.35 o 3 22 1 179.68 148.61 20.18 o -3 23 1 226.63 193.13 27.10 o -2 23 1 305.64 321.39 20.36 o -1 23 1 241.85 262.62 14.84 o 0 23 1 4.92 33.52 12.07 o 1 23 1 218.14 293.43 17.35 o 2 23 1 13.84 16.52 12.88 o 3 23 1 26.09 12.58 15.14 o -3 24 1 71.69 75.77 19.42 o -2 24 1 103.18 97.18 14.79 o -1 24 1 830.33 808.28 26.84 o 0 24 1 76.17 91.07 14.72 o 1 24 1 2.80 16.88 9.92 o 2 24 1 9.67 -5.94 13.33 o -2 25 1 205.07 219.86 18.85 o -1 25 1 437.55 489.33 25.93 o 0 25 1 1038.84 1110.89 64.61 o 1 25 1 385.40 402.99 26.00 o 2 25 1 94.48 38.40 14.80 o -2 26 1 63.34 65.56 15.06 o -1 26 1 208.26 228.75 18.39 o 0 26 1 1353.45 1417.46 58.74 o 1 26 1 206.48 200.05 19.25 o 2 26 1 281.06 217.57 22.65 o -2 27 1 10.84 13.12 14.19 o -1 27 1 244.91 295.58 19.58 o 0 27 1 0.01 9.62 13.35 o 1 27 1 11.53 13.22 13.12 o 2 27 1 301.34 351.87 25.44 o -1 28 1 276.81 310.91 20.99 o 0 28 1 675.60 601.03 51.76 o 1 28 1 33.26 19.69 14.30 o -1 29 1 80.13 79.08 15.41 o 0 29 1 136.18 103.54 16.73 o 1 29 1 96.36 90.15 18.54 o -4 0 2 313.69 281.55 29.14 o -2 0 2 3.55 2.38 6.24 o 0 0 2 198.76 205.85 13.04 o 2 0 2 12573.20 11711.68 294.05 o 4 0 2 8.79 20.87 24.31 o -5 1 2 1.01 4.60 19.10 o -4 1 2 22.52 12.28 12.93 o -3 1 2 26.55 18.27 6.95 o -2 1 2 1279.32 1300.40 29.76 o -1 1 2 9166.43 8732.72 147.82 o 1 1 2 2680.74 2416.47 46.46 o 2 1 2 205.67 299.92 22.01 o 3 1 2 101.36 83.90 12.21 o 4 1 2 116.72 115.98 16.62 o -5 2 2 114.70 117.79 23.98 o -4 2 2 81.10 87.53 14.92 o -3 2 2 89.46 66.58 7.78 o -2 2 2 433.26 496.21 16.15 o -1 2 2 19433.32 18546.41 300.90 o 0 2 2 4429.93 4034.36 87.40 o 1 2 2 681.36 609.75 13.49 o 2 2 2 683.88 612.33 16.47 o 3 2 2 617.50 630.99 36.17 o 4 2 2 77.92 56.07 14.13 o -5 3 2 27.03 10.59 19.94 o -4 3 2 111.66 140.48 18.47 o -3 3 2 13.02 7.72 6.10 o -2 3 2 280.60 294.24 15.43 o -1 3 2 36993.84 35049.83 547.73 o 0 3 2 617.30 581.76 12.32 o 1 3 2 106.06 91.99 4.90 o 2 3 2 1250.31 1222.46 27.69 o 3 3 2 32.24 34.32 9.35 o 4 3 2 711.62 740.31 30.47 o -5 4 2 0.87 -17.34 17.34 o -4 4 2 233.85 310.24 28.40 o -3 4 2 416.65 427.59 15.20 o -2 4 2 147.30 163.69 13.23 o -1 4 2 4477.23 4171.11 64.18 o 0 4 2 25.33 21.31 3.18 o 1 4 2 1691.15 1622.96 33.03 o 2 4 2 31.95 61.37 5.95 o 3 4 2 533.33 609.67 26.09 o 4 4 2 416.99 428.06 23.09 o -5 5 2 313.45 334.46 26.88 o -4 5 2 13.62 19.27 12.67 o -3 5 2 385.01 358.03 13.58 o -2 5 2 701.25 754.11 21.02 o -1 5 2 754.09 709.96 12.72 o 0 5 2 1983.82 1854.37 33.70 o 1 5 2 2300.63 2073.22 39.79 o 2 5 2 42.85 53.17 7.89 o 3 5 2 3.48 3.18 8.35 o 4 5 2 24.01 38.87 13.26 o -5 6 2 7.04 6.98 18.36 o -4 6 2 12.40 3.81 11.20 o -3 6 2 135.35 154.99 9.52 o -2 6 2 673.71 565.50 17.73 o -1 6 2 1700.71 1670.74 26.79 o 0 6 2 1947.70 1712.67 32.87 o 1 6 2 4845.32 4494.26 83.08 o 2 6 2 147.03 212.99 9.73 o 3 6 2 72.70 49.69 9.99 o 4 6 2 14.90 7.53 12.01 o -4 7 2 57.47 51.52 13.13 o -3 7 2 20.24 6.06 7.75 o -2 7 2 132.24 146.09 8.96 o -1 7 2 1261.36 1242.58 20.97 o 0 7 2 0.00 1.17 3.67 o 1 7 2 146.48 145.46 10.29 o 2 7 2 1183.79 1204.68 29.40 o 3 7 2 31.10 35.27 9.74 o 4 7 2 314.50 363.38 23.99 o -4 8 2 37.30 57.06 13.22 o -3 8 2 268.74 312.32 16.22 o -2 8 2 30.57 42.31 6.94 o -1 8 2 19.93 19.63 3.71 o 0 8 2 66.90 68.24 6.63 o 1 8 2 412.72 398.55 14.70 o 2 8 2 68.43 69.47 6.64 o 3 8 2 125.57 156.70 14.09 o 4 8 2 33.89 44.69 15.04 o -4 9 2 76.58 77.59 13.51 o -3 9 2 481.54 460.90 24.92 o -2 9 2 90.27 74.65 7.80 o -1 9 2 544.41 569.10 12.09 o 0 9 2 1839.56 1734.83 37.23 o 1 9 2 347.26 374.56 16.67 o 2 9 2 246.04 259.46 12.49 o 3 9 2 371.50 391.36 17.04 o 4 9 2 539.17 592.71 29.68 o -4 10 2 48.47 59.87 13.13 o -3 10 2 4.08 0.26 9.34 o -2 10 2 353.93 440.81 28.66 o -1 10 2 175.56 201.41 11.87 o 0 10 2 1178.52 1245.56 27.80 o 1 10 2 434.17 438.67 23.35 o 2 10 2 698.02 679.49 23.37 o 3 10 2 2186.25 2354.67 58.29 o 4 10 2 634.96 696.53 34.67 o -4 11 2 46.15 37.82 13.16 o -3 11 2 102.09 109.53 15.47 o -2 11 2 1818.04 1745.65 41.71 o -1 11 2 25.59 15.67 5.20 o 0 11 2 322.72 357.65 26.03 o 1 11 2 2203.50 2076.40 54.60 o 2 11 2 14.08 15.52 7.79 o 3 11 2 415.04 403.15 17.20 o 4 11 2 95.04 80.70 14.87 o -4 12 2 47.06 47.33 14.41 o 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