#------------------------------------------------------------------------------ #$Date: 2021-03-06 12:38:05 +0200 (Sat, 06 Mar 2021) $ #$Revision: 262808 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560875.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_1560875 _cell_angle_alpha 90.000 _cell_angle_beta 90.320 _cell_angle_gamma 90.000 _cell_length_a 8.7200 _cell_length_b 8.9300 _cell_length_c 12.9400 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6944 _cod_data_source_file 2gd340i-4a.fcf _cod_data_source_block 2gd340i-4a _shelx_title ' 2Gd340i-4a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.09 _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 77780.38 84781.65 1146.97 o 3 0 0 5794.59 6032.06 39.35 o 5 0 0 11699.88 13661.00 164.44 o 6 0 0 18438.87 20263.33 157.98 o 7 0 0 6863.82 6857.45 55.35 o 9 0 0 4091.58 4205.95 64.29 o 10 0 0 4174.09 4694.99 104.03 o 11 0 0 1630.23 1582.63 49.32 o 12 0 0 43.69 36.92 17.26 o 2 1 0 1360.18 1399.46 24.45 o 3 1 0 10250.92 10745.02 84.07 o 4 1 0 11557.39 12891.60 229.85 o 6 1 0 11828.82 12269.57 94.06 o 8 1 0 19619.02 20903.95 322.24 o 9 1 0 7.67 19.55 5.03 o 10 1 0 13532.54 13815.65 150.29 o 11 1 0 49.01 59.38 13.41 o 12 1 0 8077.63 6765.97 250.14 o 0 2 0 129.08 252.37 6.69 o 1 2 0 4112.77 2997.13 17.84 o 3 2 0 9448.03 9064.82 59.04 o 4 2 0 519.27 723.22 56.04 o 6 2 0 1239.41 1386.48 24.85 o 7 2 0 11647.04 13403.15 467.57 o 8 2 0 7500.10 7991.89 93.76 o 10 2 0 1.48 15.12 7.13 o 11 2 0 4432.01 4849.90 70.68 o 12 2 0 4501.62 4622.73 128.41 o 2 3 0 171.24 229.90 7.94 o 4 3 0 1221.86 1260.94 110.55 o 5 3 0 2093.47 2095.40 48.57 o 6 3 0 2390.69 2274.51 155.29 o 7 3 0 6542.92 6553.39 87.09 o 8 3 0 3409.98 3331.20 56.92 o 9 3 0 2771.37 2623.58 116.95 o 10 3 0 2244.36 2453.55 178.53 o 11 3 0 50.73 62.65 22.13 o 1 4 0 275.98 323.00 9.62 o 3 4 0 959.91 928.61 19.05 o 5 4 0 1054.91 1105.92 74.01 o 7 4 0 365.66 374.67 14.45 o 8 4 0 1255.75 1250.10 55.47 o 9 4 0 147.32 249.59 46.05 o 10 4 0 528.67 502.69 102.96 o 11 4 0 171.80 147.27 64.10 o 1 5 0 31997.69 34578.36 109.84 o 2 5 0 1146.37 1089.82 17.87 o 3 5 0 4008.94 3417.73 240.86 o 4 5 0 3061.23 3171.63 120.58 o 5 5 0 4435.69 4538.35 145.53 o 6 5 0 1462.04 1589.31 40.43 o 7 5 0 2152.75 2281.59 64.32 o 8 5 0 340.41 334.65 22.87 o 9 5 0 26.62 41.26 8.21 o 10 5 0 39.65 48.77 23.11 o 0 6 0 1850.67 1467.95 34.10 o 1 6 0 142.55 167.71 10.84 o 2 6 0 238.69 250.68 12.85 o 3 6 0 129.82 157.32 25.87 o 5 6 0 1873.84 1932.52 68.99 o 6 6 0 624.59 660.09 26.78 o 7 6 0 3990.33 3741.19 162.92 o 8 6 