#------------------------------------------------------------------------------ #$Date: 2021-03-06 12:41:02 +0200 (Sat, 06 Mar 2021) $ #$Revision: 262810 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560877.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_1560877 _cell_angle_alpha 90.000 _cell_angle_beta 90.054 _cell_angle_gamma 90.000 _cell_length_a 8.7270 _cell_length_b 8.9220 _cell_length_c 12.9690 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6980 _cod_data_source_file 2gd350d-3b.fcf _cod_data_source_block 2gd350d-3b _shelx_title ' 2Gd350d-3b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.53 _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 3 0 0 5693.31 5720.63 328.73 o 7 0 0 7050.77 8929.02 68.14 o 8 0 0 7512.35 8930.00 72.74 o 9 0 0 4172.77 3357.14 44.17 o 1 1 0 10100.17 11255.26 319.11 o 3 1 0 10157.93 9605.77 802.97 o 4 1 0 11758.57 11896.41 1025.69 o 5 1 0 14047.71 15513.32 106.35 o 7 1 0 5605.82 4964.13 54.10 o 8 1 0 19679.05 22673.64 90.68 o 9 1 0 4.62 33.21 7.95 o 0 2 0 121.19 224.98 45.48 o 1 2 0 4118.46 4022.57 27.76 o 2 2 0 39113.45 40319.21 714.11 o 3 2 0 9338.24 9216.87 418.74 o 4 2 0 543.58 787.91 21.02 o 6 2 0 1378.87 1517.22 131.57 o 7 2 0 11556.93 10842.48 52.51 o 8 2 0 7654.75 7828.36 79.15 o 9 2 0 7335.27 7269.48 79.00 o 10 2 0 7.63 18.34 7.88 o 1 3 0 9732.52 9696.16 71.13 o 2 3 0 157.43 311.67 26.21 o 3 3 0 7432.74 6877.54 66.01 o 4 3 0 1155.27 1273.02 28.10 o 5 3 0 2110.13 1932.97 37.08 o 6 3 0 2282.78 2154.01 41.38 o 7 3 0 6606.26 8169.06 84.28 o 8 3 0 3421.92 3302.03 55.21 o 9 3 0 2644.35 2444.42 49.79 o 10 3 0 2156.34 2368.94 49.13 o 0 4 0 5.06 138.15 26.73 o 1 4 0 288.16 338.19 26.03 o 2 4 0 11.28 86.26 11.98 o 3 4 0 1009.62 1133.79 27.33 o 4 4 0 14790.51 15584.09 123.48 o 5 4 0 1075.58 1201.97 43.68 o 6 4 0 10445.83 10097.48 96.68 o 7 4 0 302.55 351.23 32.82 o 8 4 0 1355.18 1447.26 52.78 o 9 4 0 172.49 199.64 30.66 o 10 4 0 498.26 630.41 45.31 o 11 4 0 164.85 158.06 39.20 o 1 5 0 31504.07 37390.00 150.86 o 2 5 0 1214.50 1434.23 55.82 o 4 5 0 2990.12 2391.01 14.12 o 5 5 0 4443.11 4268.77 62.30 o 6 5 0 1420.87 1421.56 52.69 o 7 5 0 2145.22 2620.72 54.19 o 8 5 0 321.77 323.91 33.11 o 9 5 0 24.94 30.49 12.00 o 10 5 0 44.76 52.15 12.59 o 11 5 0 101.83 100.63 15.54 o 0 