#------------------------------------------------------------------------------ #$Date: 2021-03-06 12:25:25 +0200 (Sat, 06 Mar 2021) $ #$Revision: 262802 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560869.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_1560869 _cell_angle_alpha 90.000 _cell_angle_beta 90.496 _cell_angle_gamma 90.000 _cell_length_a 8.7460 _cell_length_b 8.9210 _cell_length_c 12.9380 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6985 _cod_data_source_file 2gd320d-1a.fcf _cod_data_source_block 2gd320d-1a _shelx_title ' 2Gd320d-1a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.51 _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 77080.83 86807.55 2659.55 o 3 0 0 5729.77 5208.10 158.08 o 4 0 0 71331.15 75068.88 175.72 o 5 0 0 11420.82 11918.96 66.79 o 6 0 0 17615.52 20209.63 104.11 o 7 0 0 6632.20 5998.56 56.67 o 8 0 0 6338.63 7128.79 100.82 o 9 0 0 4150.06 4223.98 70.20 o 10 0 0 4490.90 4506.38 74.47 o 2 1 0 1395.22 1491.89 54.35 o 3 1 0 9899.01 10093.12 364.98 o 4 1 0 11566.49 11225.31 67.59 o 5 1 0 14022.78 14068.60 87.43 o 7 1 0 5414.31 5652.59 201.16 o 8 1 0 18861.38 19519.43 427.98 o 9 1 0 4.54 17.34 12.33 o 10 1 0 11960.10 13126.00 113.39 o 1 2 0 4019.54 4291.31 404.96 o 2 2 0 39369.99 40321.78 96.11 o 3 2 0 9415.22 10619.70 223.90 o 4 2 0 570.35 654.93 42.41 o 6 2 0 1356.77 1439.66 77.61 o 7 2 0 11307.84 10405.91 92.84 o 8 2 0 7007.03 5816.57 79.39 o 9 2 0 6897.70 7130.80 109.13 o 10 2 0 2.63 16.58 6.46 o 11 2 0 4143.93 4106.65 87.27 o 1 3 0 9724.05 10473.18 56.05 o 2 3 0 177.65 247.35 16.70 o 3 3 0 7114.84 6419.56 392.08 o 4 3 0 1248.68 1210.07 75.13 o 5 3 0 1902.37 1878.44 254.74 o 6 3 0 2297.49 2116.27 36.08 o 7 3 0 5640.72 6346.30 86.50 o 8 3 0 3087.85 3047.75 292.21 o 9 3 0 2427.43 2459.89 55.33 o 10 3 0 2248.13 2236.25 80.88 o 11 3 0 52.75 47.60 20.14 o 0 4 0 5.35 81.61 32.09 o 1 4 0 273.70 319.21 19.16 o 2 4 0 6.85 42.85 10.64 o 3 4 0 932.33 866.49 46.57 o 4 4 0 14366.61 14370.99 84.98 o 5 4 0 1097.32 1008.65 69.26 o 7 4 0 358.50 377.03 43.82 o 8 4 0 1322.71 1247.46 33.46 o 9 4 0 90.65 144.97 49.97 o 10 4 0 530.85 496.86 43.36 o 11 4 0 147.21 98.35 47.83 o 1 5 0 30815.98 34406.16 535.59 o 2 5 0 1092.41 933.62 41.35 o 3 5 0 3691.10 3770.01 89.87 o 4 5 0 2949.73 2787.79 