0 2427.19 2701.85 179.11 o 9 6 0 5123.36 5056.29 416.73 o 10 6 0 555.07 591.13 104.53 o 1 7 0 4861.67 4337.70 59.32 o 2 7 0 6508.20 6787.13 55.71 o 3 7 0 4873.66 5323.26 134.31 o 5 7 0 216.67 311.49 23.54 o 7 7 0 179.48 175.17 15.67 o 9 7 0 296.87 359.04 71.64 o 0 8 0 12888.52 12307.33 122.67 o 1 8 0 216.28 238.78 14.98 o 3 8 0 170.53 204.32 12.04 o 4 8 0 10417.91 13903.42 106.28 o 6 8 0 14447.09 15196.66 596.08 o 8 8 0 849.75 851.65 39.91 o 9 8 0 4899.70 5423.40 93.56 o 1 9 0 15197.05 13795.80 256.39 o 2 9 0 2798.78 3331.94 136.80 o 3 9 0 21412.34 20062.52 769.67 o 4 9 0 6771.20 7496.59 585.97 o 5 9 0 4851.70 4784.55 99.14 o 6 9 0 6835.23 6883.33 533.36 o 7 9 0 410.61 375.74 57.05 o 8 9 0 5586.91 5870.96 99.32 o 0 10 0 13016.39 7667.27 134.68 o 1 10 0 131.88 161.74 29.20 o 2 10 0 108.64 219.96 63.00 o 3 10 0 772.28 899.41 151.26 o 4 10 0 4737.55 4333.92 87.16 o 5 10 0 2397.66 2488.18 63.50 o 6 10 0 92.05 112.94 19.14 o 1 11 0 8892.79 8650.50 134.04 o 2 11 0 726.82 712.48 22.39 o 3 11 0 1621.84 1751.24 62.32 o 4 11 0 2481.62 2403.02 64.94 o 0 12 0 128.44 144.92 18.69 o 1 12 0 13.62 25.77 13.39 o 2 12 0 2345.41 2241.62 54.85 o -12 1 1 116.28 37.52 30.99 o -11 1 1 1733.26 1374.45 135.56 o -10 1 1 2755.92 2541.21 112.57 o -9 1 1 3360.33 3489.88 48.65 o -8 1 1 1472.03 1319.64 48.61 o -7 1 1 6573.21 6868.96 84.55 o -6 1 1 38.76 52.94 6.30 o -4 1 1 93.02 86.51 8.00 o -3 1 1 8646.33 8624.91 41.08 o -2 1 1 2027.87 1892.46 13.41 o 1 1 1 6.56 58.35 6.78 o 2 1 1 1786.17 1860.54 15.34 o 3 1 1 10176.43 12027.81 222.04 o 4 1 1 333.22 346.35 22.80 o 5 1 1 8699.14 9720.90 42.05 o 6 1 1 233.17 329.27 26.00 o 7 1 1 8773.91 11258.82 251.70 o 8 1 1 1962.71 1807.28 22.86 o 9 1 1 5413.90 5928.00 144.18 o 10 1 1 523.46 491.04 26.94 o 11 1 1 4339.68 4982.94 247.98 o 12 1 1 174.20 109.43 32.46 o -12 2 1 2275.49 2059.63 57.78 o -11 2 1 49.78 57.25 26.64 o -10 2 1 6135.93 6222.38 253.65 o -9 2 1 80.01 74.19 19.06 o -8 2 1 5163.18 5248.60 96.57 o -7 2 1 879.91 800.37 16.35 o -6 2 1 6273.61 5834.34 78.03 o -4 2 1 3080.92 2338.30 15.25 o -3 2 1 3581.47 2860.06 41.61 o 0 2 1 61.70 97.54 6.53 o 2 2 1 992.56 1033.40 10.85 o 3 2 1 1911.00 1283.93 69.25 o 4 2 1 2586.42 2536.08 22.48 o 5 2 1 12618.23 12614.50 86.28 o 6 2 1 4229.45 4271.98 62.11 o 7 2 1 6276.05 5905.58 68.33 o 8 2 1 3508.14 3398.06 118.02 o 9 2 1 12.17 22.95 9.65 o 10 2 1 3707.16 3833.53 58.17 o 11 2 1 432.44 495.08 31.93 o 12 2 1 1197.40 1068.89 67.61 o -11 3 1 5386.74 5071.53 93.74 o -10 3 1 98.21 107.32 24.31 o -9 3 1 12350.87 12014.73 360.97 o -8 3 1 