#------------------------------------------------------------------------------ #$Date: 2021-03-05 11:54:07 +0200 (Fri, 05 Mar 2021) $ #$Revision: 262739 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560817.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_1560817 _cell_angle_alpha 90.000 _cell_angle_beta 90.584 _cell_angle_gamma 90.000 _cell_length_a 8.7174 _cell_length_b 8.8810 _cell_length_c 12.9150 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6932 _cod_data_source_file 2gd120d-1a.fcf _cod_data_source_block 2gd120d-1a _shelx_title ' 2Gd120d-1a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 384.21 _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 5848.95 5379.90 144.57 o 4 0 0 74098.50 63896.39 4000.24 o 6 0 0 17531.86 17918.12 91.07 o 7 0 0 8175.77 7958.76 68.46 o 8 0 0 4560.46 4728.19 50.39 o 9 0 0 5395.54 5460.56 72.37 o 10 0 0 4778.16 4907.74 75.86 o 11 0 0 2317.29 2474.99 60.28 o 2 1 0 1470.81 1412.69 12.58 o 3 1 0 9769.08 9808.13 59.66 o 4 1 0 12153.13 13000.54 77.99 o 5 1 0 14838.60 15409.62 91.47 o 6 1 0 12726.77 12263.05 271.55 o 7 1 0 7258.96 7321.08 93.32 o 8 1 0 22078.81 22946.37 313.17 o 9 1 0 27.49 70.54 11.35 o 10 1 0 14608.19 14898.59 710.40 o 11 1 0 163.85 187.96 22.49 o 12 1 0 9725.72 10240.50 179.18 o 0 2 0 113.08 299.20 16.67 o 1 2 0 4176.80 4437.97 51.16 o 2 2 0 40645.95 38211.41 969.68 o 3 2 0 10222.43 10520.97 54.47 o 4 2 0 473.50 535.27 20.88 o 5 2 0 19456.12 20348.72 389.93 o 6 2 0 1364.36 1350.59 23.75 o 7 2 0 12586.00 13256.94 162.05 o 8 2 0 6816.87 6879.58 111.30 o 9 2 0 8487.73 8799.44 247.04 o 10 2 0 37.61 37.07 17.18 o 11 2 0 5119.91 4935.56 100.21 o 12 2 0 5595.99 5341.22 106.59 o 1 3 0 10136.47 10405.23 58.70 o 2 3 0 228.83 327.58 8.68 o 3 3 0 8172.77 8243.90 109.16 o 4 3 0 1495.43 1671.06 30.26 o 5 3 0 2271.98 2124.22 16.22 o 6 3 0 3042.48 3127.61 94.99 o 7 3 0 4963.97 4808.40 57.42 o 8 3 0 4214.19 4247.22 54.23 o 9 3 0 2790.50 2815.29 44.78 o 10 3 0 3800.56 3827.13 45.79 o 11 3 0 12.60 44.77 9.68 o 1 4 0 304.85 433.96 17.90 o 2 4 0 2.50 75.27 20.37 o 3 4 0 1053.02 1130.59 20.91 o 4 4 0 15375.13 15096.27 86.07 o 5 4 0 1390.52 1374.22 73.10 o 6 4 0 10385.83 10515.92 172.85 o 7 4 0 723.54 761.35 11.29 o 8 4 0 1469.03 1535.57 33.30 o 9 4 0 104.83 153.77 26.60 o 10 4 0 713.98 747.15 22.93 o 11 4 0 114.43 144.53 15.31 o 1 5 0 32137.65 35121.31 261.54 o 2 5 0 1076.13 1112.80 20.68 o 3 5 0 3198.04 3188.49 23.94 o 4 5 0 2549.91 2683.25 59.68 o 5 5 0 4930.85 5092.99 48.20 o 6 5 0 1756.37 1732.83 54.39 o 7 5 0 1739.60 1672.51 58.13 o 8 5 0 441.31 483.93 17.75 o 9 5 0 237.38 294.82 17.11 o 10 5 0 31.70 54.53 14.58 o 11 5 0 113.23 79.66 43.73 o 0 6 0 1901.95 1925.14 90.06 o 1 6 0 206.03 228.75 11.73 o 2 6 0 410.99 494.02 