#------------------------------------------------------------------------------ #$Date: 2021-03-06 12:55:04 +0200 (Sat, 06 Mar 2021) $ #$Revision: 262818 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560885.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_1560885 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7430 _cell_length_b 8.9440 _cell_length_c 12.9980 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6996 _cod_data_source_file 2gd370d2-1b.fcf _cod_data_source_block 2gd370d2-1b _shelx_title ' 2Gd370d2-1b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.32 _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 7 0 0 7046.04 7239.01 82.94 o 8 0 0 8220.46 9214.10 94.50 o 9 0 0 4222.32 3705.11 62.17 o 2 1 0 1368.92 1028.22 8.83 o 3 1 0 10385.30 10535.48 193.29 o 5 1 0 14300.42 14107.97 110.22 o 7 1 0 5433.99 5345.73 249.35 o 9 1 0 6.61 32.42 10.01 o 0 2 0 136.42 223.75 7.34 o 1 2 0 4094.55 4543.00 45.47 o 3 2 0 9409.30 8962.26 96.49 o 4 2 0 502.95 507.13 5.58 o 6 2 0 1241.99 988.97 57.72 o 8 2 0 8034.38 8874.84 111.98 o 9 2 0 7910.79 8734.98 115.72 o 10 2 0 8.34 18.73 9.07 o 1 3 0 9502.06 9712.56 222.99 o 2 3 0 155.06 221.02 16.21 o 3 3 0 7361.63 7136.42 81.68 o 4 3 0 1136.78 1323.36 38.38 o 5 3 0 2127.63 1804.25 48.28 o 6 3 0 2184.69 2052.82 54.54 o 7 3 0 7059.34 6847.43 100.44 o 8 3 0 3273.25 3193.46 71.85 o 9 3 0 2868.00 2689.48 72.60 o 10 3 0 1931.00 2024.84 62.89 o 1 4 0 269.11 400.99 29.56 o 2 4 0 11.24 90.57 13.99 o 3 4 0 928.66 958.46 20.15 o 4 4 0 14772.96 16015.69 142.90 o 5 4 0 1023.07 1029.30 39.23 o 6 4 0 10625.31 10516.71 126.80 o 7 4 0 304.90 366.93 29.21 o 8 4 0 1330.02 1355.42 52.56 o 9 4 0 208.56 218.28 24.99 o 10 4 0 529.76 596.28 40.88 o 11 4 0 174.51 160.46 22.08 o 1 5 0 31071.64 30333.44 147.51 o 2 5 0 1148.90 1072.08 36.45 o 3 5 0 4039.35 4268.47 73.87 o 4 5 0 3119.19 2866.89 64.79 o 5 5 0 4430.86 4249.39 82.29 o 6 5 0 1358.48 1569.27 54.76 o 7 5 0 2242.52 2349.03 68.76 o 8 5 0 324.35 337.69 30.57 o 9 5 0 10.05 28.23 13.43 o 10 5 0 44.43 38.49 14.88 o 11 5 0 91.95 84.61 17.71 o 0 6 0 1711.28 1534.99 39.77 o 1 6 0 111.11 143.53 25.08 o 2 6 0 203.14 210.11 14.57 o 3 6 0 141.27 166.23 17.79 o 4 6 0 19871.74 20415.57 184.46 o 5 6 0 1843.10 1940.47 62.22 o 6 6 0 698.31 706.31 41.44 o 7 6 0 3806.94 3841.20 91.77 o 8 6 0 2406.79 2264.30 73.13 o 9 6 0 4986.93 5383.67 116.46 o 10 6 0 550.64 542.01 41.48 o 1 7 0 4884.89 4950.79 54.13 o 2 7 0 6362.06 5432.17 419.34 o 3 7 0 4762.65 4944.05 49.48 o 4 7 0 18677.88 21558.19 1181.59 o 5 7 0 167.30 179.40 24.39 o 6 7 0 17073.67 18203.46 203.14 o 7 7 0 148.32 135.81 23.02 o 8 7 0 14404.50 16086.12 204.11 o 9 7 0 278.08 