6 0 1869.39 2002.08 34.03 o 1 6 0 121.82 159.04 9.41 o 2 6 0 232.71 213.84 17.62 o 3 6 0 139.95 147.46 6.65 o 5 6 0 1827.83 1808.68 44.85 o 6 6 0 639.64 627.84 39.30 o 7 6 0 3719.27 4325.13 72.17 o 8 6 0 2385.19 2465.23 56.56 o 9 6 0 4822.73 4200.38 90.53 o 10 6 0 574.33 580.93 47.46 o 2 7 0 6202.59 6150.54 404.36 o 3 7 0 4713.87 4597.24 37.47 o 4 7 0 18973.00 19993.89 85.39 o 5 7 0 165.03 172.09 17.25 o 6 7 0 17011.44 19487.70 155.27 o 7 7 0 156.53 176.86 19.31 o 8 7 0 14564.53 15100.23 236.28 o 9 7 0 269.09 351.78 44.89 o 0 8 0 12443.39 15610.10 120.30 o 1 8 0 237.86 224.04 20.98 o 2 8 0 42811.63 45523.14 826.73 o 3 8 0 182.54 175.94 17.25 o 4 8 0 9905.89 10864.99 109.83 o 5 8 0 2705.19 3355.37 65.41 o 6 8 0 13686.25 16035.04 150.35 o 7 8 0 4674.79 4949.21 103.72 o 8 8 0 742.97 729.39 51.04 o 2 9 0 2541.37 2736.05 48.75 o 3 9 0 20459.05 20146.58 159.18 o 4 9 0 6501.67 7056.57 93.17 o 5 9 0 4380.09 4500.71 78.21 o 6 9 0 6429.80 5524.97 113.14 o 7 9 0 422.00 396.34 45.73 o 0 10 0 12346.84 10255.90 100.27 o 1 10 0 130.77 135.75 11.74 o 2 10 0 106.49 143.00 16.87 o 3 10 0 719.25 785.46 42.11 o 4 10 0 4531.29 4278.13 94.87 o 5 10 0 2262.08 2165.90 62.96 o 6 10 0 92.72 90.90 17.68 o 1 11 0 8205.19 7293.47 409.90 o 2 11 0 646.36 699.82 48.95 o 3 11 0 1503.57 1256.36 46.16 o 4 11 0 2262.43 2026.46 61.97 o 0 12 0 104.84 102.10 15.69 o 1 12 0 6.71 14.29 7.73 o 2 12 0 2092.64 2251.03 63.03 o 3 12 0 132.59 109.70 17.53 o -9 1 1 3447.56 3781.28 52.62 o -8 1 1 1432.43 1309.06 34.65 o -7 1 1 6572.99 7776.25 56.91 o -6 1 1 35.57 39.42 8.72 o -4 1 1 106.92 113.45 17.67 o -3 1 1 8641.40 10083.10 625.53 o -1 1 1 9.50 55.18 6.41 o 1 1 1 11.48 42.07 3.75 o 2 1 1 1781.50 1871.97 96.15 o 3 1 1 10312.89 12069.21 80.70 o 4 1 1 334.33 362.94 14.63 o 5 1 1 8454.80 9237.38 60.87 o 6 1 1 212.91 272.06 19.22 o 7 1 1 8813.11 9142.02 187.57 o 8 1 1 1802.76 1890.59 27.25 o 9 1 1 5288.96 5151.35 58.29 o -10 2 1 6016.25 5538.70 71.48 o -9 2 1 87.06 115.44 13.33 o -8 2 1 4884.61 5720.27 67.65 o -7 2 1 1111.46 927.40 157.39 o -5 2 1 11627.65 11260.04 93.83 o -3 2 1 3435.72 2720.51 285.25 o 0 2 1 57.86 82.99 5.96 o 1 2 1 38850.87 46258.90 92.62 o 2 2 1 1036.37 1187.43 40.39 o 4 2 1 2436.06 2291.23 16.11 o 5 2 1 12625.14 13420.10 171.91 o 6 2 1 4209.19 3557.72 