#------------------------------------------------------------------------------ #$Date: 2021-03-06 12:50:06 +0200 (Sat, 06 Mar 2021) $ #$Revision: 262815 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560882.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1560882 _cell_angle_alpha 90.000 _cell_angle_beta 90.030 _cell_angle_gamma 90.000 _cell_length_a 8.7230 _cell_length_b 8.9210 _cell_length_c 12.9580 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6957 _cod_data_source_file 2gd360i2-3a.fcf _cod_data_source_block 2gd360i2-3a _shelx_title ' 2Gd360i2-3a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.35 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 77372.24 68353.23 131.12 o 4 0 0 71107.13 71748.72 5336.46 o 7 0 0 7014.79 9391.72 85.62 o 8 0 0 7857.16 7177.13 76.18 o 9 0 0 4224.60 2880.97 40.35 o 2 1 0 1381.62 1214.21 22.52 o 3 1 0 10427.95 9646.19 54.91 o 6 1 0 11756.54 11986.05 169.15 o 7 1 0 5824.04 5442.81 52.04 o 9 1 0 8.59 31.53 7.06 o 0 2 0 122.74 212.53 38.68 o 1 2 0 4054.82 4295.08 45.20 o 4 2 0 496.49 604.62 95.65 o 5 2 0 17697.98 19873.80 109.37 o 6 2 0 1262.74 1334.09 117.93 o 7 2 0 11844.42 11412.69 113.32 o 8 2 0 8014.48 8229.73 83.97 o 9 2 0 7596.96 8920.57 91.69 o 1 3 0 9668.90 9173.35 45.93 o 2 3 0 149.42 212.11 12.35 o 3 3 0 7519.46 7373.34 63.67 o 4 3 0 1182.45 1296.78 28.68 o 5 3 0 2175.58 1645.66 35.81 o 6 3 0 2333.62 2458.62 47.67 o 7 3 0 6895.95 7146.65 89.05 o 8 3 0 3347.68 2983.46 55.78 o 9 3 0 2745.74 2871.93 56.30 o 10 3 0 2019.45 2035.16 51.75 o 0 4 0 10.44 73.25 8.62 o 1 4 0 281.26 361.35 8.48 o 2 4 0 18.98 48.29 6.88 o 3 4 0 982.09 917.08 43.38 o 4 4 0 14798.93 15701.28 108.36 o 5 4 0 1071.19 1088.33 31.83 o 6 4 0 10802.71 12340.15 127.57 o 7 4 0 280.19 347.98 24.97 o 8 4 0 1349.80 1354.56 47.59 o 9 4 0 165.96 174.83 19.90 o 10 4 0 510.82 556.04 34.90 o 2 5 0 1142.03 1421.67 26.71 o 3 5 0 3915.20 3295.70 98.37 o 5 5 0 4412.77 4453.10 70.26 o 6 5 0 1427.68 1536.51 43.21 o 7 5 0 2249.44 2073.15 50.86 o 8 5 0 317.53 366.70 25.52 o 9 5 0 23.45 41.71 14.12 o 10 5 0 60.99 71.70 13.66 o 11 5 0 97.25 57.40 11.19 o 0 6 0 1808.36 1517.99 31.45 o 1 6 0 95.61 121.75 10.46 o 2 6 0 215.61 248.99 19.20 o 3 6 0 123.97 141.55 7.13 o 4 6 0 19983.79 19697.83 316.92 o 5 6 0 1862.34 2049.17 50.35 o 6 6 0 693.91 717.45 35.78 o 7 6 0 3726.94 3852.36 