#------------------------------------------------------------------------------ #$Date: 2021-03-08 10:14:27 +0200 (Mon, 08 Mar 2021) $ #$Revision: 262823 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560886.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_1560886 _cell_angle_alpha 90.000 _cell_angle_beta 89.997 _cell_angle_gamma 90.000 _cell_length_a 8.7180 _cell_length_b 8.9242 _cell_length_c 12.9610 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6865 _cod_data_source_file 2gd370i2-3a.fcf _cod_data_source_block 2gd370i2-3a _shelx_title ' 2Gd370i2-3a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 323.43 _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 5 0 0 11462.91 11653.46 614.71 o 6 0 0 19134.08 19924.79 322.26 o 7 0 0 6909.85 8319.78 67.53 o 8 0 0 8167.62 9221.81 80.81 o 9 0 0 4136.13 3372.00 49.19 o 4 1 0 11727.08 11517.65 71.53 o 5 1 0 14295.04 13021.45 216.75 o 6 1 0 11879.93 12146.51 63.07 o 8 1 0 20243.43 24214.61 442.05 o 9 1 0 8.17 14.52 6.14 o 1 2 0 4158.14 4426.08 38.35 o 4 2 0 518.17 685.21 75.77 o 5 2 0 17737.02 18588.15 114.65 o 6 2 0 1253.00 1133.63 163.19 o 7 2 0 11765.59 13411.15 108.47 o 8 2 0 8097.29 9007.32 95.19 o 9 2 0 7662.14 6916.44 90.44 o 10 2 0 9.42 7.34 5.42 o 1 3 0 9657.06 9489.29 50.78 o 2 3 0 145.62 204.22 4.48 o 3 3 0 7262.43 7276.63 69.50 o 4 3 0 1205.53 1171.40 30.26 o 5 3 0 2102.17 1885.95 41.71 o 6 3 0 2326.36 2374.25 48.64 o 7 3 0 6993.73 6469.92 82.41 o 8 3 0 3377.22 3484.85 64.69 o 9 3 0 2723.73 2479.27 57.75 o 10 3 0 2155.30 2352.09 61.68 o 1 4 0 265.35 394.94 21.59 o 2 4 0 14.93 65.65 13.05 o 3 4 0 975.39 958.36 28.92 o 4 4 0 14657.02 15356.82 117.11 o 5 4 0 1088.38 1045.18 33.95 o 6 4 0 10952.85 10020.80 105.11 o 7 4 0 291.87 345.20 25.64 o 8 4 0 1396.15 1592.80 64.35 o 9 4 0 170.10 146.22 18.20 o 10 4 0 490.64 526.26 32.68 o 1 5 0 31683.14 33807.62 141.12 o 2 5 0 1149.10 1381.49 79.21 o 3 5 0 3874.72 4109.46 61.54 o 4 5 0 3155.40 3401.19 174.32 o 5 5 0 4517.22 4459.98 71.54 o 6 5 0 1383.42 1576.12 45.69 o 7 5 0 2377.29 2333.69 58.04 o 8 5 0 360.11 396.60 30.99 o 9 5 0 15.57 53.36 17.87 o 10 5 0 49.40 65.26 15.64 o 11 5 0 100.60 68.70 14.84 o 0 6 0 1960.17 1970.03 38.84 o 1 6 0 119.03 111.18 8.50 o 2 6 0 206.08 209.22 7.72 o 3 6 0 140.98 145.54 7.76 o 4 6 0 20252.93 21101.46 159.18 o 5 6 0 1906.84 2136.44 56.03 o 6 6 0 725.42 755.91 41.53 o 7 6 0 3898.38 4000.77 80.42 o 8 6 0 2392.50 2646.48 70.05 o 9 6 0 5171.53 5446.22 105.42 o 10 6 0 557.93 553.11 35.40 o 11 6 0 5394.33 5758.81 116.34 o 1 7 0 4813.68 