23.31 o 7 2 1 5992.42 6798.77 69.78 o 8 2 1 3503.78 3758.39 56.09 o 9 2 1 23.39 25.70 7.36 o 10 2 1 3483.40 2319.66 44.63 o -10 3 1 127.61 122.23 13.41 o -9 3 1 12092.77 11842.57 113.73 o -8 3 1 239.24 239.91 32.22 o -7 3 1 14763.48 12988.63 110.55 o -6 3 1 15545.33 14904.86 113.59 o -5 3 1 15363.35 17374.90 119.07 o -4 3 1 4639.63 4633.02 55.19 o -3 3 1 11983.63 11166.89 675.72 o -1 3 1 892.25 788.07 18.70 o 1 3 1 274.64 257.90 14.66 o 3 3 1 12326.34 13146.72 100.56 o 4 3 1 7407.20 7963.49 75.48 o 5 3 1 16010.97 16433.35 115.03 o 6 3 1 12922.12 14525.93 111.68 o 7 3 1 11861.98 12882.99 108.60 o 8 3 1 830.30 729.58 37.05 o 9 3 1 10606.53 9996.91 101.90 o 10 3 1 16.02 37.93 8.84 o -11 4 1 2191.57 1665.27 49.54 o -10 4 1 8964.72 7840.02 141.98 o -9 4 1 92.98 61.44 12.30 o -8 4 1 10826.27 10239.86 99.37 o -7 4 1 2180.89 2164.40 45.81 o -6 4 1 14909.66 16693.53 128.79 o -5 4 1 10846.92 11524.14 100.02 o -4 4 1 9157.31 9025.21 87.69 o -2 4 1 3026.77 3292.47 30.81 o -1 4 1 47641.51 44071.21 130.77 o 0 4 1 1.10 41.25 6.24 o 1 4 1 42590.57 38489.39 141.79 o 2 4 1 3485.40 3420.86 26.87 o 3 4 1 29897.95 38050.75 158.54 o 4 4 1 6511.98 6697.88 73.97 o 5 4 1 10690.09 9822.35 89.86 o 6 4 1 17860.19 18986.44 139.04 o 7 4 1 313.87 198.57 31.50 o 8 4 1 11974.62 11737.61 108.75 o 9 4 1 194.07 201.36 30.59 o 10 4 1 13005.51 10791.65 174.24 o 11 4 1 1797.20 1351.23 46.57 o -11 5 1 4704.75 3728.06 83.22 o -10 5 1 417.71 447.97 43.30 o -9 5 1 7798.14 7412.31 93.92 o -8 5 1 2059.38 1903.38 47.51 o -7 5 1 11224.12 10927.81 108.20 o -6 5 1 478.67 536.84 37.51 o -5 5 1 7509.33 8859.92 91.54 o -4 5 1 23513.29 25650.66 614.31 o -3 5 1 8714.94 8715.49 52.22 o -2 5 1 22329.87 20116.06 119.57 o -1 5 1 106.69 147.63 7.73 o 0 5 1 20335.41 21361.33 438.45 o 1 5 1 470.71 471.22 22.33 o 3 5 1 8600.26 8407.59 284.02 o 4 5 1 13559.95 13794.94 111.85 o 5 5 1 8693.73 9555.04 95.31 o 6 5 1 2669.50 2900.46 54.25 o 7 5 1 15203.47 14692.20 122.18 o 8 5 1 2206.16 2232.69 50.67 o 9 5 1 8482.67 8637.49 102.73 o 10 5 1 197.75 196.99 40.46 o 11 5 1 5547.43 4769.45 98.53 o -11 6 1 573.60 543.97 46.05 o -10 6 1 3969.05 4466.58 97.68 o -9 6 1 653.86 611.92 46.59 o -8 6 1 3883.84 3232.46 62.63 o -7 6 1 1309.51 1273.63 51.80 o -6 6 1 5670.91 5963.81 82.05 o -5 6 1 9010.04 