73.34 o 8 6 0 2453.08 2713.22 68.34 o 9 6 0 5096.73 4773.72 93.77 o 10 6 0 586.10 501.84 32.98 o 11 6 0 5255.58 5618.80 152.64 o 1 7 0 4837.93 4916.47 63.76 o 2 7 0 6550.28 5715.83 381.72 o 3 7 0 4801.20 4623.84 225.34 o 4 7 0 19326.05 21016.89 435.96 o 5 7 0 167.38 204.85 20.18 o 6 7 0 17632.37 16852.13 151.87 o 7 7 0 150.50 147.21 20.82 o 8 7 0 14862.02 15210.87 151.17 o 9 7 0 265.92 314.53 24.77 o 10 7 0 6944.65 6773.88 179.51 o 0 8 0 12347.45 12184.82 124.84 o 1 8 0 230.94 227.74 14.18 o 3 8 0 168.16 189.11 15.96 o 4 8 0 10131.25 10219.51 114.29 o 5 8 0 2644.02 2589.68 60.09 o 6 8 0 14089.24 13309.47 137.29 o 7 8 0 4840.87 5226.40 105.11 o 8 8 0 780.87 777.04 41.37 o 9 8 0 4710.97 5037.82 140.68 o 1 9 0 14330.46 15541.09 759.79 o 2 9 0 2652.21 2904.65 300.77 o 3 9 0 20530.34 20558.46 168.21 o 4 9 0 6694.72 5984.00 93.03 o 5 9 0 4584.13 4451.54 93.10 o 6 9 0 6520.37 7307.42 128.51 o 7 9 0 434.06 394.98 31.22 o 0 10 0 12861.26 15444.82 129.85 o 1 10 0 122.57 153.42 11.28 o 2 10 0 118.86 168.68 32.24 o 3 10 0 751.94 687.28 40.55 o 4 10 0 4588.21 5033.53 101.17 o 5 10 0 2197.32 2333.28 66.46 o 6 10 0 95.35 78.77 15.22 o 1 11 0 8382.68 8177.57 131.44 o 2 11 0 676.32 710.23 40.99 o 3 11 0 1514.66 1525.23 59.65 o 4 11 0 2311.36 2426.47 81.91 o 0 12 0 148.68 144.72 16.42 o 1 12 0 14.09 26.49 9.53 o 2 12 0 1987.25 1660.40 62.23 o -9 1 1 3540.38 4172.37 57.92 o -8 1 1 1282.71 1355.10 31.83 o -7 1 1 6816.10 7074.06 63.53 o -6 1 1 45.31 43.96 5.64 o -5 1 1 7948.83 7668.79 42.69 o -4 1 1 103.14 102.58 3.43 o -3 1 1 8814.08 9653.18 226.97 o -2 1 1 1987.20 2237.97 24.03 o -1 1 1 7.54 41.39 2.37 o 1 1 1 11.42 58.96 5.55 o 2 1 1 1851.16 1940.85 12.93 o 3 1 1 10170.05 11947.16 61.61 o 4 1 1 347.98 333.14 16.82 o 6 1 1 213.16 242.06 23.15 o 7 1 1 8654.98 9608.94 151.75 o 8 1 1 1596.65 1584.78 32.57 o 9 1 1 5494.53 6071.74 67.90 o -10 2 1 6138.89 4694.14 82.11 o -9 2 1 65.10 96.00 12.19 o -8 2 1 4883.86 5186.30 66.06 o -7 2 1 1140.33 879.84 116.63 o -5 2 1 11611.39 13070.76 158.61 o -4 2 1 2900.77 2439.65 14.18 o -2 2 1 2061.43 1769.43 13.75 o -1 2 1 35879.72 38117.75 120.47 o 0 2 1 51.13 69.55 3.63 o 1 2 1 38740.89 38855.53 585.53 o 2 2 1 1017.66 1018.31 40.28 o 3 2 1 2000.34 1531.34 18.84 o 4 2 1 2488.88 2489.99 35.76 o 6 2 1 4511.48 3908.71 29.30 o 7 2 1 5796.88 5496.71 258.10 o 8 2 1 3554.70 