#------------------------------------------------------------------------------ #$Date: 2016-07-08 03:58:44 +0300 (Fri, 08 Jul 2016) $ #$Revision: 184289 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020548.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_2020548 _cell_angle_alpha 90.000 _cell_angle_beta 109.774 _cell_angle_gamma 90.000 _cell_length_a 12.7038 _cell_length_b 16.5265 _cell_length_c 16.6830 _exptl_crystal_F_000 1748.00 _reflns_d_resolution_high 0.7396 _cod_data_source_file gk2663Isup2.hkl _cod_data_source_block I _shelx_title ' GM149_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.53 _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 4193.56 3865.69 89.98 o 4 0 0 160.15 229.25 43.48 o 6 0 0 15310.54 14710.01 188.64 o 8 0 0 8465.70 8119.16 275.42 o 10 0 0 3864.25 3968.45 155.97 o 12 0 0 6152.35 6366.39 204.37 o 14 0 0 2033.13 2260.66 271.71 o 16 0 0 1150.37 1745.95 259.94 o 1 1 0 24059.36 25746.12 346.82 o 2 1 0 93.15 108.24 15.30 o 3 1 0 13873.16 14445.42 153.94 o 4 1 0 420.81 407.97 37.53 o 5 1 0 1772.33 1696.92 42.91 o 6 1 0 196.59 190.40 25.50 o 7 1 0 16947.23 16253.33 160.22 o 8 1 0 18103.49 17600.23 211.73 o 9 1 0 874.19 917.18 61.84 o 10 1 0 589.98 585.79 69.36 o 11 1 0 947.37 980.79 72.18 o 12 1 0 265.47 380.82 62.69 o 13 1 0 49.37 50.22 61.99 o 14 1 0 443.93 460.32 89.16 o 15 1 0 14.14 -9.83 118.88 o 16 1 0 2.28 -33.60 97.36 o 0 2 0 437.54 424.54 22.06 o 1 2 0 26922.83 27373.86 270.75 o 2 2 0 1295.94 1362.15 55.04 o 3 2 0 748.87 815.44 39.43 o 4 2 0 914.85 1133.10 43.84 o 5 2 0 188.91 140.37 22.86 o 6 2 0 6363.83 6069.26 89.36 o 7 2 0 10.01 -7.23 23.39 o 8 2 0 9196.63 9033.64 135.94 o 9 2 0 783.91 770.91 60.06 o 10 2 0 6225.76 5960.68 125.85 o 11 2 0 4760.79 4527.34 146.73 o 12 2 0 3785.65 3801.17 155.66 o 13 2 0 1996.97 1980.68 115.44 o 14 2 0 110.65 127.90 70.91 o 15 2 0 385.31 373.43 105.03 o 16 2 0 2350.40 2320.94 284.69 o 1 3 0 220.81 370.93 22.88 o 2 3 0 47814.94 49344.52 482.47 o 3 3 0 2485.27 2523.16 51.93 o 4 3 0 21389.36 20937.94 199.14 o 5 3 0 2350.92 2061.43 50.73 o 6 3 0 624.36 536.90 36.43 o 7 3 0 3208.99 3044.87 72.03 o 8 3 0 575.33 662.47 44.90 o 9 3 0 16747.97 16664.02 204.61 o 10 3 0 174.86 173.83 47.67 o 11 3 0 280.19 234.63 63.19 o 12 3 0 2042.69 2176.52 112.49 o 13 3 0 7667.44 7533.61 182.74 o 14 3 0 219.56 209.84 88.15 o 15 3 0 90.56 95.81 82.09 o 16 3 0 1935.33 1831.48 181.67 o 0 4 0 89941.91 91997.32 1646.07 o 1 4 0 4767.40 5110.86 75.25 o 2 4 0 1072.75 1259.26 49.90 o 3 4 0 6974.27 7503.80 109.69 o 4 4 0 19071.08 17812.74 173.84 o 5 4 0 1626.12 1478.44 40.07 o 6 4 0 41.89 17.42 24.03 o 7 4 0 4100.94 4203.38 84.02 o 8 4 0 62.98 120.11 36.59 o 9 4 0 7518.99 7511.74 133.12 o 10 4 0 102.40 161.31 69.86 o 11 4 0 