397.76 37.41 o 0 8 0 12237.33 12827.98 133.54 o 1 8 0 214.89 209.87 37.07 o 3 8 0 156.85 175.71 22.17 o 4 8 0 9857.37 9936.79 143.54 o 5 8 0 2623.83 2799.87 80.32 o 6 8 0 14071.21 13441.48 177.88 o 7 8 0 4676.97 4772.24 114.62 o 8 8 0 853.91 937.70 54.22 o 2 9 0 2515.99 2402.70 78.41 o 3 9 0 19991.05 18738.92 201.83 o 4 9 0 6365.70 6431.25 121.83 o 5 9 0 4498.50 4067.43 101.38 o 6 9 0 6362.15 6594.71 133.77 o 7 9 0 389.72 410.17 39.83 o 0 10 0 11867.60 10909.81 142.51 o 1 10 0 130.08 152.15 24.22 o 2 10 0 83.59 171.94 32.04 o 3 10 0 669.36 685.82 43.90 o 4 10 0 4148.94 4562.94 106.92 o 5 10 0 2102.55 2148.50 77.05 o 6 10 0 82.58 107.88 28.40 o 1 11 0 7842.27 6730.94 120.63 o 2 11 0 654.98 814.21 47.24 o 3 11 0 1448.12 1593.04 66.63 o 4 11 0 2246.47 2477.09 84.31 o 1 12 0 14.06 20.01 12.92 o 2 12 0 1864.55 1627.13 65.07 o 3 12 0 147.79 134.86 22.76 o -9 1 1 3514.81 2757.72 63.28 o -8 1 1 1086.70 939.95 69.16 o -7 1 1 6658.25 7345.95 68.05 o -6 1 1 35.41 41.36 6.08 o -5 1 1 7906.85 7948.48 78.34 o -4 1 1 130.03 116.57 6.02 o -3 1 1 8742.55 9051.01 70.93 o -2 1 1 2019.38 2280.83 117.98 o 1 1 1 10.94 47.13 5.94 o 2 1 1 1854.19 1881.09 28.94 o 4 1 1 320.48 348.18 13.74 o 5 1 1 8566.89 8344.84 83.38 o 6 1 1 192.41 225.06 26.63 o 7 1 1 8693.98 9331.42 144.35 o 8 1 1 1426.29 1353.05 84.98 o 9 1 1 5246.19 5624.35 86.64 o -10 2 1 5870.05 4932.00 92.35 o -9 2 1 53.72 69.72 15.31 o -8 2 1 4792.19 4893.42 82.95 o -7 2 1 1340.01 1345.60 43.49 o -6 2 1 5857.60 6068.78 82.94 o -4 2 1 3013.67 2934.23 50.72 o 0 2 1 49.38 55.93 3.52 o 2 2 1 1100.98 1012.38 20.16 o 3 2 1 2146.86 1698.26 61.84 o 5 2 1 12705.42 12814.66 55.87 o 8 2 1 3814.00 3852.89 76.06 o 9 2 1 13.38 14.71 9.15 o 10 2 1 3851.90 3550.60 81.94 o -10 3 1 128.90 110.81 18.14 o -9 3 1 12119.00 11436.41 141.99 o -8 3 1 178.88 180.44 24.22 o -7 3 1 14404.46 18107.29 166.17 o -6 3 1 15527.61 14468.42 137.77 o -5 3 1 15446.11 16103.01 141.45 o -4 3 1 4934.12 4992.82 72.19 o -1 3 1 818.10 744.01 38.65 o 0 3 1 26415.66 26101.17 221.72 o 1 3 1 292.72 293.60 10.24 o 3 3 1 12433.85 13497.65 114.23 o 4 3 1 7429.86 6955.08 85.04 o 5 3 1 15816.06 16023.19 140.33 o 6 3 1 13211.50 15104.50 143.75 o 7 3 1 11757.74 12266.11 136.41 o 8 3 1 700.66 750.03 36.81 o 9 3 1 10483.37 11407.33 144.06 o 10 3 1 22.41 18.90 11.03 o -11 4 1 2118.35 1261.04 52.64 o -10 4 1 9421.08 9808.43 153.87 o -9 4 1 51.31 54.15 14.88 o -8 4 1 11137.12 13098.69 157.54 o -7 4 1 1928.21 1868.78 58.08 o -6 4 1 14871.26 17107.13 162.02 o -5 4 1 10889.97 11116.96 122.60 o -4 4 1 9057.97 8658.42 103.42 o -2 4 1 2969.28 2867.61 54.92 o -1 4 1 47119.16 47392.31 223.47 o 1 4 1 42870.46 36671.31 154.25 o 2 4 