29.62 o 3 6 0 168.86 207.16 12.96 o 4 6 0 18876.88 20465.97 135.06 o 5 6 0 2087.55 2216.81 35.08 o 6 6 0 562.63 623.06 42.81 o 7 6 0 4477.65 4794.99 164.95 o 8 6 0 3377.16 3415.36 97.50 o 9 6 0 5781.23 5907.23 64.11 o 10 6 0 784.08 796.31 25.21 o 11 6 0 6726.58 6170.22 132.49 o 1 7 0 4505.06 4680.91 26.73 o 2 7 0 6608.01 6505.53 154.29 o 3 7 0 5926.85 6176.95 64.24 o 4 7 0 23556.75 23047.00 152.93 o 5 7 0 375.05 396.47 19.16 o 6 7 0 18296.77 20120.19 380.54 o 7 7 0 283.44 368.35 20.93 o 8 7 0 17030.89 18409.90 629.49 o 9 7 0 256.70 303.14 23.17 o 10 7 0 8185.03 8154.42 152.93 o 0 8 0 13870.08 14341.22 68.92 o 1 8 0 229.15 273.08 8.47 o 2 8 0 48756.52 52320.57 583.98 o 3 8 0 105.95 128.52 9.71 o 4 8 0 12292.09 12949.51 98.82 o 5 8 0 3236.93 3299.20 51.99 o 6 8 0 14694.67 15242.01 650.17 o 7 8 0 6300.57 6722.35 77.53 o 8 8 0 628.17 591.67 19.37 o 9 8 0 6344.28 6669.86 160.60 o 1 9 0 16928.02 17236.31 130.90 o 2 9 0 3713.34 3891.73 53.47 o 3 9 0 24607.23 25252.76 666.47 o 4 9 0 8113.56 8173.28 154.17 o 5 9 0 5258.90 5398.91 75.78 o 6 9 0 9224.28 8840.06 525.40 o 7 9 0 616.21 719.65 56.56 o 0 10 0 15806.48 16045.42 190.84 o 1 10 0 145.96 148.83 19.78 o 2 10 0 258.58 341.37 17.70 o 3 10 0 1093.53 1143.77 33.09 o 4 10 0 6391.51 6489.03 171.44 o 5 10 0 3085.59 3201.55 42.46 o 6 10 0 115.69 108.45 11.95 o 1 11 0 11565.96 11599.27 139.30 o 2 11 0 793.35 808.73 32.40 o 3 11 0 1977.69 2021.34 57.76 o 4 11 0 3207.29 3286.53 69.91 o 5 11 0 2131.90 2062.82 54.11 o 6 11 0 3231.03 3211.82 75.12 o 1 12 0 1.25 12.39 7.60 o 2 12 0 3166.17 3044.68 72.51 o -12 1 1 358.94 358.88 20.10 o -11 1 1 1298.12 1146.46 38.77 o -10 1 1 4101.78 4546.06 82.77 o -9 1 1 3397.27 3439.92 51.32 o -8 1 1 3576.55 3280.06 105.50 o -7 1 1 6816.92 6771.52 153.33 o -6 1 1 122.01 107.96 9.16 o -5 1 1 8036.00 8517.96 303.37 o -4 1 1 75.50 97.40 4.10 o -3 1 1 8592.93 9015.44 195.99 o -2 1 1 2012.50 2302.93 26.64 o -1 1 1 9.36 63.73 2.62 o 1 1 1 9.53 59.40 6.87 o 2 1 1 1687.65 1940.20 11.36 o 3 1 1 11549.27 12665.30 62.83 o 4 1 1 312.64 378.81 12.97 o 6 1 1 364.62 418.34 28.99 o 7 1 1 10623.26 10775.86 127.81 o 8 1 1 4333.74 4061.21 35.05 o 9 1 1 7161.84 7295.34 153.48 o 10 1 1 446.08 296.33 46.77 o 11 1 1 6123.86 6358.27 91.49 o 12 1 1 558.72 556.00 24.89 o -12 2 1 3994.54 3898.81 84.56 o -11 2 1 61.90 43.63 8.75 o -10 2 1 8364.39 8250.54 107.39 o -9 2 1 254.51 239.84 34.78 o -8 2 1 6670.12 7047.57 57.85 o -6 2 1 7487.90 7473.11 165.26 o -5 2 1 11388.33 12178.55 357.40 o -4 2 1 3368.39 3084.64 77.21 o -3 2 1 3665.89 3178.96 138.98 o -2 2 1 2659.93 2701.17 29.34 o -1 2 1 34205.94 35418.50 337.01 o 0 2 1 124.11 163.54 3.48 o 1 2 1 39384.27 41791.46 495.26 o 2 2 1 753.05 816.26 24.74 o 3 2 1 1412.01 956.89 16.38 o 5 2 1 