9763.59 102.19 o -4 6 1 828.75 895.62 46.25 o -2 6 1 1370.21 1593.92 21.60 o 0 6 1 30.29 42.49 5.12 o 1 6 1 25566.80 25240.07 681.55 o 2 6 1 508.46 562.91 39.56 o 3 6 1 29985.90 31316.92 889.24 o 4 6 1 1696.33 1644.73 39.87 o 5 6 1 9794.96 10192.67 104.77 o 6 6 1 2656.92 3144.28 60.46 o 7 6 1 2949.77 2878.86 60.11 o 8 6 1 2596.13 3052.16 63.32 o 9 6 1 1586.79 1794.82 55.08 o 10 6 1 1720.76 1757.83 56.79 o 11 6 1 222.46 291.70 43.19 o -10 7 1 29.56 45.51 13.70 o -9 7 1 2896.23 3388.55 84.63 o -8 7 1 105.25 118.02 22.17 o -7 7 1 4348.17 4218.03 74.18 o -6 7 1 1188.91 1181.31 48.80 o -5 7 1 5667.24 6023.78 83.32 o -4 7 1 128.00 147.40 32.02 o -3 7 1 2773.97 2164.47 31.34 o -2 7 1 7596.10 7000.14 63.06 o -1 7 1 434.55 417.70 47.55 o 0 7 1 347.26 348.43 49.96 o 1 7 1 499.71 443.83 22.19 o 3 7 1 2333.43 2472.14 69.39 o 4 7 1 934.12 875.62 32.16 o 5 7 1 4946.63 5286.33 78.57 o 6 7 1 137.70 121.14 20.12 o 7 7 1 4484.29 4553.25 77.60 o 8 7 1 365.70 437.28 44.77 o 9 7 1 4125.34 4206.38 96.42 o 10 7 1 59.66 68.65 15.32 o -9 8 1 5.63 19.22 11.19 o -8 8 1 332.13 406.15 46.09 o -7 8 1 5.69 7.00 8.69 o -6 8 1 74.41 107.84 16.87 o -5 8 1 13.27 30.56 10.09 o -4 8 1 194.95 170.93 17.10 o -3 8 1 270.22 159.53 50.70 o -2 8 1 31.57 41.74 6.41 o -1 8 1 302.40 284.18 21.40 o 0 8 1 16.36 39.62 6.51 o 1 8 1 356.50 345.02 25.05 o 2 8 1 229.73 240.41 31.11 o 3 8 1 1114.72 1028.63 43.77 o 4 8 1 30.54 72.69 13.63 o 5 8 1 54.64 52.96 14.36 o 6 8 1 577.67 493.55 39.94 o 7 8 1 45.97 55.83 15.17 o 8 8 1 389.72 424.09 46.02 o 9 8 1 31.60 69.45 22.31 o -7 9 1 378.20 438.89 46.24 o -6 9 1 286.03 297.93 42.32 o -5 9 1 554.28 542.64 38.68 o -4 9 1 20.92 31.08 9.87 o -3 9 1 327.78 348.11 34.07 o -2 9 1 1605.02 1416.03 35.37 o -1 9 1 25.20 58.94 19.59 o 0 9 1 878.11 881.78 204.23 o 1 9 1 116.72 128.28 15.69 o 2 9 1 495.14 549.92 37.50 o 3 9 1 48.63 114.09 15.69 o 4 9 1 20.74 15.24 9.06 o 5 9 1 559.37 569.00 40.53 o 6 9 1 64.35 45.23 13.41 o 7 9 1 973.55 1090.17 45.32 o -6 10 1 1396.15 1731.00 57.61 o -5 10 1 851.08 819.23 50.10 o -4 10 1 860.09 830.21 50.04 o -3 10 1 3625.00 3261.25 65.90 o -2 10 1 281.62 317.48 34.36 o -1 10 1 2801.73 2318.78 34.35 o 0 10 1 63.80 59.72 12.89 o 2 10 1 1116.32 1166.42 41.66 o 3 10 1 3053.54 3238.32 66.26 o 4 10 1 832.24 1062.30 