256.78 225.00 18.81 o -6 3 1 15544.10 17102.40 127.32 o -5 3 1 15459.90 15119.48 181.03 o -4 3 1 4416.29 3759.59 46.20 o -1 3 1 969.72 919.61 19.32 o 1 3 1 231.44 275.10 14.28 o 3 3 1 12466.84 11810.08 74.01 o 5 3 1 16049.64 17622.69 234.01 o 6 3 1 12713.42 13124.57 108.83 o 7 3 1 11584.48 12500.80 81.63 o 8 3 1 911.15 794.73 60.06 o 9 3 1 10245.18 10437.25 171.51 o 10 3 1 8.96 23.73 20.41 o 11 3 1 3926.03 3900.23 98.42 o -11 4 1 2202.26 2135.78 59.89 o -10 4 1 8849.18 8429.76 132.56 o -9 4 1 89.81 88.55 17.22 o -8 4 1 10937.20 12695.46 467.14 o -7 4 1 2460.96 2646.28 73.21 o -6 4 1 14850.10 15322.03 255.34 o -5 4 1 10972.15 10168.63 77.23 o -4 4 1 9461.90 7956.53 37.37 o -2 4 1 2989.41 3054.48 39.85 o 3 4 1 30815.39 29186.87 106.03 o 4 4 1 6416.31 4367.25 57.30 o 5 4 1 10793.02 11241.38 126.22 o 6 4 1 18209.48 20570.98 471.55 o 7 4 1 262.15 179.34 25.31 o 8 4 1 12265.46 11834.50 100.17 o 9 4 1 168.04 181.91 42.23 o 10 4 1 13209.90 14613.32 197.05 o 11 4 1 1791.04 1786.64 64.50 o -10 5 1 396.88 412.76 85.86 o -9 5 1 7666.19 6792.53 119.04 o -8 5 1 2026.16 2157.21 254.45 o -7 5 1 11185.94 11091.97 119.74 o -6 5 1 402.84 304.26 47.43 o -5 5 1 7569.84 6888.86 54.89 o -4 5 1 24356.24 24882.41 156.59 o -3 5 1 8860.17 8650.19 89.30 o -1 5 1 95.90 105.19 8.08 o 1 5 1 564.20 586.30 32.05 o 3 5 1 8723.61 12534.54 347.16 o 4 5 1 13402.01 13923.18 125.41 o 6 5 1 2965.01 2871.37 80.71 o 7 5 1 15601.33 14919.49 124.02 o 8 5 1 2295.40 2128.54 142.12 o 9 5 1 8612.48 9456.54 915.02 o 10 5 1 192.55 194.05 79.20 o -10 6 1 4168.40 3903.49 80.39 o -9 6 1 554.54 599.02 65.80 o -8 6 1 4006.02 3508.76 468.68 o -7 6 1 1298.20 1084.51 159.55 o -5 6 1 9086.18 9478.92 79.93 o -4 6 1 845.82 741.56 50.79 o -3 6 1 24285.21 26498.61 208.35 o -2 6 1 1426.14 1720.62 50.26 o 0 6 1 32.76 48.76 8.48 o 2 6 1 484.57 614.55 25.72 o 4 6 1 1830.63 1860.83 138.06 o 5 6 1 9649.03 10249.47 109.78 o 6 6 1 2669.08 2707.94 177.34 o 7 6 1 2978.32 3170.72 233.76 o 8 6 1 2852.89 2762.46 55.31 o 9 6 1 1552.17 1706.83 217.15 o 10 6 1 1666.40 1481.82 84.15 o -10 7 1 35.21 31.74 12.68 o -9 7 1 2881.36 2538.71 61.24 o -8 7 1 86.05 92.97 18.24 o -7 7 1 4421.24 5189.35 503.47 o -6 7 1 1334.50 1290.38 116.03 o -5 7 1 5892.53 5987.49 40.12 o -4 7 1 106.71 105.04 10.00 o -3 7 1 2920.19 3090.03 55.17 o -2 7 1 8101.88 7852.13 65.02 o -1 7 1 486.45 425.39 23.91 o 0 7 1 393.16 368.15 21.87 o 1 7 1 553.20 584.90 24.52 o 3 7 1 2398.53 2279.50 38.59 o 4 7 1 1035.94 1005.11 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429.53 18.31 o 3 9 1 36.91 52.16 