41.49 o 5 5 0 4425.80 4761.42 58.26 o 6 5 0 1518.51 1646.48 36.22 o 7 5 0 1788.62 1809.44 32.95 o 8 5 0 368.42 359.27 46.47 o 9 5 0 47.05 28.43 16.69 o 10 5 0 21.43 46.84 20.57 o 0 6 0 1914.56 2041.80 36.27 o 1 6 0 137.60 125.73 22.66 o 2 6 0 264.05 333.51 23.99 o 3 6 0 131.42 172.89 13.99 o 4 6 0 19330.88 16412.50 84.79 o 5 6 0 1941.62 1755.32 145.58 o 6 6 0 639.23 519.90 19.08 o 7 6 0 3694.88 3137.49 146.65 o 8 6 0 2157.53 2480.24 138.52 o 9 6 0 4620.12 4827.83 101.69 o 1 7 0 4966.26 4446.34 323.88 o 2 7 0 6387.76 5956.93 49.57 o 3 7 0 5040.59 5392.64 83.61 o 4 7 0 19878.72 23147.23 133.31 o 5 7 0 189.50 182.09 11.56 o 6 7 0 16485.34 14598.08 110.32 o 7 7 0 125.29 192.02 47.80 o 8 7 0 14150.80 13727.65 119.48 o 0 8 0 12482.49 12181.57 162.45 o 1 8 0 249.76 235.55 20.37 o 2 8 0 42440.02 43800.67 209.86 o 3 8 0 172.20 166.02 22.55 o 4 8 0 9813.67 10799.92 147.06 o 5 8 0 2616.55 2696.85 297.05 o 1 9 0 15846.95 18521.19 237.96 o 5 9 0 4670.87 5546.10 514.06 o 6 9 0 6829.48 6908.17 399.36 o 7 9 0 445.23 461.84 97.16 o 8 9 0 5276.18 3416.51 112.19 o 0 10 0 12506.17 14340.14 127.92 o 1 10 0 150.21 176.44 14.44 o 2 10 0 141.70 178.67 30.11 o 3 10 0 820.61 938.22 28.97 o 4 10 0 4609.40 4767.32 63.55 o 5 10 0 2369.70 2252.96 58.85 o 6 10 0 109.34 102.31 13.23 o 1 11 0 8477.48 8741.54 184.34 o 2 11 0 631.03 779.33 35.72 o 3 11 0 1630.50 1756.36 110.18 o 4 11 0 2267.08 2499.19 317.05 o 5 11 0 1277.23 1426.31 56.12 o 0 12 0 99.04 92.51 13.35 o 1 12 0 13.88 20.16 17.44 o 2 12 0 2138.69 2404.26 85.01 o 3 12 0 116.13 120.41 26.50 o -10 1 1 2674.84 2478.44 50.90 o -9 1 1 3103.86 2702.97 123.82 o -8 1 1 1631.17 1520.65 110.48 o -7 1 1 6503.66 6998.52 70.63 o -6 1 1 43.88 48.00 17.35 o -4 1 1 98.54 87.23 9.89 o -3 1 1 8631.92 9226.19 33.71 o -2 1 1 2065.86 2328.22 56.35 o -1 1 1 6.86 63.90 10.15 o 1 1 1 9.29 46.47 7.18 o 2 1 1 1849.76 2044.56 46.03 o 3 1 1 10331.52 11082.21 101.89 o 4 1 1 312.52 385.49 22.47 o 5 1 1 8547.23 8870.07 60.60 o 6 1 1 235.56 274.33 9.41 o 7 1 1 8690.52 8476.40 78.68 o 8 1 1 2101.38 2012.09 32.72 o 9 1 1 5286.41 4769.63 198.68 o 10 1 1 493.26 520.56 51.34 o -11 2 1 62.11 33.49 22.18 o -10 2 1 5760.15 5438.83 92.06 o -9 2 1 117.35 102.65 21.54 o -8 2 1 4855.02 5089.80 52.07 o -7 2 1 795.63 463.84 16.43 o -5 2 1 10960.93 