3538.99 54.64 o 9 2 1 16.30 19.34 7.15 o 10 2 1 3737.05 2791.15 60.67 o -10 3 1 107.14 110.23 14.49 o -9 3 1 12317.09 15879.78 131.85 o -8 3 1 172.24 185.95 19.08 o -7 3 1 14802.11 15917.71 150.57 o -6 3 1 15590.60 17016.93 153.10 o -5 3 1 15717.80 14934.82 104.21 o -4 3 1 4785.09 4508.58 52.54 o -2 3 1 36353.26 37555.90 87.93 o -1 3 1 908.45 979.26 39.10 o 1 3 1 283.12 291.09 13.26 o 4 3 1 7403.04 7441.18 67.47 o 5 3 1 15999.85 18529.53 115.79 o 6 3 1 13491.08 13613.38 130.76 o 7 3 1 12085.13 12547.84 128.07 o 8 3 1 741.81 773.87 32.01 o 9 3 1 10447.62 11527.67 113.84 o -10 4 1 9447.20 9577.71 145.85 o -9 4 1 79.81 91.69 15.04 o -8 4 1 11008.49 12141.44 115.89 o -7 4 1 2083.75 2146.71 47.97 o -6 4 1 15269.50 18760.67 170.28 o -5 4 1 11007.46 10972.00 114.41 o -4 4 1 9153.55 8991.32 94.74 o -3 4 1 28183.95 29083.21 78.56 o -2 4 1 2967.35 3168.39 43.15 o -1 4 1 47771.76 49473.80 1060.80 o 0 4 1 0.04 63.33 10.82 o 1 4 1 43013.92 43541.01 166.71 o 2 4 1 3358.98 3420.37 44.89 o 3 4 1 30224.65 34562.23 81.21 o 4 4 1 6563.97 6592.47 69.99 o 5 4 1 10664.16 11851.62 120.04 o 6 4 1 18087.94 16809.28 158.98 o 7 4 1 296.42 168.72 17.07 o 8 4 1 12294.99 13230.14 121.63 o 9 4 1 152.81 202.61 18.99 o 10 4 1 13600.34 13772.67 138.12 o -11 5 1 4978.51 4249.87 118.77 o -10 5 1 370.92 358.27 24.32 o -9 5 1 8102.51 9219.55 143.68 o -8 5 1 2057.48 2010.74 51.33 o -7 5 1 11659.37 13669.88 127.42 o -6 5 1 506.75 531.65 27.11 o -5 5 1 7618.11 7971.30 98.40 o -3 5 1 8854.33 8149.59 48.12 o -1 5 1 122.36 172.27 6.27 o 0 5 1 20258.34 18800.95 349.60 o 1 5 1 496.28 460.88 9.11 o 4 5 1 14199.84 14255.31 180.19 o 5 5 1 8688.89 9204.92 107.11 o 6 5 1 2645.98 2617.39 55.74 o 7 5 1 14877.70 15932.95 137.48 o 8 5 1 2471.26 2304.04 54.66 o 9 5 1 8392.90 9293.94 145.54 o 10 5 1 225.86 227.43 20.37 o 11 5 1 5415.58 4646.88 134.28 o -11 6 1 624.64 644.34 35.64 o -10 6 1 3958.84 4275.38 126.67 o -9 6 1 639.24 634.33 38.50 o -8 6 1 3790.78 3562.19 77.37 o -7 6 1 1283.15 1412.50 52.36 o -6 6 1 5628.89 6011.82 85.17 o -5 6 1 9132.59 8833.78 110.20 o -4 6 1 823.76 869.88 16.90 o -3 6 1 24499.98 26634.85 467.13 o -1 6 1 22508.98 23961.37 855.77 o 0 6 1 33.28 73.91 26.45 o 1 6 1 25753.46 29777.03 1083.78 o 2 6 1 553.81 556.93 23.98 o 4 6 1 1720.70 1652.32 19.35 o 5 6 1 9536.97 9968.79 120.50 o 6 6 1 2827.26 2839.28 60.39 o 7 