43.97 o 5 10 1 765.71 880.47 52.15 o 6 10 1 2541.20 2543.28 70.74 o -4 11 1 5088.40 6144.25 122.84 o -3 11 1 1704.46 1781.32 56.87 o -2 11 1 4415.82 5459.96 108.80 o -1 11 1 86.55 105.27 25.16 o 0 11 1 7324.52 7173.31 118.52 o 1 11 1 19.11 30.68 6.47 o 2 11 1 6199.73 6253.20 119.31 o 3 11 1 2134.36 2053.31 62.99 o 4 11 1 6455.43 6477.96 126.96 o -2 12 1 1872.81 1868.50 56.97 o -1 12 1 8100.63 7705.36 138.47 o 0 12 1 48.54 64.38 16.76 o 1 12 1 6334.35 5687.82 110.85 o 2 12 1 688.35 607.82 46.74 o -9 0 2 13103.66 13052.83 175.01 o -8 0 2 5312.05 5769.92 58.06 o -7 0 2 26187.86 28846.85 163.58 o -6 0 2 1393.55 1086.03 227.33 o -1 0 2 4441.43 5286.19 27.35 o 0 0 2 17911.04 12141.16 169.77 o 3 0 2 20101.28 21990.30 747.39 o 4 0 2 26810.11 26784.05 150.41 o 7 0 2 18458.11 17654.04 108.96 o 8 0 2 3955.31 3787.21 46.08 o 9 0 2 9768.91 7995.12 124.18 o -9 1 2 714.40 699.37 34.95 o -7 1 2 11244.05 12945.41 96.20 o -4 1 2 7468.32 8039.23 150.77 o -3 1 2 18762.71 18570.49 782.87 o -2 1 2 221.60 291.33 31.54 o 1 1 2 30385.32 27644.47 142.64 o 2 1 2 121.20 142.79 8.89 o 3 1 2 15642.63 16992.59 93.99 o 4 1 2 9444.91 9200.71 60.18 o 5 1 2 9836.87 10515.03 83.38 o 7 1 2 9218.56 9871.04 299.98 o 8 1 2 15805.50 18539.99 478.62 o 9 1 2 594.59 608.66 34.41 o -10 2 2 735.84 429.06 33.54 o -9 2 2 3592.96 4444.88 63.35 o -8 2 2 2379.70 2107.30 41.30 o -7 2 2 5477.48 5554.58 64.63 o -6 2 2 1291.61 1193.24 136.45 o 0 2 2 144803.47 130642.27 259.18 o 1 2 2 4217.42 4694.62 244.75 o 2 2 2 13153.25 13295.03 74.07 o 3 2 2 3218.09 3269.26 21.43 o 6 2 2 205.38 136.80 27.04 o 7 2 2 6407.94 6864.95 41.75 o 8 2 2 2320.00 2375.83 44.71 o 9 2 2 3947.94 4309.21 59.10 o 10 2 2 2899.66 2747.93 47.80 o -10 3 2 4949.42 6092.09 111.73 o -9 3 2 98.42 108.37 13.85 o -8 3 2 7070.34 7143.28 81.72 o -7 3 2 133.96 146.35 14.81 o -6 3 2 3604.23 3921.99 55.86 o -5 3 2 1838.03 2000.94 38.12 o -4 3 2 2135.36 1732.55 156.10 o -2 3 2 624.44 587.85 28.88 o -1 3 2 1316.72 1529.91 25.66 o 0 3 2 1.37 23.76 4.16 o 1 3 2 278.20 430.37 13.54 o 2 3 2 1290.94 1478.53 148.66 o 3 3 2 9271.24 12058.65 488.53 o 4 3 2 1136.77 1099.58 10.07 o 5 3 2 2964.69 2922.48 45.18 o 6 3 2 2593.45 2525.56 46.24 o 7 3 2 642.34 566.45 34.81 o 8 3 2 5200.63 5993.17 74.19 o 9 3 2 154.86 167.79 16.06 o 10 3 2 