10837.00 71.46 o -4 2 1 2917.02 3318.80 37.33 o -3 2 1 3476.48 3120.88 78.22 o -2 2 1 2164.49 2602.84 66.79 o 0 2 1 73.04 89.26 9.22 o 1 2 1 38793.04 38418.28 108.15 o 2 2 1 939.72 970.08 20.76 o 3 2 1 1837.77 1475.73 56.70 o 4 2 1 2352.58 2441.33 97.72 o 5 2 1 12558.98 12191.06 402.15 o 6 2 1 3992.69 3929.33 91.16 o 7 2 1 6093.87 6441.12 141.87 o 8 2 1 3211.59 3225.42 93.23 o 9 2 1 12.67 22.13 6.30 o 10 2 1 3115.14 2993.04 69.39 o 11 2 1 384.19 418.52 44.53 o -10 3 1 119.16 78.74 33.50 o -9 3 1 11903.89 12484.95 112.02 o -8 3 1 312.48 305.64 42.69 o -7 3 1 14874.47 12891.54 533.67 o -6 3 1 15115.62 15426.49 370.99 o -5 3 1 15609.39 15304.61 81.76 o -2 3 1 35772.89 35562.29 135.59 o -1 3 1 953.10 868.77 113.38 o 1 3 1 232.06 249.49 14.01 o 2 3 1 39492.90 38892.73 2362.12 o 4 3 1 7724.10 7627.21 62.86 o 6 3 1 12592.56 13003.29 71.55 o 7 3 1 11724.95 11646.57 291.39 o 8 3 1 860.17 899.99 33.17 o 9 3 1 9775.19 9492.79 136.29 o 10 3 1 12.25 13.89 6.89 o 11 3 1 3595.19 3246.72 76.19 o -10 4 1 7865.40 7104.96 323.57 o -9 4 1 75.48 101.45 28.75 o -8 4 1 10020.52 8835.84 129.73 o -7 4 1 2323.59 2337.11 51.47 o -6 4 1 14400.13 16197.87 100.09 o -4 4 1 9387.46 9411.25 74.07 o -3 4 1 27714.40 27606.72 1394.22 o 0 4 1 0.38 53.64 9.40 o 2 4 1 3501.66 4149.40 240.93 o 4 4 1 6471.98 6981.69 65.20 o 5 4 1 10264.64 11926.15 95.69 o 7 4 1 340.70 283.69 29.60 o 8 4 1 11371.57 12811.24 182.15 o 9 4 1 193.29 188.31 27.52 o 10 4 1 12127.53 13205.42 372.18 o 11 4 1 1712.83 1753.78 54.04 o -9 5 1 7320.51 6551.71 116.90 o -8 5 1 2049.49 1963.07 54.71 o -7 5 1 10744.27 11090.49 704.74 o -6 5 1 433.99 434.93 14.11 o -5 5 1 7331.56 8093.35 174.43 o -4 5 1 24369.46 21229.60 178.74 o -3 5 1 8968.81 8829.23 73.35 o -2 5 1 22900.96 25105.42 123.93 o -1 5 1 89.10 172.23 22.07 o 1 5 1 557.44 517.86 12.04 o 2 5 1 22466.42 23822.95 109.26 o 4 5 1 13254.58 14826.97 422.46 o 5 5 1 8854.20 9438.06 70.78 o 6 5 1 2853.67 2862.72 68.81 o 7 5 1 14729.82 15168.24 199.73 o 8 5 1 2103.08 1901.27 42.78 o 9 5 1 8140.31 7823.65 89.03 o 10 5 1 172.11 148.34 42.23 o 11 5 1 5171.02 4902.29 152.22 o -7 6 1 1184.42 1285.40 32.57 o -5 6 1 8697.39 7522.38 524.29 o -4 6 1 881.90 864.67 59.93 o -3 6 1 23838.21 24762.06 129.80 o -2 6 1 1562.05 1611.59 82.02 o -1 6 1 22547.28 23539.41 