1 3385.50 3626.58 72.12 o 4 4 1 6712.29 5790.10 83.51 o 5 4 1 10429.14 10538.17 120.85 o 6 4 1 17803.70 19507.62 174.97 o 7 4 1 280.40 199.54 23.64 o 8 4 1 12390.78 13404.56 158.41 o 9 4 1 121.03 117.49 21.05 o 10 4 1 12996.02 15246.42 192.41 o 11 4 1 1802.88 1609.61 60.68 o -11 5 1 5065.39 5285.16 115.45 o -10 5 1 407.17 397.69 33.06 o -9 5 1 8028.16 8490.99 137.68 o -8 5 1 2110.85 2253.81 70.23 o -7 5 1 11661.17 12505.69 155.70 o -6 5 1 544.03 573.36 37.82 o -5 5 1 7637.70 6906.79 103.19 o -4 5 1 22282.04 23036.07 186.49 o -3 5 1 8799.06 8849.53 107.92 o -1 5 1 118.32 158.71 10.29 o 1 5 1 489.75 507.80 45.75 o 2 5 1 21879.95 21308.88 163.76 o 4 5 1 14494.66 13735.51 140.27 o 5 5 1 8415.25 9617.77 123.23 o 6 5 1 2527.38 2514.07 67.10 o 7 5 1 14894.29 15288.92 172.40 o 8 5 1 2366.44 2306.86 71.42 o 9 5 1 8340.67 7270.46 133.33 o 10 5 1 219.59 259.87 29.62 o 11 5 1 5454.83 4933.68 113.25 o -10 6 1 3736.27 3648.74 94.88 o -9 6 1 658.27 673.38 44.33 o -8 6 1 3863.57 4064.67 97.86 o -7 6 1 1372.63 1497.08 60.13 o -6 6 1 5444.64 5190.29 100.86 o -5 6 1 8673.64 8898.71 127.32 o -4 6 1 851.20 901.19 19.85 o -3 6 1 23946.90 28255.66 648.35 o -2 6 1 1290.43 1350.26 44.04 o 0 6 1 29.37 35.91 7.48 o 2 6 1 549.95 558.61 46.40 o 4 6 1 1641.10 1774.40 55.64 o 5 6 1 9338.06 10503.49 138.87 o 6 6 1 2867.27 2989.02 79.27 o 7 6 1 2660.16 2774.78 79.91 o 8 6 1 2686.70 3109.80 86.78 o 9 6 1 1372.60 1530.76 62.75 o 10 6 1 1819.63 2199.79 77.21 o 11 6 1 243.49 242.15 32.18 o -10 7 1 29.52 16.94 12.66 o -9 7 1 2779.49 2851.01 88.36 o -8 7 1 111.86 150.34 26.70 o -7 7 1 4190.91 4729.42 108.52 o -6 7 1 1097.98 1009.80 49.58 o -5 7 1 5409.92 5260.72 103.80 o -4 7 1 125.89 142.69 18.49 o -3 7 1 2677.89 2551.08 157.36 o -2 7 1 7189.23 5657.80 71.94 o -1 7 1 478.28 439.48 46.73 o 0 7 1 325.43 393.21 53.72 o 1 7 1 471.63 445.10 34.30 o 2 7 1 5149.41 4815.53 66.21 o 3 7 1 2247.38 2531.97 35.96 o 4 7 1 702.07 634.03 102.12 o 5 7 1 4885.95 4852.67 99.54 o 6 7 1 149.66 174.59 25.93 o 7 7 1 4416.65 4997.08 110.09 o 8 7 1 380.47 366.07 33.75 o 9 7 1 3889.24 3879.77 105.10 o 10 7 1 46.82 58.51 19.93 o -9 8 1 12.45 32.84 17.79 o -8 8 1 363.48 383.32 37.08 o -7 8 1 7.98 8.81 11.97 o -6 8 1 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3401.22 3486.09 70.39 o -5 3 2 1960.43 1869.96 17.14 o -4 3 2 1976.57 1881.39 25.51 o -2 3 2 695.05 789.82 44.56 o -1 3 2 1206.74 1370.89 57.06 o 0 3 2 0.41 29.21 3.60 o 1 3 2 348.35 496.04 28.93 o 2 3 2 1263.58 1298.17 27.50 o 3 3 2 8989.04 11338.56 472.58 o 4 3 2 1124.05 1227.27 71.39 o 5 3 2 2758.13 2939.25 60.89 o 6 3 2 2688.85 2876.58 64.48 o 7 3 2 454.28 458.85 29.14 o 8 3 2 5315.72 5358.54 