6 1 2746.66 2887.35 62.72 o 8 6 1 2813.09 2845.81 70.48 o 9 6 1 1526.56 1633.44 52.56 o 10 6 1 1931.58 1735.78 64.35 o 11 6 1 265.79 285.25 24.86 o -10 7 1 25.28 19.71 11.28 o -9 7 1 2893.69 3224.93 99.52 o -8 7 1 103.43 127.00 18.98 o -7 7 1 4269.61 4475.20 91.25 o -6 7 1 1176.88 1172.74 47.73 o -5 7 1 5679.30 6231.90 88.19 o -4 7 1 131.05 131.99 9.61 o -3 7 1 2736.66 2731.04 56.07 o -2 7 1 7476.00 7224.79 394.18 o -1 7 1 465.77 477.47 30.51 o 0 7 1 356.85 404.59 68.66 o 1 7 1 543.80 515.86 27.68 o 2 7 1 5456.60 5655.77 471.35 o 3 7 1 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13055.92 9765.42 82.76 o -8 0 2 5371.55 5356.21 55.98 o -7 0 2 25974.15 29561.88 139.10 o -4 0 2 27287.75 33312.44 1887.98 o -2 0 2 85795.71 114425.45 2419.72 o 1 0 2 3845.30 3849.88 82.12 o 2 0 2 105025.07 123286.03 6061.56 o 3 0 2 20037.78 21521.76 408.44 o 5 0 2 30716.94 29144.86 106.58 o 7 0 2 18975.98 23398.65 173.57 o 8 0 2 4160.53 4197.82 49.30 o -8 1 2 13737.48 16139.75 285.46 o -7 1 2 11448.54 12511.11 115.01 o -6 1 2 7460.97 8215.15 70.77 o -4 1 2 7718.62 8795.21 46.15 o -3 1 2 18442.34 20311.78 265.72 o -2 1 2 225.62 276.09 8.20 o -1 1 2 33177.84 33412.26 89.52 o 1 1 2 30683.15 31230.65 81.59 o 2 1 2 112.45 162.39 7.14 o 3 1 2 15836.29 15318.15 54.85 o 4 1 2 9395.03 9881.31 95.73 o 5 1 2 10136.17 9324.82 66.65 o 6 1 2 9773.29 9200.68 90.56 o 9 1 2 555.72 341.37 19.11 o -9 2 2 3610.70 4017.35 61.55 o -8 2 2 2501.00 2605.68 48.52 o -7 2 2 5396.79 3982.52 37.91 o -6 2 2 1243.28 1124.60 28.26 o -4 2 2 23325.12 20621.47 62.55 o -1 2 2 4360.93 4291.27 28.01 o 0 2 2 144662.42 127463.16 7470.67 o 1 2 2 4256.47 4547.66 111.50 o 3 2 2 3262.84 3541.84 25.17 o 5 2 2 12871.81 14106.52 92.67 o 6 2 2 201.63 189.19 11.67 o 8 2 2 2355.00 2757.95 48.48 o 9 2 2 4041.70 4078.21 61.76 o 10 2 2 2876.91 2241.80 52.58 o -10 3 2 5099.78 5668.47 99.60 o -9 3 2 108.80 99.59 14.03 o -8 3 2 7100.67 7175.87 86.26 o -7 3 2 122.95 116.67 16.60 o -6 3 2 3478.04 3325.13 56.85 o -5 3 2 1926.75 1835.38 135.05 o -4 3 2 2087.37 1630.97 65.36 o -3 3 2 7026.55 7527.72 66.85 o -2 3 2 662.48 625.07 57.05 o -1 3 2 1246.31 1650.15 18.45 o 0 3 2 1.28 25.82 5.98 o 1 3 2 297.28 427.98 18.64 o 2 3 2 1333.52 1594.94 12.06 o 3 3 2 9306.86 9923.62 75.34 o 4 3 2 1124.46 1120.26 8.32 o 5 3 2 2919.11 3202.23 48.29 o 6 3 2 2607.35 2653.68 