124.84 o 0 6 1 54.41 59.70 15.74 o 2 6 1 500.59 534.95 42.82 o 4 6 1 1881.34 1927.20 95.71 o 5 6 1 9269.36 10466.17 94.66 o 6 6 1 2557.26 2416.31 61.98 o 7 6 1 2922.30 2793.42 57.07 o 8 6 1 2628.76 2509.14 138.22 o 9 6 1 1431.27 1323.91 93.02 o 10 6 1 1529.99 1730.34 54.98 o -7 7 1 4386.74 5231.43 91.86 o -6 7 1 1298.64 1586.71 43.95 o -4 7 1 114.66 171.48 19.15 o -2 7 1 7895.49 7961.64 77.57 o -1 7 1 485.31 447.72 101.28 o 0 7 1 385.83 354.11 13.53 o 1 7 1 561.51 550.77 55.21 o 2 7 1 5294.43 4456.10 46.32 o 3 7 1 2404.14 2537.13 111.94 o 4 7 1 1035.44 938.84 51.98 o 5 7 1 4771.35 4658.14 276.81 o 6 7 1 127.10 135.95 10.75 o 7 7 1 4664.45 3933.85 70.15 o 8 7 1 333.37 298.70 44.09 o 9 7 1 4059.78 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927.91 36.68 o -4 10 1 883.42 995.13 29.93 o -3 10 1 3780.44 3714.85 54.97 o -2 10 1 310.46 352.40 17.82 o -1 10 1 2923.39 3099.33 188.20 o 0 10 1 79.67 50.80 14.02 o 2 10 1 1305.55 1212.94 165.22 o 3 10 1 3006.86 3111.67 48.00 o 4 10 1 893.28 1074.78 61.79 o 5 10 1 798.08 931.54 67.16 o 6 10 1 2922.82 2644.20 175.90 o 7 10 1 141.44 60.32 32.21 o -6 11 1 742.48 654.46 36.48 o -5 11 1 3026.58 2822.70 94.29 o -4 11 1 4880.68 4655.38 96.88 o -3 11 1 1748.58 2161.24 87.85 o -2 11 1 4523.96 5346.36 360.17 o -1 11 1 116.76 127.91 12.09 o 0 11 1 7486.03 8406.54 462.41 o 1 11 1 17.01 62.29 29.39 o 2 11 1 6515.08 7316.81 385.17 o 3 11 1 2218.25 2313.82 361.80 o 4 11 1 6480.52 6307.88 102.23 o 5 11 1 2105.35 2113.00 74.27 o -2 12 1 2094.28 1896.91 71.77 o -1 12 1 8702.52 10132.24 319.64 o 0 12 1 59.92 80.82 20.68 o 1 12 1 6253.37 6665.26 197.86 o 2 12 1 713.06 844.49 41.01 o 3 12 1 3481.28 3392.00 116.85 o 4 12 1 3037.11 3129.23 103.08 o -9 0 2 12496.79 13392.10 221.39 o -8 0 2 4914.71 4141.78 65.27 o -7 0 2 26620.16 24230.29 125.81 o -6 0 2 1151.37 942.16 21.35 o -5 0 2 36861.64 33729.50 139.32 o -3 0 2 23248.77 24029.92 72.46 o -2 0 2 83291.24 81515.05 176.53 o 4 0 2 26189.61 30074.71 637.24 o 6 0 2 5638.16 5740.86 121.65 o 8 0 2 3652.58 4008.78 67.97 o 9 0 2 9113.46 8070.04 118.70 o 10 0 2 137.21 143.70 13.79 o -9 1 2 754.72 722.73 29.92 o -8 1 2 11924.76 11017.20 978.32 o -7 1 2 10638.56 9936.24 63.72 o -6 1 2 6937.36 6771.67 272.36 o -5 1 2 10743.35 10521.01 377.46 o -3 1 2 18824.34 16675.03 