5031.03 4979.55 139.55 o 12 4 0 1105.61 1144.53 93.11 o 13 4 0 713.62 679.98 84.26 o 14 4 0 4521.88 4628.72 173.33 o 15 4 0 952.10 739.77 106.58 o 1 5 0 22734.84 22676.43 210.32 o 2 5 0 9830.25 9643.29 195.17 o 3 5 0 30959.77 30639.48 283.92 o 4 5 0 11313.41 11093.74 140.02 o 5 5 0 2856.65 2901.78 87.63 o 6 5 0 1336.07 1410.12 46.14 o 7 5 0 2.69 -0.46 28.25 o 8 5 0 1490.24 1548.67 68.05 o 9 5 0 1993.68 2006.13 101.88 o 10 5 0 2002.23 2234.17 103.18 o 11 5 0 3424.59 3449.03 130.53 o 12 5 0 365.46 265.69 67.86 o 13 5 0 84.42 26.98 71.64 o 14 5 0 448.09 441.12 84.43 o 15 5 0 347.60 370.64 121.17 o 0 6 0 22134.68 23024.80 274.32 o 1 6 0 133.88 160.77 26.27 o 2 6 0 10074.94 9835.61 141.86 o 3 6 0 19850.52 20068.75 212.98 o 4 6 0 14329.36 14531.83 174.89 o 5 6 0 18529.24 17353.08 176.18 o 6 6 0 9765.60 9777.10 120.03 o 7 6 0 69.57 45.89 38.85 o 8 6 0 2335.70 2446.63 91.22 o 9 6 0 7986.28 7592.81 166.74 o 10 6 0 50.54 43.27 52.85 o 11 6 0 10530.42 10283.57 195.45 o 12 6 0 267.83 304.01 66.01 o 13 6 0 5.97 -58.33 58.33 o 14 6 0 3674.61 3417.54 231.40 o 15 6 0 265.49 342.43 127.72 o 1 7 0 560.90 689.98 39.94 o 2 7 0 27970.05 27859.16 274.61 o 3 7 0 2875.04 3265.71 77.10 o 4 7 0 1334.35 1433.45 58.15 o 5 7 0 11907.54 12294.32 175.46 o 6 7 0 212.58 201.13 33.79 o 7 7 0 1442.23 1453.64 82.15 o 8 7 0 5184.27 4950.70 143.68 o 9 7 0 29.68 -39.79 48.69 o 10 7 0 3597.82 3652.08 139.61 o 11 7 0 984.41 959.82 81.96 o 12 7 0 263.54 269.81 68.08 o 13 7 0 8340.33 8336.99 240.11 o 14 7 0 224.16 148.70 120.22 o 15 7 0 1.30 59.41 117.57 o 0 8 0 19878.97 19192.76 259.59 o 1 8 0 15312.81 15497.41 179.28 o 2 8 0 16081.06 16764.49 176.17 o 3 8 0 1227.29 1164.09 60.03 o 4 8 0 4242.41 4287.06 90.19 o 5 8 0 617.74 714.27 52.52 o 6 8 0 2096.05 2184.56 72.92 o 7 8 0 4471.44 4171.82 110.22 o 8 8 0 42.83 26.83 48.19 o 9 8 0 160.42 169.62 54.19 o 10 8 0 2178.41 2224.69 131.62 o 11 8 0 3650.77 3558.08 169.64 o 12 8 0 9419.81 9180.56 244.93 o 13 8 0 1249.61 1350.14 129.02 o 14 8 0 151.98 169.90 123.60 o 15 8 0 4739.59 3989.81 267.08 o 1 9 0 82.98 191.61 31.66 o 2 9 0 1239.74 1096.01 52.30 o 3 9 0 3032.77 2836.66 91.63 o 4 9 0 1369.77 1474.01 64.79 o 5 9 0 25712.62 25623.77 286.85 o 6 9 0 311.61 386.14 52.02 o 7 9 0 16474.24 15997.82 261.60 o 8 9 0 66.23 47.35 53.13 o 9 9 0 2625.52 2870.72 128.65 o 10 9 0 2083.14 2084.99 155.86 o 11 9 0 1809.52 1626.73 125.54 o 12 9 0 3149.15 2942.84 180.07 o 13 9 0 111.48 107.16 98.93 o 14 9 0 972.46 1229.82 172.95 o 0 10 0 13272.39 12164.14 163.26 o 1 10 0 7923.63 7629.39 100.37 o 2 10 0 6497.35 6226.22 90.55 o 3 10 0 2326.81 2410.42 68.52 o 4 10 0 2873.67 2944.13 85.74 o 5 10 0 3433.44 3462.45 102.55 o 6 10 0 88.33 168.85 54.11 o 7 10 0 3101.63 3111.34 126.05 o 8 10 0 1071.97 1058.00 