49.78 o 7 3 2 579.51 591.81 25.65 o 8 3 2 5541.25 4572.48 68.08 o 9 3 2 157.95 173.91 16.60 o 10 3 2 3770.51 3808.62 78.90 o -11 4 2 20.41 13.57 6.51 o -10 4 2 47.93 55.01 13.66 o -9 4 2 7.11 41.80 12.74 o -8 4 2 1661.68 1920.56 47.75 o -7 4 2 932.90 1044.81 40.24 o -6 4 2 261.68 250.69 20.75 o -5 4 2 482.59 531.64 22.80 o -4 4 2 5723.30 5842.90 66.43 o -3 4 2 2460.72 2513.79 42.11 o -2 4 2 2578.62 2420.56 49.27 o -1 4 2 613.82 742.54 46.82 o 0 4 2 327.41 422.98 27.97 o 1 4 2 208.51 286.07 11.66 o 2 4 2 3585.27 3924.67 44.41 o 3 4 2 1938.72 2115.91 102.68 o 4 4 2 6171.34 6282.94 68.71 o 5 4 2 231.30 249.95 18.82 o 6 4 2 867.42 882.84 31.96 o 7 4 2 424.16 485.55 27.19 o 8 4 2 2434.57 2406.49 53.75 o 9 4 2 55.34 79.12 14.67 o 10 4 2 247.01 283.23 24.86 o -11 5 2 444.57 412.87 27.91 o -10 5 2 1099.78 1286.81 51.64 o -9 5 2 1336.63 1597.30 49.67 o -8 5 2 3013.77 3360.66 65.65 o -7 5 2 2044.77 1942.34 49.97 o -6 5 2 3993.54 4226.90 73.32 o -5 5 2 169.63 143.31 17.34 o -3 5 2 2051.29 2310.40 42.83 o -2 5 2 2245.34 2612.20 55.50 o -1 5 2 759.82 558.53 41.47 o 0 5 2 20.46 52.03 13.84 o 1 5 2 1725.71 1320.78 17.71 o 2 5 2 2711.47 2829.51 75.44 o 3 5 2 3091.20 3219.67 107.23 o 4 5 2 6406.43 5987.57 117.27 o 5 5 2 25.72 30.07 11.55 o 6 5 2 3641.23 3730.38 67.50 o 7 5 2 629.62 576.06 33.46 o 8 5 2 1429.39 1517.21 53.22 o 9 5 2 393.62 420.39 31.40 o 10 5 2 598.84 705.39 36.93 o 11 5 2 98.37 69.69 13.85 o -11 6 2 3558.25 3371.34 105.62 o -10 6 2 273.53 235.99 23.67 o -9 6 2 3736.63 3904.14 86.39 o -8 6 2 1011.56 1068.58 50.90 o -7 6 2 3456.40 4063.86 73.98 o -6 6 2 9668.32 9770.10 109.12 o -5 6 2 606.75 700.73 30.89 o -4 6 2 219.39 190.45 13.12 o -3 6 2 224.30 215.47 8.48 o -2 6 2 9065.43 8235.25 445.41 o -1 6 2 12.86 36.17 7.25 o 1 6 2 5.31 33.26 10.77 o 2 6 2 9506.88 9689.46 69.01 o 3 6 2 44.59 52.81 8.26 o 4 6 2 107.89 142.04 19.75 o 5 6 2 617.72 674.20 30.62 o 6 6 2 11225.73 12000.16 121.92 o 7 6 2 2948.91 2921.04 63.89 o 8 6 2 215.71 243.21 25.14 o 9 6 2 3033.83 3126.84 76.14 o 10 6 2 532.55 561.71 32.97 o -10 7 2 2050.70 2209.89 77.01 o -9 7 2 36.16 34.74 13.11 o -8 7 2 6300.24 6021.13 112.63 o -7 7 2 791.85 761.95 42.21 o -6 7 2 8962.62 9243.41 112.22 o -5 7 2 6435.65 6561.18 91.77 o -4 7 2 8826.44 9237.96 61.97 o -3 7 2 21820.07 22866.41 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