15.87 o 4 9 1 17.65 33.61 13.43 o 5 9 1 556.54 504.86 20.28 o 6 9 1 61.03 37.03 12.27 o 7 9 1 1129.20 918.13 242.69 o 8 9 1 51.48 58.14 12.78 o -6 10 1 1365.36 1494.22 49.88 o -5 10 1 882.24 915.82 37.92 o -4 10 1 912.69 971.90 38.15 o -3 10 1 3811.67 4105.46 432.97 o -2 10 1 262.22 304.82 15.64 o -1 10 1 2846.79 3133.43 183.32 o 0 10 1 63.78 66.48 12.01 o 1 10 1 4057.70 3934.63 176.66 o 2 10 1 1302.96 1246.72 177.43 o 3 10 1 3003.91 2538.81 58.43 o 4 10 1 885.31 763.47 34.23 o 5 10 1 789.96 789.50 35.20 o 6 10 1 2927.52 2881.08 71.99 o -4 11 1 5420.86 5690.17 106.03 o -3 11 1 1825.73 1795.45 199.32 o -1 11 1 113.97 102.14 11.05 o 0 11 1 8005.31 6165.40 228.88 o 1 11 1 18.51 18.83 6.43 o 2 11 1 6622.20 6432.97 319.30 o 3 11 1 2285.30 1946.18 105.37 o 4 11 1 7054.38 6970.89 121.19 o -2 12 1 2132.98 1916.18 51.72 o -1 12 1 9151.45 8477.39 149.10 o 0 12 1 60.00 56.64 9.63 o 1 12 1 6767.83 5890.30 125.71 o 2 12 1 675.35 619.82 29.77 o -12 0 2 3957.85 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6 1 2 10076.14 10249.71 100.89 o 7 1 2 9188.06 9672.71 293.67 o 8 1 2 15558.60 17374.79 139.41 o 9 1 2 618.28 592.91 20.23 o 10 1 2 12288.56 13153.48 500.70 o 11 1 2 164.63 176.39 21.66 o 12 1 2 7836.90 7666.57 387.31 o -12 2 2 45.18 29.64 16.58 o -11 2 2 714.08 702.81 45.72 o -10 2 2 617.72 618.96 43.92 o -9 2 2 3553.01 3344.19 52.06 o -8 2 2 2321.72 2378.62 88.69 o -7 2 2 5393.26 5379.04 71.05 o -6 2 2 1427.66 1320.55 60.38 o -5 2 2 12271.13 11772.84 81.37 o -4 2 2 22903.14 23336.76 71.82 o -3 2 2 4614.85 4044.54 37.77 o -1 2 2 4386.15 4602.17 30.80 o 1 2 2 4194.99 5118.29 30.66 o 2 2 2 13009.01 14847.48 67.21 o 3 2 2 3268.66 3406.74 38.14 o 4 2 2 25905.65 24767.76 76.33 o 5 2 2 12818.95 12842.50 187.98 o 6 2 2 150.97 177.16 11.02 o 7 2 2 6730.46 7074.28 170.99 o 8 2 2 2188.35 2259.78 36.16 o 9 2 2 4014.29 4202.25 254.01 o 10 2 2 3036.49 3456.78 236.57 o 11 2 2 1779.31 1919.57 39.49 o -11 3 2 158.42 148.62 45.11 o -10 3 2 5102.61 5017.24 91.01 o -9 3 2 118.72 110.75 9.51 o -8 3 2 7122.70 7051.44 175.75 o -7 3 2 116.70 109.08 8.54 o -6 3 2 3638.81 4027.23 162.19 o -5 3 2 1918.64 1873.54 24.90 o -4 3 2 2100.32 1499.78 17.33 o -3 3 2 6706.79 6516.85 55.73 o -2 3 2 617.68 595.75 40.56 o -1 3 2 1417.81 1554.32 20.60 o 0 3 2 0.93 34.08 4.55 o 1 3 2 240.59 305.83 5.89 o 2 3 2 1451.38 1566.73 23.24 o 4 3 2 974.72 929.38 24.68 o 6 3 2 2661.03 2481.39 39.74 o 7 3 2 688.46 686.09 36.86 o 8 3 2 5439.64 5830.34 144.51 o 9 3 2 176.67 169.27 22.60 o 10 3 2 3529.94 3173.01 459.63 o 11 3 2 25.48 26.87 12.72 