4313.72 43.96 o 2 7 0 6490.67 5396.94 293.42 o 3 7 0 4815.66 5103.60 182.92 o 5 7 0 174.12 190.38 21.07 o 6 7 0 17694.75 18507.20 178.55 o 7 7 0 152.27 160.10 21.79 o 8 7 0 14820.50 15416.75 208.68 o 9 7 0 299.49 290.32 28.19 o 10 7 0 7122.41 6868.43 130.36 o 0 8 0 12479.73 13548.65 117.81 o 1 8 0 226.86 205.42 18.09 o 3 8 0 158.25 183.02 20.19 o 4 8 0 10029.15 10802.42 128.79 o 5 8 0 2698.14 2734.02 67.99 o 6 8 0 14157.42 15059.03 201.51 o 7 8 0 4697.18 5251.85 109.17 o 8 8 0 821.63 895.49 45.60 o 1 9 0 14165.14 10700.27 111.93 o 2 9 0 2646.89 2574.67 232.26 o 3 9 0 20669.78 17482.04 172.50 o 4 9 0 6771.96 6851.84 108.38 o 5 9 0 4478.27 4533.10 97.53 o 6 9 0 6604.77 7730.26 136.95 o 7 9 0 387.64 370.61 32.51 o 0 10 0 12631.75 12243.72 164.90 o 1 10 0 128.55 186.98 36.07 o 2 10 0 101.14 129.08 21.78 o 3 10 0 726.69 800.09 43.75 o 4 10 0 4655.36 5621.72 111.50 o 5 10 0 2214.31 2247.49 70.27 o 6 10 0 90.95 101.25 22.98 o 1 11 0 8269.48 7706.85 694.59 o 2 11 0 648.08 518.80 33.50 o 3 11 0 1411.61 1526.95 57.00 o 4 11 0 2243.14 2028.80 68.58 o 0 12 0 146.90 183.30 24.74 o 1 12 0 11.22 41.64 15.00 o 2 12 0 2076.30 1883.77 64.35 o 3 12 0 136.66 147.87 21.86 o -9 1 1 3741.21 4024.00 60.77 o -8 1 1 1114.92 955.17 73.48 o -7 1 1 6803.47 6050.50 49.30 o -6 1 1 36.25 50.43 5.87 o -5 1 1 7917.04 7525.69 46.03 o -4 1 1 120.28 100.52 6.18 o -2 1 1 2008.09 2316.02 32.94 o -1 1 1 8.04 43.72 5.50 o 1 1 1 8.27 63.64 7.18 o 2 1 1 1861.67 2081.73 52.50 o 3 1 1 10129.69 12264.32 50.99 o 4 1 1 321.66 350.78 9.29 o 6 1 1 200.80 223.74 21.25 o 7 1 1 9043.05 11372.06 89.50 o 8 1 1 1507.24 1371.63 34.36 o 9 1 1 5322.17 5191.58 67.93 o -10 2 1 6012.38 5641.83 97.02 o -9 2 1 74.39 95.18 13.40 o -8 2 1 5121.41 5348.75 73.55 o -5 2 1 11755.46 11945.11 432.65 o -4 2 1 2918.39 2662.01 111.58 o -3 2 1 3351.18 2727.45 65.41 o -2 2 1 2059.42 1662.47 14.64 o 0 2 1 46.19 66.14 5.99 o 1 2 1 38680.11 41636.66 98.45 o 2 2 1 1095.19 1171.47 18.76 o 3 2 1 2129.21 1731.43 125.01 o 4 2 1 2565.38 2587.49 40.38 o 5 2 1 12568.55 11907.04 91.50 o 6 2 1 4460.76 4455.31 59.73 o 8 2 1 3653.67 3277.35 57.98 o 9 2 1 16.35 23.13 8.38 o 10 2 1 3829.30 3159.29 63.78 o -10 3 1 117.43 142.12 17.24 o -9 3 1 12489.52 15023.27 141.79 o -8 3 1 175.15 157.97 19.16 o -7 3 1 14925.62 17169.85 134.69 o -6 3 1 15612.36 18111.42 131.96 o -5 3 1 15345.32 17955.46 123.45 o -4 3 1 4797.88 4660.47 58.34 o -1 3 1 878.59 903.59 40.15 o 1 3 1 285.02 313.21 19.83 o 3 3 1 12523.60 13949.44 407.54 o 4 3 1 7250.41 7284.21 72.74 o 5 3 1 16395.77 17160.98 120.36 