747.91 o -2 1 2 258.63 256.92 13.94 o -1 1 2 33649.82 39401.87 99.85 o 1 1 2 30369.27 32414.93 2024.23 o 2 1 2 130.68 179.12 9.19 o 3 1 2 15028.92 16102.99 409.42 o 4 1 2 9696.26 9993.88 65.62 o 5 1 2 9501.13 9850.38 133.28 o 6 1 2 9704.19 9671.63 353.31 o 7 1 2 8444.34 8674.98 55.60 o 8 1 2 14584.62 15370.49 669.27 o 9 1 2 529.61 556.17 20.85 o 10 1 2 11288.72 11723.86 159.48 o 11 1 2 126.54 105.88 24.67 o -9 2 2 3763.73 3065.27 63.18 o -8 2 2 2093.20 2342.42 177.51 o -7 2 2 5180.34 4473.74 285.47 o -5 2 2 12005.19 11045.23 38.85 o -1 2 2 4350.75 5064.71 23.58 o 1 2 2 4083.89 3785.21 30.65 o 2 2 2 13137.68 13219.68 287.79 o 3 2 2 3079.18 3146.95 188.40 o 4 2 2 25782.76 27747.62 106.21 o 6 2 2 170.89 219.01 21.21 o 7 2 2 6475.27 6605.92 221.44 o 8 2 2 2058.77 2112.64 27.54 o 9 2 2 4014.78 4458.15 93.22 o 10 2 2 3014.91 2873.39 60.97 o 11 2 2 1640.35 1687.46 47.75 o -7 3 2 154.88 98.69 25.21 o -6 3 2 3626.27 3691.84 52.02 o -5 3 2 1692.42 1366.35 22.41 o -4 3 2 2116.54 1842.67 72.98 o -1 3 2 1449.48 1888.63 54.37 o 0 3 2 2.74 25.71 10.18 o 1 3 2 233.53 391.07 16.72 o 2 3 2 1432.95 1535.67 75.60 o 3 3 2 9350.58 9396.29 275.80 o 4 3 2 1015.79 977.70 36.36 o 5 3 2 2894.71 2642.48 28.13 o 6 3 2 2577.42 2454.55 32.03 o 7 3 2 733.75 755.00 31.39 o 8 3 2 4928.00 5252.70 203.26 o 9 3 2 198.27 212.47 16.69 o 10 3 2 2952.67 3184.11 72.70 o 11 3 2 24.65 23.47 10.77 o -5 4 2 523.59 576.87 15.23 o -2 4 2 2555.83 2497.68 176.92 o -1 4 2 653.92 885.37 37.13 o 0 4 2 291.46 359.07 44.30 o 1 4 2 151.64 246.31 21.51 o 2 4 2 3922.91 4431.28 393.24 o 3 4 2 1969.59 2310.27 50.37 o 4 4 2 5733.89 6087.39 63.09 o 5 4 2 216.97 266.78 9.90 o 6 4 2 945.45 1054.20 26.64 o 7 4 2 320.69 401.54 31.05 o 8 4 2 2230.02 2305.51 41.02 o 9 4 2 57.28 78.80 16.75 o 10 4 2 327.10 283.17 74.70 o 11 4 2 105.85 98.98 42.33 o -5 5 2 228.27 257.00 42.38 o -3 5 2 2028.33 1786.45 18.53 o -2 5 2 2191.31 2475.70 19.55 o -1 5 2 603.35 463.46 52.75 o 0 5 2 42.70 75.10 10.90 o 1 5 2 1931.01 1552.41 177.36 o 2 5 2 2600.51 1995.98 30.44 o 3 5 2 3265.87 3030.00 488.38 o 4 5 2 6385.41 5222.60 59.86 o 5 5 2 29.51 67.31 15.64 o 6 5 2 3277.54 2807.64 119.27 o 7 5 2 426.45 451.75 16.15 o 8 5 2 1216.96 1423.32 154.49 o 9 5 2 320.66 315.07 50.71 o 10 5 2 448.44 442.95 65.29 o 11 5 2 93.97 