#------------------------------------------------------------------------------ #$Date: 2021-03-06 12:34:22 +0200 (Sat, 06 Mar 2021) $ #$Revision: 262806 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560873.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_1560873 _cell_angle_alpha 90.000 _cell_angle_beta 90.183 _cell_angle_gamma 90.000 _cell_length_a 8.7511 _cell_length_b 8.8783 _cell_length_c 12.8967 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6945 _cod_data_source_file 2gd340d-a.fcf _cod_data_source_block 2gd340d-a _shelx_title ' 2Gd340d-a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.30 _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 4 0 0 71540.16 70761.20 307.25 o 5 0 0 11520.65 11705.83 226.55 o 7 0 0 7075.43 8136.61 67.29 o 8 0 0 7435.27 9260.65 76.52 o 9 0 0 4453.63 3539.20 31.88 o 2 1 0 1399.68 1305.77 8.36 o 3 1 0 10188.25 10558.44 184.39 o 4 1 0 12017.38 13859.23 61.33 o 5 1 0 14159.72 15751.32 73.19 o 7 1 0 5709.33 5792.13 47.71 o 8 1 0 20478.96 22561.54 629.19 o 9 1 0 11.79 40.39 6.35 o 0 2 0 131.29 309.10 5.66 o 2 2 0 39402.27 39124.07 167.80 o 3 2 0 9385.67 9141.75 96.82 o 4 2 0 573.01 558.44 7.36 o 5 2 0 18377.12 20406.90 623.64 o 8 2 0 7729.53 8964.93 75.91 o 9 2 0 7636.66 7434.54 103.97 o 10 2 0 4.70 22.46 4.88 o 1 3 0 9537.96 10490.28 49.08 o 2 3 0 159.68 242.58 42.59 o 3 3 0 7376.27 6279.11 32.93 o 4 3 0 1139.47 1219.19 13.09 o 5 3 0 2159.10 1995.00 15.07 o 6 3 0 2269.14 2378.60 27.00 o 7 3 0 6666.47 6056.78 53.19 o 9 3 0 2749.33 2761.63 41.36 o 10 3 0 2253.23 2191.88 34.07 o 0 4 0 10.13 148.60 28.39 o 1 4 0 289.50 370.09 4.20 o 2 4 0 6.90 147.59 33.31 o 4 4 0 14880.88 16196.80 77.67 o 5 4 0 1084.92 1153.84 11.66 o 6 4 0 10246.15 10165.31 85.85 o 7 4 0 348.99 325.56 39.34 o 8 4 0 1375.45 1379.54 46.96 o 9 4 0 185.07 181.23 16.20 o 10 4 0 532.83 660.99 55.01 o 11 4 0 166.11 179.66 10.12 o 1 5 0 31231.73 29917.36 485.17 o 2 5 0 1106.00 1295.97 18.11 o 4 5 0 3042.88 3266.03 22.39 o 5 5 0 4486.94 5247.39 50.92 o 6 5 0 1470.94 1405.70 46.74 o 7 5 0 2103.49 2305.41 76.65 o 8 5 0 328.01 362.69 31.85 o 9 5 0 32.15 57.07 10.81 o 10 5 0 50.68 49.81 4.74 o 11 5 0 73.22 55.12 11.58 o 0 6 0 1815.86 2198.70 15.18 o 2 6 0 272.52 294.21 13.00 o 3 6 0 142.64 167.10 12.51 o 5 6 0 