o 6 3 1 13349.25 12190.67 107.80 o 7 3 1 12173.44 12022.20 113.49 o 8 3 1 676.85 619.22 33.12 o 9 3 1 10725.33 13251.03 133.29 o 10 3 1 21.41 20.66 10.61 o -10 4 1 9440.85 6999.36 116.84 o -9 4 1 63.71 64.06 13.88 o -8 4 1 11001.66 10588.65 121.36 o -7 4 1 1967.01 2448.48 53.93 o -6 4 1 15198.09 15545.77 129.48 o -5 4 1 11023.24 10598.69 102.70 o -4 4 1 9070.04 9576.96 91.97 o -2 4 1 2974.28 3019.68 46.48 o -1 4 1 47418.87 45374.67 148.12 o 1 4 1 43227.58 48786.26 441.50 o 2 4 1 3386.73 3995.98 70.36 o 4 4 1 6633.40 6429.46 75.76 o 5 4 1 10886.54 11434.57 105.76 o 6 4 1 17794.73 19049.77 144.89 o 7 4 1 279.47 234.41 22.04 o 8 4 1 12256.01 13180.59 134.80 o 9 4 1 142.99 169.83 19.23 o 10 4 1 13196.56 13893.85 178.12 o -11 5 1 5003.08 4149.24 92.07 o -10 5 1 393.89 422.62 30.35 o -9 5 1 7871.90 7733.62 128.81 o -8 5 1 2095.48 2245.85 59.21 o -7 5 1 11736.86 11744.65 131.73 o -6 5 1 528.14 538.25 29.67 o -5 5 1 7787.90 7585.93 92.98 o -4 5 1 22617.60 24211.27 162.65 o -3 5 1 8761.88 9833.25 94.13 o -1 5 1 127.77 151.54 19.35 o 0 5 1 20269.69 23435.65 88.48 o 1 5 1 474.05 534.87 51.40 o 3 5 1 8707.40 8744.76 89.06 o 4 5 1 14290.37 14924.66 125.14 o 5 5 1 8484.06 9315.46 102.29 o 6 5 1 2485.13 2280.33 53.76 o 7 5 1 14890.49 17900.69 163.46 o 8 5 1 2357.74 2260.81 58.71 o 9 5 1 8516.40 8157.24 129.11 o 10 5 1 232.44 222.80 22.27 o -11 6 1 590.03 540.17 36.36 o -10 6 1 3939.99 4242.05 94.52 o -9 6 1 705.82 672.79 39.98 o -8 6 1 3760.85 4146.66 88.71 o -7 6 1 1395.28 1454.98 64.43 o -6 6 1 5497.78 5823.08 92.60 o -5 6 1 9035.32 9193.20 109.51 o -4 6 1 866.21 867.63 32.83 o -2 6 1 1315.57 1391.51 22.90 o 0 6 1 26.03 43.63 9.81 o 2 6 1 539.92 663.36 61.65 o 3 6 1 30023.47 31669.80 191.77 o 5 6 1 9609.04 10048.63 114.05 o 6 6 1 2882.89 3028.87 67.31 o 7 6 1 2829.63 2890.33 69.01 o 8 6 1 2703.79 2961.59 74.81 o 9 6 1 1500.47 1355.70 57.59 o 10 6 1 1880.38 1866.66 63.27 o 11 6 1 268.51 282.85 28.26 o -10 7 1 28.73 14.84 11.97 o -9 7 1 2857.35 2906.49 82.35 o -8 7 1 116.80 123.21 20.11 o -7 7 1 4278.01 4583.98 97.82 o -6 7 1 1079.19 1102.45 54.00 o -5 7 1 5748.40 5919.30 94.07 o -4 7 1 130.22 121.68 7.92 o -3 7 1 2779.01 2445.04 31.83 o -2 7 1 7422.20 6762.59 161.52 o -1 7 1 463.09 520.52 22.19 o 0 7 1 316.40 387.00 26.77 o 1 7 1 531.24 534.15 16.60 o 2 7 1 5424.37 4666.38 56.99 o 3 7 1 2284.02 2447.50 86.68 o 4 7 1 750.74 878.21 25.81 o 5 7 1 4945.78 5032.58 87.55 o 6 7 1 140.95 140.86 21.23 o 7 7 1 4692.60 5031.75 103.50 o 8 7 1 392.02 373.91 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48.11 