13404.48 13046.27 32.84 o 6 2 1 4076.22 3999.03 41.11 o 7 2 1 8802.21 9019.45 307.82 o 8 2 1 3497.78 3415.95 85.83 o 9 2 1 22.21 41.32 11.24 o 10 2 1 3778.40 3559.40 62.65 o 11 2 1 642.40 667.50 26.46 o 12 2 1 1329.88 1195.50 39.50 o -11 3 1 7193.24 6985.49 131.63 o -10 3 1 87.15 94.23 19.47 o -9 3 1 14976.89 14802.18 523.03 o -7 3 1 17902.57 18779.36 89.84 o -6 3 1 16889.74 17883.91 104.82 o -5 3 1 16317.33 17571.05 97.15 o -4 3 1 3610.37 3636.95 40.82 o -3 3 1 12528.96 12942.56 158.46 o -2 3 1 35381.19 35394.14 262.23 o -1 3 1 1325.71 1364.01 29.71 o 0 3 1 27024.11 27306.11 76.73 o 1 3 1 197.27 263.03 10.34 o 2 3 1 39444.81 37957.87 1168.03 o 3 3 1 13268.61 13759.54 201.84 o 4 3 1 8514.81 7970.85 66.17 o 5 3 1 17262.98 18155.51 431.79 o 6 3 1 12940.31 13202.97 90.30 o 7 3 1 12365.42 12537.92 197.09 o 8 3 1 1588.81 1496.34 42.70 o 9 3 1 11544.25 11677.11 104.07 o 10 3 1 88.71 102.39 17.12 o 11 3 1 4192.00 4180.89 89.28 o -11 4 1 3130.37 3032.81 72.52 o -10 4 1 9559.28 9232.99 122.34 o -9 4 1 210.51 219.56 12.91 o -8 4 1 11651.58 11825.24 188.38 o -7 4 1 4313.34 4191.92 47.17 o -6 4 1 15729.99 15726.07 203.89 o -5 4 1 11651.70 11587.99 81.11 o -4 4 1 10624.63 10722.51 282.69 o -3 4 1 28441.85 29301.30 85.99 o -2 4 1 2993.39 3109.96 79.05 o -1 4 1 51562.39 54858.41 650.86 o 1 4 1 43022.90 46696.09 592.60 o 2 4 1 3907.56 4095.52 143.36 o 3 4 1 31485.46 31933.01 811.87 o 4 4 1 6427.98 6141.80 123.38 o 5 4 1 10836.08 11593.50 35.25 o 6 4 1 21278.45 22371.12 109.93 o 7 4 1 949.02 720.69 40.49 o 8 4 1 14667.78 14061.61 324.46 o 9 4 1 424.03 431.41 16.03 o 10 4 1 18162.75 18036.58 393.90 o 11 4 1 2784.52 2895.25 70.10 o -10 5 1 734.54 804.63 30.00 o -9 5 1 8854.75 8909.95 171.19 o -8 5 1 2132.19 2082.13 36.92 o -7 5 1 11356.80 11637.04 98.31 o -6 5 1 389.30 576.09 100.93 o -5 5 1 8323.81 8907.81 65.79 o -4 5 1 29529.48 28788.15 456.64 o -3 5 1 9994.00 10151.49 195.08 o -2 5 1 24337.72 25698.26 207.30 o -1 5 1 75.65 156.03 10.85 o 0 5 1 21731.43 22072.26 264.77 o 1 5 1 742.90 752.19 22.18 o 2 5 1 23916.20 24036.51 820.39 o 3 5 1 9431.75 8297.14 76.88 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8181.33 247.90 o -4 7 1 176.54 295.84 98.36 o -3 7 1 3639.79 3685.41 54.28 o -2 7 1 10182.30 10552.21 96.92 o -1 7 1 535.99 603.65 19.86 o 0 7 1 446.61 452.90 7.13 o 1 7 1 759.00 812.50 11.75 o 2 7 1 5856.26 5194.26 307.91 o 3 7 1 3096.10 2858.57 48.98 o 4 7 1 1884.89 1892.72 40.47 o 5 7 1 6474.81 6517.91 397.71 o 6 7 1 330.85 322.78 23.85 o 7 7 1 6568.66 7278.76 243.09 o 8 7 1 386.76 435.86 38.27 o 9 7 1 6802.91 6953.49 222.18 o 10 7 1 156.12 135.89 44.26 o -9 8 1 5.42 38.52 14.37 o -8 8 1 571.28 687.94 44.27 o -7 8 1 7.78 40.29 21.66 o -6 8 1 111.83 163.91 16.66 o -5 8 1 10.24 36.00 13.54 