1980.89 1988.09 65.68 o 6 6 0 674.07 732.78 25.82 o 7 6 0 3982.36 4057.78 39.54 o 8 6 0 2468.52 2685.36 44.19 o 9 6 0 4909.69 5149.40 75.29 o 10 6 0 591.04 512.22 23.35 o 1 7 0 4524.92 4615.97 236.46 o 3 7 0 4783.38 5043.40 31.16 o 5 7 0 216.57 220.09 30.10 o 6 7 0 17143.54 18750.14 155.81 o 7 7 0 190.80 208.53 21.01 o 8 7 0 14827.29 16970.43 234.70 o 9 7 0 338.46 308.36 15.44 o 0 8 0 12716.07 11952.95 99.74 o 1 8 0 221.64 188.34 16.17 o 2 8 0 43011.37 36248.36 1174.23 o 3 8 0 159.63 139.83 17.52 o 4 8 0 10105.18 12186.34 103.73 o 5 8 0 2633.51 2422.99 40.15 o 6 8 0 14021.09 16285.45 225.12 o 7 8 0 4711.35 5346.14 78.10 o 8 8 0 761.12 783.18 20.71 o 2 9 0 2725.22 3830.71 34.60 o 3 9 0 19854.02 26536.84 558.84 o 4 9 0 6581.19 7167.19 102.45 o 5 9 0 4525.69 6007.17 86.75 o 6 9 0 6569.47 7075.20 101.38 o 7 9 0 427.81 391.19 12.44 o 0 10 0 12213.01 10693.64 148.30 o 1 10 0 132.46 202.67 46.69 o 2 10 0 109.98 133.57 23.73 o 3 10 0 714.53 828.65 68.63 o 4 10 0 4695.09 5397.01 78.65 o 5 10 0 2258.40 2186.43 49.89 o 6 10 0 79.78 108.29 6.14 o 2 11 0 609.05 532.09 14.89 o 3 11 0 1612.63 2022.19 46.25 o 4 11 0 2400.42 2644.22 59.47 o 1 12 0 11.67 22.32 3.42 o 2 12 0 2129.13 2847.92 63.41 o 3 12 0 125.80 102.66 6.42 o -9 1 1 3397.03 3218.50 30.24 o -8 1 1 1471.94 1504.93 222.43 o -7 1 1 6594.41 5202.59 43.23 o -6 1 1 42.32 47.11 20.93 o -5 1 1 8006.82 7418.76 34.50 o -4 1 1 105.05 166.74 35.05 o -1 1 1 5.45 56.56 6.94 o 0 1 1 7490.29 4722.38 21.89 o 1 1 1 10.21 52.08 4.58 o 3 1 1 10476.22 11919.68 125.41 o 4 1 1 342.83 346.68 7.84 o 5 1 1 8494.85 8431.04 87.65 o 6 1 1 205.91 252.15 3.18 o 7 1 1 9107.80 9834.17 109.36 o 8 1 1 1835.23 1557.75 109.42 o 9 1 1 5434.66 6627.37 57.38 o -10 2 1 6326.50 5623.68 81.21 o -9 2 1 90.94 91.21 16.40 o -8 2 1 5046.96 3595.78 33.73 o -7 2 1 1053.76 876.10 64.77 o -4 2 1 3110.71 3215.71 14.46 o -2 2 1 2181.11 2198.36 97.30 o -1 2 1 35310.04 39501.74 173.48 o 0 2 1 58.73 87.58 9.46 o 1 2 1 38655.97 39960.54 690.72 o 6 2 1 4306.08 4487.32 127.72 o 7 2 1 5968.93 5206.56 101.44 o 8 2 1 3622.22 3574.55 33.43 o 9 2 1 16.05 56.85 11.93 o 10 2 1 3747.14 3011.90 44.62 o -9 3 1 12284.50 16256.78 223.28 o -8 3 1 288.00 248.46 30.11 o -7 3 1 15263.87 16644.97 136.64 o -6 3 1 15516.72 16232.29 78.69 o -5 3 1 15263.44 