o -6 10 1 1480.91 1620.64 62.94 o -5 10 1 841.19 958.47 46.24 o -4 10 1 866.05 817.25 44.41 o -3 10 1 3802.39 3949.25 87.96 o -2 10 1 327.13 302.68 26.75 o -1 10 1 3040.43 2955.13 47.76 o 0 10 1 54.30 48.38 9.56 o 1 10 1 3994.74 3952.43 57.10 o 2 10 1 1075.79 874.60 194.48 o 3 10 1 3261.52 3183.79 79.71 o 4 10 1 857.34 947.33 49.93 o 5 10 1 835.66 778.52 41.68 o 6 10 1 2528.51 2574.95 78.30 o -4 11 1 5450.68 5177.36 109.90 o -3 11 1 1848.60 1654.09 60.38 o -2 11 1 4646.35 5086.67 102.85 o -1 11 1 88.91 88.36 11.29 o 0 11 1 7481.84 7614.41 394.87 o 1 11 1 23.74 32.78 8.15 o 2 11 1 6067.71 6153.55 115.35 o 3 11 1 2171.07 1935.41 64.15 o 4 11 1 6540.07 6698.10 127.44 o -2 12 1 1760.31 1733.19 60.42 o -1 12 1 8329.80 8640.53 143.57 o 0 12 1 43.88 26.46 11.13 o 1 12 1 6665.67 4687.46 97.58 o 2 12 1 754.54 817.92 41.82 o -9 0 2 13541.66 12809.06 109.67 o -8 0 2 5444.48 4863.62 58.31 o -7 0 2 25935.89 31829.84 149.05 o 1 0 2 3859.86 3743.10 77.51 o 2 0 2 104605.88 121202.66 465.11 o 3 0 2 19805.76 20013.11 73.34 o 4 0 2 27624.20 27722.26 338.92 o 6 0 2 4689.06 4362.02 33.83 o 7 0 2 19088.92 23264.05 120.72 o 8 0 2 4187.96 4924.56 58.71 o -9 1 2 692.65 543.64 27.92 o -7 1 2 11381.53 11311.62 588.83 o -6 1 2 7466.25 7946.99 55.27 o -5 1 2 10993.79 10697.65 111.58 o -4 1 2 7729.51 8051.73 62.24 o -3 1 2 18231.62 20171.18 282.53 o -2 1 2 233.15 280.97 10.46 o 1 1 2 30712.03 31904.50 89.30 o 2 1 2 122.11 181.05 18.20 o 3 1 2 15781.29 14255.21 78.03 o 4 1 2 9422.68 9736.93 366.73 o 9 1 2 570.25 317.49 20.23 o -9 2 2 3593.12 3825.30 66.30 o -8 2 2 2532.90 3230.88 58.49 o -7 2 2 5448.26 4003.14 36.71 o -6 2 2 1194.71 1128.42 61.33 o -4 2 2 23095.68 27359.22 78.42 o -3 2 2 4430.30 4153.43 28.32 o 1 2 2 4182.27 4653.53 67.79 o 3 2 2 3364.06 3704.30 21.39 o 4 2 2 25563.71 25515.66 132.34 o 6 2 2 232.63 178.81 16.93 o 7 2 2 6369.80 6585.65 244.96 o 8 2 2 2446.13 2507.73 51.78 o 9 2 2 4044.17 4576.59 71.53 o 10 2 2 2811.97 3097.27 74.09 o -10 3 2 5024.71 5405.53 97.92 o -9 3 2 88.69 105.40 16.28 o -8 3 2 7029.48 5804.42 84.52 o -7 3 2 119.57 93.14 16.68 o -6 3 2 3620.61 3697.59 61.08 o -4 3 2 1976.87 2070.89 40.36 o -2 3 2 673.53 649.28 40.14 o -1 3 2 1225.87 1534.10 66.78 o 0 3 2 0.76 29.00 4.46 o 1 3 2 341.47 459.76 7.47 o 2 3 2 1271.27 1367.85 101.35 o 4 3 2 1110.49 1174.12 26.09 o 5 3 2 2849.13 2960.78 51.05 o 6 3 2 2681.76 2461.49 51.15 o 7 3 2 470.51 492.46 25.50 o 8 3 2 5623.22 5352.80 81.00 o 9 3 2 138.12 149.32 17.48 o 10 3 2 3868.25 4384.61 85.53 o -10 4 2 55.17 44.20 13.08 o -9 