70.00 33.71 o -6 6 2 8477.22 7236.25 189.69 o -5 6 2 629.97 611.62 17.17 o -4 6 2 228.46 204.65 17.16 o -3 6 2 314.50 329.39 32.01 o -1 6 2 15.46 37.66 12.99 o 0 6 2 7012.07 7901.77 72.76 o 1 6 2 5.99 23.28 9.67 o 2 6 2 9530.44 7578.50 61.34 o 3 6 2 52.75 86.41 11.54 o 4 6 2 101.07 118.25 29.43 o 5 6 2 599.05 595.97 31.58 o 6 6 2 10856.65 11263.71 365.17 o 7 6 2 2498.20 2639.98 168.91 o 8 6 2 144.65 127.71 28.70 o 9 6 2 2638.68 2794.18 206.99 o 10 6 2 563.42 575.06 46.17 o -6 7 2 8958.45 11562.69 108.89 o -5 7 2 6748.06 6737.56 116.00 o -3 7 2 21885.71 20199.62 133.39 o -2 7 2 4626.97 5343.46 84.71 o 0 7 2 121.98 145.58 17.89 o 2 7 2 3523.30 3689.16 259.51 o 3 7 2 19189.51 19906.64 1389.62 o 4 7 2 9852.27 9862.85 718.91 o 5 7 2 4933.43 4369.80 264.22 o 6 7 2 10093.25 9376.08 169.39 o 7 7 2 476.79 450.37 30.42 o 8 7 2 9614.74 10129.47 359.69 o 9 7 2 204.26 201.69 47.73 o -6 8 2 626.09 665.32 24.78 o -5 8 2 6622.66 6658.29 347.57 o -4 8 2 12530.79 14178.47 785.23 o -3 8 2 1294.11 1421.51 29.17 o -2 8 2 2923.54 2870.03 60.00 o -1 8 2 1466.15 1338.28 96.89 o 0 8 2 16437.16 16940.68 842.73 o 1 8 2 1083.70 1092.58 167.29 o 2 8 2 4039.43 4008.77 299.64 o 3 8 2 1425.04 1443.94 68.66 o 4 8 2 17157.69 16338.79 204.74 o 5 8 2 4829.10 4392.07 421.98 o 6 8 2 718.72 902.11 133.98 o 7 8 2 6058.39 6099.95 374.78 o -8 9 2 7917.93 6969.34 202.42 o -7 9 2 945.99 926.81 70.37 o -6 9 2 7395.56 9177.23 240.11 o -5 9 2 1250.30 1344.70 128.99 o -3 9 2 5699.74 5625.14 69.08 o -2 9 2 2082.95 2454.16 42.17 o -1 9 2 18026.37 19127.82 255.57 o 0 9 2 207.40 264.12 15.62 o 1 9 2 16803.82 16438.16 107.89 o 3 9 2 5866.30 5548.51 188.21 o 4 9 2 6885.48 6638.68 109.87 o 7 9 2 848.02 884.16 49.46 o 8 9 2 6507.74 7032.15 206.23 o -7 10 2 2907.28 2471.24 84.57 o -6 10 2 6861.66 6409.74 238.21 o -5 10 2 1275.99 1219.17 72.57 o -4 10 2 6544.79 6370.39 111.97 o -3 10 2 341.09 365.78 21.55 o -1 10 2 42.91 62.75 9.93 o 0 10 2 3999.09 3818.76 320.90 o 1 10 2 5.81 13.52 4.27 o 2 10 2 12032.58 15070.51 292.73 o 3 10 2 262.66 342.50 17.30 o 5 10 2 1290.69 1371.67 37.26 o 6 10 2 5940.39 6805.52 131.59 o -6 11 2 2619.02 2780.43 98.38 o -5 11 2 381.97 436.38 33.20 o -4 11 2 2111.33 2234.01 197.26 o -3 11 2 2706.69 2735.48 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