14801.78 72.76 o -4 3 1 4516.79 4143.40 24.18 o -1 3 1 949.11 933.65 6.42 o 0 3 1 26406.94 27553.56 761.35 o 1 3 1 253.35 258.07 21.45 o 4 3 1 7305.38 7975.04 41.00 o 5 3 1 16406.63 17037.86 81.23 o 6 3 1 12912.64 11212.93 58.79 o 7 3 1 12053.66 10638.69 89.46 o 9 3 1 10873.42 14124.32 194.59 o 10 3 1 11.07 34.67 6.77 o -11 4 1 2324.89 1975.90 46.15 o -10 4 1 9345.10 9874.34 138.20 o -9 4 1 116.04 100.85 18.42 o -8 4 1 10930.21 11670.52 105.22 o -7 4 1 2193.85 2277.69 74.40 o -6 4 1 15331.37 16581.91 136.64 o -5 4 1 11129.21 10494.78 53.94 o -4 4 1 9369.17 8874.85 46.05 o -3 4 1 28032.71 26191.67 120.86 o -2 4 1 2967.99 2792.75 17.67 o -1 4 1 47443.06 48245.02 211.30 o 2 4 1 3402.71 3522.99 21.75 o 3 4 1 30392.04 29384.68 92.57 o 4 4 1 6475.05 7002.47 38.09 o 5 4 1 10534.82 10484.25 53.99 o 6 4 1 18221.04 19108.16 156.39 o 7 4 1 316.00 388.45 46.67 o 8 4 1 12154.88 12166.36 102.66 o 9 4 1 179.67 199.30 22.20 o 10 4 1 13554.78 13755.74 191.04 o 11 4 1 1949.11 1953.73 44.61 o -11 5 1 5140.79 4687.18 101.81 o -10 5 1 465.97 613.89 16.84 o -9 5 1 8188.99 6357.50 90.86 o -8 5 1 1965.60 2002.92 35.04 o -7 5 1 11806.53 12218.27 103.50 o -6 5 1 471.06 436.61 55.94 o -5 5 1 7547.07 7764.69 67.08 o -1 5 1 105.67 165.28 8.86 o 4 5 1 13715.32 9589.34 42.33 o 5 5 1 8928.21 9128.72 78.54 o 6 5 1 2854.92 2889.68 93.99 o 7 5 1 15913.02 16079.53 133.89 o 8 5 1 2199.76 2150.02 36.48 o 9 5 1 8708.45 10981.96 153.20 o 10 5 1 243.22 218.05 8.73 o 11 5 1 5859.14 5196.94 112.46 o -10 6 1 4077.74 5408.47 117.47 o -9 6 1 621.11 537.24 45.10 o -8 6 1 4084.27 3867.48 58.60 o -7 6 1 1295.07 1321.93 44.62 o -6 6 1 5812.58 6449.29 58.13 o -5 6 1 8846.52 11394.71 96.57 o -4 6 1 827.90 822.97 52.72 o 0 6 1 47.59 65.12 14.23 o 2 6 1 527.26 570.76 6.37 o 3 6 1 29850.05 30265.36 133.84 o 4 6 1 1750.18 1496.12 83.27 o 5 6 1 9588.53 9514.15 81.70 o 6 6 1 2635.17 2899.75 502.21 o 7 6 1 2862.70 2897.20 501.86 o 8 6 1 2582.42 2766.30 42.59 o 9 6 1 1515.44 1627.39 28.14 o 10 6 1 1813.05 1859.69 43.05 o -10 7 1 35.40 33.63 4.46 o -9 7 1 3007.46 2879.83 64.48 o -8 7 1 101.25 108.09 19.75 o -7 7 1 4355.11 4829.87 70.53 o -6 7 1 1369.33 1585.57 52.85 o -5 7 1 5870.14 6251.75 56.56 o -4 7 1 125.02 137.69 12.14 o -2 7 1 7578.88 5743.44 48.73 o -1 7 1 444.91 621.43 