o -4 8 1 438.40 465.22 18.94 o -3 8 1 117.37 195.78 11.88 o -2 8 1 62.79 109.64 8.25 o -1 8 1 201.37 235.93 6.25 o 0 8 1 51.40 72.88 4.32 o 1 8 1 194.14 295.92 23.50 o 2 8 1 437.19 477.87 13.43 o 3 8 1 1418.45 1347.02 22.13 o 4 8 1 49.01 70.66 9.31 o 5 8 1 32.01 51.92 17.54 o 6 8 1 1307.54 1317.89 29.97 o 7 8 1 82.30 108.18 46.39 o 8 8 1 663.10 637.20 20.29 o 9 8 1 67.59 79.03 29.26 o -8 9 1 5.32 21.76 9.16 o -7 9 1 158.57 206.68 17.41 o -6 9 1 657.36 668.24 22.15 o -5 9 1 447.04 515.06 25.40 o -4 9 1 33.63 62.48 11.77 o -3 9 1 447.08 451.05 19.36 o -2 9 1 2455.38 2458.49 31.74 o -1 9 1 21.99 45.96 9.88 o 0 9 1 1583.89 1536.98 27.09 o 1 9 1 173.68 115.88 36.94 o 2 9 1 310.75 435.54 16.90 o 3 9 1 40.72 71.40 11.33 o 4 9 1 48.41 67.83 10.24 o 5 9 1 570.74 613.29 28.85 o 6 9 1 359.89 354.16 39.21 o 7 9 1 1381.10 1351.12 30.82 o -7 10 1 149.54 185.04 16.35 o -6 10 1 1357.79 1437.01 56.48 o -5 10 1 857.91 924.25 25.64 o -4 10 1 887.95 923.81 30.85 o -3 10 1 4470.76 4595.17 68.42 o -2 10 1 212.42 233.83 36.65 o -1 10 1 2445.45 2500.29 39.55 o 0 10 1 173.89 166.36 23.27 o 1 10 1 4671.26 4730.39 75.65 o 2 10 1 1783.04 1801.38 44.78 o 3 10 1 3334.34 3444.72 69.05 o 4 10 1 808.97 819.46 38.08 o 5 10 1 829.04 908.15 24.92 o 6 10 1 3877.58 4021.30 65.83 o -6 11 1 652.07 688.42 29.27 o -5 11 1 4299.69 4245.88 87.81 o -4 11 1 5626.58 5918.20 84.19 o -3 11 1 2116.50 2189.72 74.97 o -2 11 1 4750.60 5096.83 81.90 o -1 11 1 190.16 164.08 29.45 o 0 11 1 7900.47 8065.31 107.22 o 1 11 1 18.55 36.44 20.10 o 2 11 1 7885.78 7781.57 108.15 o 3 11 1 2944.38 2881.44 69.48 o 4 11 1 8093.22 7864.54 156.41 o 5 11 1 2260.49 2213.25 57.66 o 6 11 1 2309.90 2211.99 57.56 o 0 12 1 172.25 113.71 50.30 o 1 12 1 7677.83 7718.12 146.51 o 2 12 1 693.15 742.82 42.08 o -11 0 2 13290.13 13717.55 155.73 o -10 0 2 1848.35 1996.87 49.32 o -9 0 2 15856.19 15854.26 158.51 o -8 0 2 4771.73 4692.06 50.72 o -7 0 2 33198.61 35114.36 128.22 o -6 0 2 944.03 613.16 44.30 o -4 0 2 26286.48 27773.02 1278.63 o -3 0 2 24991.93 25388.91 95.74 o -2 0 2 78944.23 86257.27 3265.91 o -1 0 2 4631.84 5117.12 23.22 o 1 0 2 3717.58 3520.19 112.67 o 2 0 2 114105.43 101255.55 2395.99 o 3 0 2 19691.21 19832.80 695.30 o 4 0 2 25204.03 26365.96 1458.45 o 7 0 2 18249.26 18669.45 108.89 o 8 0 2 3184.89 2949.40 50.75 o 9 0 2 10427.19 10463.70 116.03 o 10 0 2 153.46 97.47 19.68 o 11 0 2 6306.52 6336.54 88.79 o -12 1 2 6249.09 6110.40 117.20 o -11 1 2 382.97 497.10 28.33 o -10 1 2 10929.24 10692.49 334.69 o -9 1 2 768.88 841.29 19.67 o -8 1 2 13636.10 13734.00 315.79 o -6 1 2 6783.73 6015.44 53.72 o -5 1 2 11668.51 10752.59 619.70 o -4 1 2 7366.19 7141.54 137.60 o -3 1 2 20913.66 21439.08 482.92 o -2 1 2 324.24 343.57 10.53 o -1 1 2 35113.83 32683.79 