95.32 o 9 3 2 137.08 139.57 22.16 o 10 3 2 3704.70 3598.69 84.99 o -11 4 2 14.17 13.00 9.24 o -10 4 2 51.00 49.10 17.19 o -9 4 2 14.57 17.45 12.74 o -8 4 2 1568.55 1672.46 58.38 o -7 4 2 869.65 934.85 43.37 o -6 4 2 274.88 290.61 26.89 o -5 4 2 448.69 507.29 28.64 o -4 4 2 5702.67 5135.13 33.76 o -2 4 2 2694.84 2911.55 50.18 o -1 4 2 560.64 679.38 57.48 o 0 4 2 356.75 388.11 11.32 o 1 4 2 230.11 306.05 43.48 o 3 4 2 1924.49 1922.42 16.55 o 4 4 2 6038.44 6215.01 59.14 o 5 4 2 257.82 285.49 25.87 o 6 4 2 878.89 801.42 38.23 o 7 4 2 420.73 500.55 35.91 o 8 4 2 2397.16 2264.25 66.70 o 9 4 2 49.95 72.03 19.25 o 10 4 2 209.47 183.60 23.45 o 11 4 2 86.03 95.65 16.34 o -11 5 2 380.65 373.90 32.11 o -10 5 2 1189.75 1216.78 56.09 o -9 5 2 1307.61 1377.97 58.36 o -8 5 2 2957.72 2978.95 78.86 o -7 5 2 1979.47 1940.15 64.88 o -6 5 2 4164.62 4585.56 91.77 o -5 5 2 124.45 140.27 20.97 o -4 5 2 8051.03 7505.80 47.22 o -2 5 2 2258.85 2940.69 104.41 o -1 5 2 781.28 720.31 44.89 o 0 5 2 22.03 48.45 8.55 o 1 5 2 1761.34 1849.22 119.23 o 2 5 2 2705.02 2933.03 29.52 o 5 5 2 24.05 17.79 9.58 o 6 5 2 3619.58 3619.45 81.88 o 7 5 2 695.56 666.78 41.61 o 8 5 2 1489.06 1498.58 58.43 o 9 5 2 412.28 472.00 38.55 o 10 5 2 600.15 543.76 40.03 o 11 5 2 125.03 104.64 19.77 o -10 6 2 249.04 250.81 30.39 o -9 6 2 3845.64 3778.52 95.76 o -8 6 2 1037.38 957.18 49.64 o -7 6 2 3321.93 3524.25 89.93 o -6 6 2 9954.43 9972.95 141.53 o -5 6 2 679.76 789.36 42.48 o -4 6 2 228.08 203.95 28.64 o -3 6 2 240.19 211.06 22.74 o -2 6 2 9000.58 9256.63 85.27 o -1 6 2 19.28 32.31 12.02 o 1 6 2 8.71 38.40 12.44 o 2 6 2 9281.50 10587.86 118.36 o 3 6 2 48.61 51.63 5.43 o 4 6 2 110.56 120.67 5.12 o 5 6 2 613.10 611.97 37.66 o 6 6 2 10946.71 12711.74 159.33 o 7 6 2 2998.63 2820.35 81.06 o 8 6 2 252.34 269.94 30.91 o 9 6 2 3138.26 3348.48 92.49 o 10 6 2 518.37 523.44 38.73 o -9 7 2 35.33 67.58 20.19 o -8 7 2 6011.84 5998.04 122.16 o -7 7 2 752.34 777.03 47.70 o -6 7 2 8530.72 8712.29 137.18 o -5 7 2 6165.97 6941.50 117.38 o -4 7 2 8616.87 8816.04 499.71 o -3 7 2 21367.31 25338.66 474.41 o 0 7 2 80.31 83.39 23.79 o 2 7 2 3602.81 3374.34 231.68 o 4 7 2 9699.41 8082.55 65.87 o 5 7 2 5153.30 5734.07 108.21 o 6 7 2 9553.22 10429.42 152.13 o 7 7 2 539.53 553.78 42.77 o 8 7 2 8954.09 10071.21 158.88 o 9 7 2 125.47 199.20 26.95 o -8 8 2 1052.52 1139.16 58.89 o -7 8 2 8111.44 7524.21 137.71 o -6 8 2 671.52 792.46 49.14 o -5 8 2 5854.16 6803.44 123.76 o -4 8 2 13052.09 13201.79 166.07 o -3 8 2 1158.28 1139.43 49.52 o -2 8 2 3053.60 3094.49 373.46 o -1 8 2 1186.50 1141.70 30.15 o 0 8 2 16156.05 15752.36 1517.92 o 1 8 2 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