172.42 o 1 7 1 556.90 580.74 51.92 o 3 7 1 2379.68 2247.38 385.44 o 4 7 1 898.63 735.91 134.64 o 5 7 1 5013.10 4741.07 44.84 o 6 7 1 153.22 92.70 13.96 o 7 7 1 5006.77 4464.66 68.80 o 8 7 1 347.99 370.77 31.78 o 9 7 1 4484.63 4842.41 105.55 o -9 8 1 4.06 8.02 2.72 o -8 8 1 354.94 379.63 11.94 o -7 8 1 6.15 16.74 4.81 o -6 8 1 67.98 45.42 8.86 o -5 8 1 11.80 28.04 5.86 o -4 8 1 225.40 265.90 32.33 o -3 8 1 260.41 298.23 36.18 o -2 8 1 30.66 44.43 5.23 o -1 8 1 257.37 303.66 36.39 o 0 8 1 15.41 29.01 15.38 o 1 8 1 375.77 412.21 41.10 o 2 8 1 215.12 204.82 59.11 o 3 8 1 1070.67 586.43 19.56 o 4 8 1 31.44 39.49 7.95 o 5 8 1 31.45 55.32 11.02 o 6 8 1 565.47 496.02 45.73 o 7 8 1 53.01 53.23 11.93 o 8 8 1 437.19 457.94 15.72 o -7 9 1 358.26 319.49 11.32 o -6 9 1 316.27 369.33 31.50 o -5 9 1 528.38 396.79 40.13 o -4 9 1 17.56 39.41 7.74 o -3 9 1 340.38 379.76 32.07 o -2 9 1 1625.89 1054.42 95.07 o -1 9 1 21.07 30.58 10.25 o 0 9 1 893.45 626.94 22.06 o 1 9 1 145.45 155.91 13.54 o 2 9 1 500.37 762.41 149.96 o 3 9 1 45.79 63.21 12.07 o 4 9 1 22.65 48.07 10.53 o 5 9 1 558.12 506.81 42.65 o 6 9 1 67.04 57.07 11.02 o 7 9 1 1097.76 1165.00 29.70 o -6 10 1 1453.06 1462.98 35.07 o -5 10 1 798.09 586.42 16.93 o -4 10 1 881.37 897.46 74.41 o -3 10 1 3436.26 2936.53 44.63 o -2 10 1 311.57 461.05 38.69 o 0 10 1 74.56 52.39 24.07 o 1 10 1 3633.52 4226.27 60.83 o 2 10 1 1136.06 951.87 78.63 o 3 10 1 2928.87 2549.88 39.67 o 4 10 1 835.86 803.16 76.15 o 5 10 1 768.84 978.42 24.84 o 6 10 1 2625.14 3486.65 77.27 o -4 11 1 4895.58 4446.63 97.23 o -3 11 1 1795.82 2728.97 61.17 o -2 11 1 4261.11 3191.05 70.33 o -1 11 1 100.90 119.79 15.14 o 1 11 1 21.56 38.43 5.35 o 2 11 1 5965.38 8185.10 174.87 o 3 11 1 2179.24 2596.81 58.16 o 4 11 1 6187.92 9187.93 196.36 o -2 12 1 1883.48 1855.88 42.77 o -1 12 1 8163.56 9056.47 193.33 o 1 12 1 6334.95 7234.86 154.99 o 2 12 1 667.10 821.89 20.91 o -9 0 2 13394.75 16845.82 139.59 o -8 0 2 5102.52 4554.31 39.62 o -7 0 2 26979.64 36621.55 291.60 o -6 0 2 1289.46 1406.46 16.88 o -4 0 2 27221.11 41195.08 698.12 o -3 0 2 23373.49 24761.05 1036.31 o -2 0 2 83963.98 88169.77 8728.12 o -1 0 2 4512.20 5685.22 52.23 o 2 0 2 106850.48 123308.70 12341.28 o 3 0 2 19764.04 21320.28 121.01 o 4 0 2 27349.62 29339.61 177.09 o 5 0 