3570.76 3206.70 72.89 o -11 4 2 19.47 24.23 8.91 o -10 4 2 70.37 50.53 14.73 o -9 4 2 13.45 20.99 10.09 o -8 4 2 1564.29 1662.17 42.44 o -7 4 2 938.66 939.94 40.92 o -6 4 2 224.03 239.34 31.85 o -5 4 2 520.04 520.39 34.21 o -4 4 2 5538.80 4625.79 61.09 o -3 4 2 2422.35 1768.86 20.57 o -2 4 2 2628.46 2021.04 34.90 o -1 4 2 634.13 606.88 20.86 o 0 4 2 345.13 423.93 29.38 o 1 4 2 193.39 271.29 29.02 o 2 4 2 3665.39 4137.34 50.19 o 3 4 2 1889.24 2049.19 38.13 o 5 4 2 249.85 261.69 31.20 o 6 4 2 968.97 870.97 39.92 o 7 4 2 397.97 470.29 36.01 o 8 4 2 2464.85 2437.69 51.27 o 9 4 2 69.72 67.77 13.41 o 10 4 2 292.93 304.28 41.29 o -11 5 2 482.64 488.25 45.37 o -10 5 2 1048.76 1044.00 40.08 o -9 5 2 1391.83 1464.70 56.67 o -8 5 2 3034.92 3485.03 63.18 o -7 5 2 2156.77 2246.17 50.24 o -6 5 2 4102.61 4191.64 64.51 o -5 5 2 185.60 168.67 18.14 o -4 5 2 8297.46 7534.44 216.42 o -3 5 2 1978.65 1753.84 106.65 o -2 5 2 2210.59 2197.54 39.01 o -1 5 2 712.30 552.38 42.27 o 0 5 2 28.86 60.25 11.38 o 1 5 2 1731.67 1621.87 32.18 o 2 5 2 2684.60 3065.68 104.33 o 3 5 2 3156.47 3067.06 57.85 o 5 5 2 25.81 31.08 9.87 o 6 5 2 3532.10 3467.92 59.37 o 7 5 2 586.37 622.82 39.14 o 8 5 2 1338.69 1529.44 57.20 o 9 5 2 372.57 376.31 37.17 o 10 5 2 508.51 524.28 45.23 o 11 5 2 112.32 90.69 16.72 o -10 6 2 246.22 236.39 40.84 o -9 6 2 3945.92 3783.87 87.05 o -8 6 2 1018.04 1093.90 46.97 o -7 6 2 3454.11 3837.19 67.88 o -6 6 2 9048.79 8356.14 96.91 o -5 6 2 676.86 688.86 39.39 o -4 6 2 192.70 210.90 15.64 o -3 6 2 241.02 193.77 27.23 o -1 6 2 15.46 33.22 4.39 o 0 6 2 6871.64 6607.74 84.00 o 1 6 2 8.24 18.32 4.09 o 3 6 2 46.76 65.41 5.85 o 4 6 2 114.06 120.23 9.76 o 5 6 2 574.63 558.39 37.16 o 6 6 2 11290.02 12377.29 122.43 o 7 6 2 2695.96 3142.79 63.62 o 8 6 2 184.96 169.51 19.31 o 9 6 2 2854.71 3195.63 77.05 o 10 6 2 550.69 670.98 47.31 o -9 7 2 30.33 65.62 17.01 o -8 7 2 5856.91 5782.23 114.77 o -7 7 2 818.66 890.09 44.35 o -6 7 2 8573.15 9111.49 105.33 o -5 7 2 6385.88 6795.29 87.46 o -4 7 2 8377.95 8422.52 210.78 o -2 7 2 4465.46 4457.24 164.17 o -1 7 2 23406.74 24364.38 107.38 o 0 7 2 88.30 83.27 7.68 o 1 7 2 22821.71 24626.04 404.42 o 2 7 2 3548.93 3366.96 95.76 o 3 7 2 18932.63 18371.19 325.50 o 4 7 2 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