121.73 o 9 10 0 1384.44 1420.38 100.39 o 10 10 0 16.17 -60.72 60.72 o 11 10 0 704.12 700.23 112.42 o 12 10 0 290.94 130.97 82.20 o 13 10 0 662.35 457.31 116.48 o 14 10 0 663.32 841.49 159.76 o 1 11 0 1729.05 1806.49 60.74 o 2 11 0 2744.29 2840.37 68.52 o 3 11 0 236.18 211.33 41.12 o 4 11 0 3041.65 2914.63 102.69 o 5 11 0 30.29 8.89 48.91 o 6 11 0 13538.85 13551.21 244.07 o 7 11 0 4.64 31.12 50.83 o 8 11 0 1088.85 1212.31 92.11 o 9 11 0 425.09 346.03 71.99 o 10 11 0 0.47 -69.61 69.61 o 11 11 0 1121.47 1259.08 193.03 o 12 11 0 26.93 -39.86 81.55 o 13 11 0 764.32 582.38 139.54 o 14 11 0 363.65 420.02 139.11 o 0 12 0 1152.31 1121.72 66.22 o 1 12 0 12195.18 11892.37 151.84 o 2 12 0 6412.03 6122.83 138.31 o 3 12 0 3328.27 3331.51 109.91 o 4 12 0 2385.69 2450.71 104.63 o 5 12 0 91.93 83.93 49.10 o 6 12 0 2789.43 2814.08 136.53 o 7 12 0 4815.17 4854.28 165.33 o 8 12 0 73.35 40.00 58.42 o 9 12 0 6963.56 6536.20 257.60 o 10 12 0 3024.38 3005.37 182.74 o 11 12 0 3108.34 2863.71 168.18 o 12 12 0 1010.31 992.07 203.48 o 13 12 0 613.84 770.15 154.04 o 1 13 0 8894.23 8838.01 164.58 o 2 13 0 879.37 942.95 72.53 o 3 13 0 2552.38 2384.59 105.58 o 4 13 0 1707.18 1926.74 100.09 o 5 13 0 90.56 130.39 61.10 o 6 13 0 1899.87 1933.86 200.78 o 7 13 0 73.78 92.33 70.01 o 8 13 0 5197.10 5130.92 169.67 o 9 13 0 3936.69 3919.44 211.16 o 10 13 0 813.42 763.53 111.29 o 11 13 0 4.20 17.11 85.55 o 12 13 0 1585.78 1923.57 195.32 o 13 13 0 101.07 251.56 124.11 o 0 14 0 3130.03 3296.81 249.29 o 1 14 0 13.74 -60.49 60.49 o 2 14 0 5089.84 5017.34 131.49 o 3 14 0 5271.57 5410.57 196.15 o 4 14 0 461.68 467.45 66.98 o 5 14 0 472.94 594.09 74.92 o 6 14 0 5292.46 5662.05 173.52 o 7 14 0 130.78 212.91 71.34 o 8 14 0 1381.44 1423.92 109.03 o 9 14 0 1714.91 1619.99 119.37 o 10 14 0 2219.59 2096.93 136.55 o 11 14 0 688.84 686.36 133.04 o 12 14 0 1214.81 1057.01 150.04 o 1 15 0 2056.36 2051.23 135.46 o 2 15 0 15919.22 15596.74 351.69 o 3 15 0 226.54 243.55 64.98 o 4 15 0 2264.65 2012.74 149.77 o 5 15 0 2895.41 3148.64 133.41 o 6 15 0 11.38 -24.34 60.44 o 7 15 0 371.22 277.92 84.56 o 8 15 0 357.26 409.82 84.75 o 9 15 0 172.61 268.08 79.79 o 10 15 0 5515.29 4958.38 219.82 o 11 15 0 142.32 196.19 103.50 o 0 16 0 591.94 691.22 179.13 o 1 16 0 1308.33 1402.92 119.62 o 2 16 0 38.63 23.12 65.47 o 3 16 0 11853.22 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51.48 95.65 o 6 19 0 1637.67 1575.75 180.10 o 7 19 0 70.31 43.64 93.59 o 8 19 0 148.36 248.57 109.55 o 0 20 0 1156.96 1625.83 294.01 o 1 20 0 5862.05 6006.05 319.42 o 2 20 0 28.01 68.51 145.40 o 3 20 0 20.47 71.78 92.31 o 4 20 0 273.60 240.38 122.27 o 5 20 0 640.09 629.71 146.77 o 6 20 0 279.35 166.64 117.00 o 7 20 0 120.40 128.51 196.66 o 1 21 0 1228.97 878.33 173.84 o 2 