153.14 o 1 1 2 29882.23 32471.08 1138.91 o 2 1 2 137.16 178.15 4.61 o 3 1 2 15583.51 14438.57 82.23 o 4 1 2 11386.86 11345.83 71.03 o 7 1 2 8385.40 8087.49 65.62 o 8 1 2 18080.70 18397.66 442.90 o 9 1 2 621.97 629.30 23.84 o 10 1 2 16179.67 16740.85 128.10 o 11 1 2 95.50 128.49 13.74 o 12 1 2 10753.40 10931.24 189.99 o -12 2 2 120.02 150.36 14.89 o -11 2 2 829.06 795.52 28.44 o -10 2 2 461.59 279.35 25.10 o -9 2 2 4263.28 4311.77 160.21 o -8 2 2 1635.44 1596.95 26.63 o -7 2 2 6161.17 6151.72 64.73 o -6 2 2 2179.18 2162.53 59.86 o -5 2 2 12722.14 12084.92 40.10 o -4 2 2 23345.31 23454.72 136.40 o -3 2 2 5070.89 5125.36 107.35 o -2 2 2 20007.37 19337.97 187.40 o -1 2 2 4536.89 4878.30 135.56 o 0 2 2 147621.14 142004.33 3359.83 o 1 2 2 4116.74 4273.27 109.63 o 2 2 2 11995.17 12926.73 650.26 o 3 2 2 2942.68 2747.49 58.62 o 4 2 2 28079.33 28935.94 157.67 o 5 2 2 13819.40 14178.04 74.32 o 6 2 2 223.99 231.10 27.29 o 7 2 2 8390.24 9132.68 50.49 o 8 2 2 1480.85 1487.84 46.65 o 9 2 2 5206.90 5451.03 132.84 o 10 2 2 4337.30 4605.24 74.16 o 11 2 2 2984.25 3130.02 71.36 o 12 2 2 37.45 55.81 9.89 o -11 3 2 799.02 804.76 29.90 o -10 3 2 6710.60 7222.74 101.07 o -9 3 2 373.29 352.55 21.66 o -8 3 2 9477.88 9364.48 315.36 o -7 3 2 230.01 199.84 23.74 o -6 3 2 4929.50 5134.68 58.40 o -5 3 2 1511.91 1495.09 66.67 o -4 3 2 3168.60 3021.40 24.94 o -3 3 2 5968.16 6105.16 103.95 o -2 3 2 623.64 745.01 27.95 o -1 3 2 1671.99 2047.27 26.23 o 0 3 2 6.61 42.14 3.18 o 1 3 2 168.22 349.08 27.19 o 2 3 2 1932.41 2183.65 99.81 o 3 3 2 10297.53 11826.06 273.94 o 4 3 2 1053.72 1067.49 31.72 o 6 3 2 2914.14 2820.58 39.06 o 7 3 2 2125.94 2323.32 71.99 o 8 3 2 5967.29 5832.61 62.79 o 9 3 2 396.73 407.70 15.10 o 10 3 2 3069.33 2972.38 48.98 o 11 3 2 181.84 159.64 15.41 o -11 4 2 158.69 140.58 14.89 o -10 4 2 212.61 183.49 24.26 o -9 4 2 106.16 114.02 16.35 o -8 4 2 1501.94 1470.38 44.83 o -7 4 2 1151.65 1168.94 20.53 o -6 4 2 104.11 138.81 14.97 o -5 4 2 884.94 866.41 21.66 o -4 4 2 4863.51 4830.57 100.97 o -3 4 2 3409.37 3467.77 16.62 o -2 4 2 3048.01 3041.95 98.87 o -1 4 2 863.16 1012.31 38.84 o 0 4 2 451.93 618.01 34.56 o 1 4 2 117.06 198.36 4.69 o 2 4 2 5126.03 5345.02 26.24 o 3 4 2 2170.15 2245.92 13.79 o 4 4 2 5465.84 5363.80 64.52 o 5 4 2 224.91 274.32 43.43 o 6 4 2 1141.12 1180.27 32.55 o 7 4 2 311.35 344.41 37.34 o 8 4 2 3188.72 3282.42 64.83 o 9 4 2 89.64 110.51 18.48 o 10 4 2 750.67 721.09 26.88 o 11 4 2 296.00 278.06 18.95 o -10 5 2 1327.38 1387.73 45.65 o -9 5 2 1985.97 2221.10 59.23 o -8 5 2 3953.78 4170.27 50.00 o -7 5 2 2672.66 2598.76 41.17 o -6 5 2 4055.30 4216.21 130.64 o -5 5 2 553.80 595.95 15.43 o -4 5 2 10139.25 9719.74 191.17 o -3 5 2 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