o -11 4 2 34.27 31.29 22.36 o -10 4 2 72.11 52.53 15.16 o -9 4 2 19.61 43.65 13.24 o -8 4 2 1454.91 1553.45 39.55 o -7 4 2 922.52 1051.59 26.18 o -6 4 2 165.43 180.16 29.30 o -5 4 2 608.79 522.24 53.54 o -4 4 2 5651.85 5554.25 246.27 o -3 4 2 2678.23 2709.82 38.60 o -2 4 2 2690.13 2518.48 238.63 o 0 4 2 339.86 384.45 31.63 o 1 4 2 165.33 206.81 21.44 o 3 4 2 1935.94 1845.70 142.04 o 4 4 2 5907.44 6551.53 50.67 o 5 4 2 217.82 209.84 18.78 o 6 4 2 960.23 973.60 16.71 o 7 4 2 338.85 400.99 37.20 o 8 4 2 2447.55 2698.39 128.11 o 9 4 2 71.94 86.33 12.88 o 10 4 2 286.62 288.05 55.57 o 11 4 2 150.91 134.58 60.12 o -10 5 2 1043.80 757.29 27.92 o -9 5 2 1462.82 1798.08 75.99 o -8 5 2 3087.65 2665.26 334.26 o -7 5 2 2172.75 1788.09 357.55 o -5 5 2 176.26 178.26 46.82 o -4 5 2 8333.67 7049.37 195.14 o -3 5 2 2074.65 1838.97 216.71 o -2 5 2 2198.21 2204.24 27.24 o -1 5 2 649.82 553.33 18.68 o 0 5 2 37.92 47.39 4.06 o 1 5 2 1895.25 1312.04 21.25 o 5 5 2 24.99 50.35 13.21 o 6 5 2 3551.11 3630.56 89.36 o 7 5 2 521.16 474.44 23.12 o 8 5 2 1322.87 1358.94 98.36 o 9 5 2 340.56 354.24 20.64 o 10 5 2 564.95 616.95 38.78 o -10 6 2 234.32 184.26 17.49 o -9 6 2 3966.68 3999.55 391.09 o -8 6 2 1132.69 1243.37 92.60 o -7 6 2 3529.91 3257.62 334.00 o -6 6 2 9254.18 10656.19 436.36 o -5 6 2 725.74 635.62 159.50 o -4 6 2 230.46 245.10 14.84 o -3 6 2 259.97 242.25 19.31 o -2 6 2 8890.01 9247.29 65.77 o -1 6 2 15.86 25.89 7.84 o 0 6 2 6859.12 6954.69 331.34 o 1 6 2 10.19 29.14 4.56 o 2 6 2 9589.11 9958.41 169.52 o 3 6 2 41.32 61.29 23.79 o 4 6 2 102.24 97.48 60.76 o 5 6 2 615.66 581.35 54.98 o 6 6 2 11330.08 12137.49 113.17 o 7 6 2 2787.87 2885.37 170.31 o 8 6 2 174.84 150.09 15.21 o 9 6 2 2956.23 1941.05 53.40 o 10 6 2 579.38 622.13 35.10 o -10 7 2 1997.18 1958.47 52.53 o -9 7 2 36.69 38.47 7.92 o -7 7 2 787.18 736.40 63.68 o -5 7 2 6599.54 7123.28 88.41 o -4 7 2 8611.09 9649.74 101.28 o -3 7 2 22210.02 22082.76 188.93 o -2 7 2 4698.97 3837.79 115.46 o -1 7 2 24460.44 26016.53 683.46 o 0 7 2 106.61 146.14 12.99 o 1 7 2 23527.64 27510.37 208.45 o 4 7 2 10042.48 12278.75 89.11 o 5 7 2 5093.54 5050.37 53.78 o 7 7 2 513.86 487.19 25.08 o 8 7 2 9984.42 11379.19 168.20 o 9 7 2 196.35 204.28 21.58 o -9 8 2 11321.49 13203.75 161.29 o -8 8 2 901.72 932.46 37.17 o -7 8 2 8675.18 8775.85 134.01 o -6 8 2 709.34 813.96 35.57 o -5 8 2 6696.51 6594.46 198.46 o -4 8 2 13242.98 13996.16 132.10 o -3 8 2 1302.59 1282.03 40.72 o -2 8 2 3085.80 2954.73 55.38 o -1 8 2 1363.22 1549.48 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