21 0 10.01 51.92 120.46 o 3 21 0 2005.55 2133.76 181.24 o 4 21 0 386.68 452.37 132.31 o 5 21 0 297.73 237.55 198.60 o 0 22 0 973.77 689.27 270.65 o 1 22 0 83.99 110.42 143.64 o 2 22 0 20.34 -60.36 161.61 o -15 0 1 979.31 1341.50 176.13 o -13 0 1 2774.74 2987.33 203.71 o -11 0 1 7694.11 7271.82 206.39 o -9 0 1 3030.27 2905.66 131.46 o -7 0 1 3050.18 2995.63 75.24 o -5 0 1 32293.35 31156.74 423.58 o -3 0 1 5076.42 5312.24 93.23 o -1 0 1 84103.05 89726.41 1604.41 o 3 0 1 15580.07 16879.44 412.79 o 5 0 1 49342.70 49753.64 460.40 o 7 0 1 49708.11 47730.17 553.21 o 9 0 1 329.18 108.18 87.40 o 11 0 1 97.00 32.31 66.84 o 13 0 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605.37 120.70 o 15 1 1 2127.68 2250.26 185.43 o -16 2 1 5.53 -10.99 96.37 o -15 2 1 1257.21 1291.07 122.40 o -14 2 1 411.37 402.58 81.11 o -13 2 1 6537.72 6640.99 169.98 o -12 2 1 2832.96 2841.80 126.33 o -11 2 1 10842.32 11214.93 179.18 o -10 2 1 3308.24 3181.97 103.21 o -9 2 1 3066.80 3036.10 89.53 o -8 2 1 14997.32 14423.88 183.87 o -7 2 1 8313.05 8098.58 105.47 o -6 2 1 4635.43 4222.07 69.06 o -5 2 1 153.39 152.81 22.75 o -4 2 1 14876.60 14516.05 129.89 o -3 2 1 1910.95 2245.03 42.87 o -2 2 1 7164.55 7521.16 85.62 o -1 2 1 2.36 -6.98 23.61 o 0 2 1 4538.23 4642.10 66.47 o 1 2 1 1258.44 1326.41 38.09 o 2 2 1 2768.17 2912.32 49.06 o 3 2 1 3249.93 3218.47 65.86 o 4 2 1 4749.92 4963.03 77.05 o 5 2 1 12328.26 11201.34 132.80 o 6 2 1 440.91 377.48 32.36 o 7 2 1 1012.74 1140.18 49.34 o 8 2 1 5499.49 5273.52 118.21 o 9 2 1 3338.29 3283.41 96.10 o 10 2 1 5718.54 5545.47 125.33 o 11 2 1 809.04 814.57 70.54 o 12 2 1 593.87 593.36 79.25 o 13 2 1 4651.08 4931.45 164.51 o 14 2 1 2190.90 2279.12 152.34 o 15 2 1 1473.41 1591.34 169.75 o -16 3 1 776.39 866.95 170.87 o -15 3 1 240.45 195.22 79.70 o -14 3 1 3647.28 3327.46 147.51 o -13 3 1 36.89 1.66 62.15 o -12 3 1 1172.67 1137.32 87.22 o -11 3 1 8418.30 8695.06 172.94 o -10 3 1 7717.16 7590.21 181.09 o -9 3 1 608.65 613.46 52.79 o -8 3 1 1174.03 1181.00 60.54 o -7 3 1 438.80 481.07 36.26 o -6 3 1 23962.64 24232.73 197.48 o -5 3 1 297.67 259.31 22.69 o -4 3 1 11074.43 11656.36 113.35 o -3 3 1 20.63 41.90 16.39 o -2 3 1 21.70 0.27 19.11 o -1 3 1 114.22 189.95 16.06 o 0 3 1 791.01 876.86 27.50 o 1 3 1 2279.05 2324.31 77.85 o 2 3 1 569.52 570.57 38.76 o 3 3 1 10173.53 10099.22 114.80 o 4 3 1 18555.17 18072.74 178.84 o 5 3 1 1373.85 1108.73 56.05 o 6 3 1 2304.62 2297.66 66.53 o 7 3 1 6620.82 6780.41 110.17 o 8 3 1 6804.04 6942.39 132.09 o 9 3 1 200.86 96.98 46.40 o 10 3 1 2.95 21.60 43.59 o 11 3 1 7873.47 7637.19 219.92 o 12 3 1 2039.90 2011.06 130.15 o 13 3 1 2559.66 2503.55 134.77 o 14 3 1 1426.19 1507.93 133.25 o 15 3 1 279.19 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