4 2 6.44 36.05 11.65 o -8 4 2 1655.16 1832.55 51.09 o -7 4 2 856.17 844.61 41.56 o -6 4 2 266.12 260.94 21.25 o -5 4 2 483.42 533.72 25.51 o -4 4 2 5778.05 5182.55 257.11 o -3 4 2 2383.27 2008.33 17.77 o -2 4 2 2621.02 2840.73 44.37 o -1 4 2 571.36 605.64 42.98 o 0 4 2 308.59 384.94 21.63 o 1 4 2 225.81 257.33 34.38 o 2 4 2 3536.82 3323.09 34.27 o 3 4 2 1973.93 2242.84 123.85 o 4 4 2 6156.29 6011.18 73.99 o 5 4 2 227.07 248.30 19.81 o 6 4 2 875.32 903.12 34.05 o 7 4 2 421.07 478.79 31.57 o 8 4 2 2428.26 2407.00 57.86 o 9 4 2 49.54 67.41 14.92 o 10 4 2 219.02 182.16 20.52 o -11 5 2 392.74 359.17 27.31 o -10 5 2 1098.75 1113.46 46.20 o -9 5 2 1301.28 1301.45 52.50 o -8 5 2 3065.45 2870.97 65.74 o -7 5 2 2009.80 1967.98 53.83 o -6 5 2 4063.51 4216.59 72.86 o -5 5 2 144.03 130.99 17.08 o -4 5 2 8024.28 7995.96 259.04 o -3 5 2 2157.16 2431.88 107.23 o -2 5 2 2304.74 2441.70 45.92 o -1 5 2 779.76 672.45 19.96 o 0 5 2 27.10 61.54 11.45 o 1 5 2 1697.42 1388.94 33.09 o 2 5 2 2683.56 3068.71 142.07 o 3 5 2 3209.30 3489.02 140.03 o 4 5 2 6478.31 6193.72 32.91 o 5 5 2 24.44 51.69 13.80 o 6 5 2 3720.83 3880.03 70.06 o 7 5 2 692.96 648.29 38.48 o 8 5 2 1431.47 1585.57 66.75 o 9 5 2 406.34 473.24 32.83 o 10 5 2 628.19 633.30 36.93 o 11 5 2 99.31 50.27 12.13 o -10 6 2 227.48 177.93 22.19 o -9 6 2 3816.20 3826.74 87.27 o -8 6 2 998.15 933.42 46.36 o -7 6 2 3492.55 3739.00 78.09 o -6 6 2 9836.44 9760.59 120.34 o -5 6 2 682.90 724.86 33.93 o -4 6 2 210.08 189.12 6.13 o -3 6 2 215.72 195.25 12.50 o -2 6 2 9136.18 9015.90 74.95 o -1 6 2 16.19 24.36 5.43 o 1 6 2 7.31 36.80 6.05 o 2 6 2 9505.44 11466.86 475.77 o 3 6 2 42.21 48.94 4.50 o 4 6 2 115.47 144.13 18.89 o 5 6 2 646.81 644.17 32.48 o 6 6 2 11302.15 12277.79 135.56 o 7 6 2 2896.96 2987.12 71.69 o 8 6 2 230.27 257.70 26.11 o 9 6 2 3098.36 2847.66 77.12 o 10 6 2 465.03 483.90 32.99 o -9 7 2 29.05 39.57 15.32 o -8 7 2 6302.59 6512.78 120.89 o -7 7 2 787.40 759.30 42.25 o -6 7 2 8870.38 8962.22 121.22 o -5 7 2 6290.72 6273.28 95.50 o -4 7 2 8783.69 8451.17 436.19 o -3 7 2 21849.08 22369.05 168.46 o -2 7 2 4435.00 4617.39 340.21 o -1 7 2 23803.29 23887.71 788.64 o 0 7 2 77.36 82.53 8.83 o 2 7 2 3666.92 2932.27 46.89 o 4 7 2 10053.07 10257.84 183.47 o 5 7 2 5141.52 5652.40 93.00 o 6 7 2 9599.98 9845.14 126.96 o 7 7 2 591.61 626.40 38.70 o 8 7 2 9666.47 10701.38 163.56 o 9 7 2 132.09 182.18 23.70 o 10 7 2 2852.84 2668.54 79.56 o -9 8 2 10717.65 10849.72 181.57 o -8 8 2 1012.70 1094.93 51.71 o -7 8 2 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