2 30576.33 32004.84 100.49 o 6 0 2 5073.99 2795.55 17.13 o 7 0 2 18466.33 18638.50 150.34 o 8 0 2 4200.65 4712.74 41.01 o 9 0 2 10113.55 9131.62 76.52 o -9 1 2 637.61 790.42 27.07 o -7 1 2 11401.22 10085.56 81.74 o -5 1 2 11100.07 11012.57 53.08 o 0 1 2 8.62 82.36 8.39 o 2 1 2 139.03 156.55 11.26 o 4 1 2 9782.13 10149.22 46.28 o 5 1 2 9999.41 9808.35 55.13 o 6 1 2 10126.97 10854.06 52.98 o 7 1 2 9303.03 8015.99 65.50 o 8 1 2 16492.54 15583.54 238.02 o -9 2 2 3804.88 4157.47 59.72 o -8 2 2 2312.15 2005.61 66.23 o -7 2 2 5694.76 6164.54 36.49 o -3 2 2 4680.16 4250.52 16.63 o 0 2 2 144625.83 110354.36 17443.83 o 1 2 2 4137.53 4292.61 21.80 o 5 2 2 12880.65 11773.32 192.42 o 6 2 2 189.77 194.73 34.52 o 7 2 2 6553.75 6453.82 38.17 o 8 2 2 2252.58 2899.65 94.07 o 9 2 2 4120.08 3586.02 54.47 o 10 2 2 3225.62 3134.25 45.93 o -10 3 2 4946.60 4316.60 62.66 o -9 3 2 112.63 92.61 18.28 o -7 3 2 155.61 127.62 23.04 o -6 3 2 3581.47 3718.12 23.92 o -5 3 2 1838.99 1776.52 14.05 o -2 3 2 674.76 591.90 7.58 o 0 3 2 1.01 22.06 3.91 o 1 3 2 263.20 486.29 20.22 o 2 3 2 1356.54 1235.88 9.97 o 4 3 2 1126.96 1108.05 10.34 o 5 3 2 2901.82 2749.83 40.75 o 6 3 2 2763.82 2835.69 21.47 o 7 3 2 759.83 635.81 22.41 o 9 3 2 189.42 206.16 19.27 o 10 3 2 3672.88 3838.17 56.62 o -11 4 2 17.96 19.74 3.84 o -10 4 2 67.94 73.61 14.65 o -9 4 2 19.10 16.04 4.95 o -8 4 2 1569.10 1782.78 58.94 o -7 4 2 912.41 866.77 29.64 o -6 4 2 225.95 233.62 31.36 o -5 4 2 501.09 544.91 8.12 o -4 4 2 5243.30 5069.81 134.55 o -3 4 2 2436.41 2200.58 15.77 o -2 4 2 2781.89 2163.01 12.13 o 1 4 2 181.54 258.66 3.63 o 2 4 2 3940.13 4800.32 92.91 o 3 4 2 1934.03 2161.42 11.68 o 5 4 2 251.14 261.56 5.87 o 6 4 2 965.69 940.91 31.91 o 7 4 2 405.32 444.95 53.47 o 8 4 2 2381.12 3017.34 30.46 o 9 4 2 51.77 70.40 13.54 o 10 4 2 282.91 225.35 28.49 o 11 4 2 103.26 112.91 6.00 o -11 5 2 481.35 396.20 11.88 o -10 5 2 1011.87 998.27 24.51 o -9 5 2 1427.76 1576.41 26.38 o -8 5 2 3172.18 3057.83 46.95 o -7 5 2 2163.05 1926.73 63.49 o -6 5 2 4073.18 3991.48 38.30 o -5 5 2 189.47 228.90 27.86 o -4 5 2 8164.39 7862.67 43.16 o -2 5 2 2280.04 2335.25 36.63 o -1 5 2 694.11 499.31 6.66 o 0 5 2 38.30 62.73 8.31 o 2 5 2 2745.73 3276.45 18.06 o 3 5 2 3231.94 3127.29 16.46 o 5 5 2 28.53 88.88 13.33 o 6 5 2 3523.13 3292.33 34.15 o 7 5 2 561.34 609.17 30.91 o 8 5 2 1372.52 1599.13 26.67 o 9 5 2 394.98 368.34 31.30 o 10 5 2 547.60 729.90 22.58 o 11 5 2 98.42 85.55 5.09 o -10 6 2 233.07 177.96 23.18 o -9 6 2 4104.42 4443.81 65.70 o -8 6 2 1025.96 996.08 82.31 o -7 6 2 3577.44 3420.03 50.95 o -6 6 2 9089.16 9414.71 81.59 o -5 6 2 682.80 554.74 19.88 o -4 6 2 262.49 241.11 53.17 o -3 6 2 251.62 254.07 6.99 o -1 6 2 23.84 35.40 4.84 o 1 6 2 18.62 34.41 4.89 o 3 6 2 49.26 52.25 11.25 o 4 6 2 102.99 133.98 38.95 o 5 6 2 614.27 553.01 19.80 o 6 6 2 11009.52 11511.16 98.41 o 7 6 2 2720.85 3165.69 47.65 o 8 6 2 172.42 196.50 21.36 o 9 6 2 3129.96 2959.46 45.61 o 10 6 2 488.54 567.02 19.71 o -9 7 2 63.86 83.73 5.58 o -8 7 2 5921.68 6699.93 96.44 o -7 7 2 706.93 798.20 66.18 o -6 7 2 8595.55 9114.98 127.97 o -5 7 2 6127.06 6242.92 56.61 o -4 7 2 8445.72 8576.31 189.96 o -2 7 2 4561.82 4383.22 45.60 o -1 7 2 23463.99 25130.78 690.59 o 0 7 2 108.54 141.74 13.20 o 5 7 2 4941.27 4453.40 42.53 o 6 7 2 10014.87 11450.46 159.37 o 7 7 2 551.63 561.85 47.33 o 8 7 2 9613.04 9183.37 131.58 o 9 7 2 184.70 161.87 14.45 o -8 8 2 964.17 1181.28 29.26 o -7 8 2 8596.80 8492.97 120.56 o -6 8 2 670.14 685.93 57.08 o -5 8 2 6492.74 5010.75 72.93 o -4 8 2 13192.00 13112.31 111.15 o -3 8 2 1262.72 799.28 27.86 o -2 8 2 2967.31 2569.91 192.13 o -1 8 2 1346.87 1647.07 276.05 o 0 8 2 16533.53 20477.89 720.71 o 1 8 2 1129.06 923.25 63.48 o 2 8 2 4018.40 3767.20 368.90 o 3 8 2 1306.52 890.13 29.41 o 4 8 2 17407.99 14829.32 125.00 o 5 8 2 4912.18 5455.26 78.86 o 6 8 2 779.64 886.18 73.62 o 7 8 2 6527.99 6399.93 92.08 o 8 8 2 3335.06 3257.57 72.33 o -7 9 2 907.80 937.99 24.85 o -6 9 2 7215.12 10260.59 144.28 o -5 9 2 1318.96 1227.78 22.23 o -4 9 2 8553.52 8983.94 126.35 o -3 9 2 5502.00 4455.43 64.99 o -2 9 2 1918.87 1409.02 46.36 o 0 9 2 162.11 208.74 74.90 o 1 9 2 15833.42 16757.63 187.91 o 2 9 2 2459.68 2993.66 332.46 o 3 9 2 5611.13 6237.39 89.02 o 4 9 2 6794.86 6021.15 86.95 o 5 9 2 1771.32 1630.15 29.58 o 6 9 2 8065.99 7177.75 102.73 o 7 9 2 827.90 789.79 20.78 o -6 10 2 6929.18 8097.52 173.90 o -5 10 2 1313.30 1067.23 32.88 o -4 10 2 5968.16 4178.86 62.32 o -3 10 2 359.10 436.18 36.67 o -2 10 2 13765.94 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