#------------------------------------------------------------------------------ #$Date: 2021-03-09 10:56:36 +0200 (Tue, 09 Mar 2021) $ #$Revision: 262921 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/09/1560965.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_1560965 _cell_angle_alpha 90.000 _cell_angle_beta 90.316 _cell_angle_gamma 90.000 _cell_length_a 8.7631 _cell_length_b 9.0017 _cell_length_c 13.0291 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file nd_013_370_p1.fcf _cod_data_source_block nd_013_370_p1 _shelx_title ' Nd_013_370_p1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.88 _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 3778.39 2242.24 53.28 o 4 0 0 61008.75 32183.31 171.65 o 5 0 0 7854.24 5415.06 48.73 o 6 0 0 14473.45 12099.89 221.67 o 7 0 0 4457.98 3957.86 91.83 o 8 0 0 5719.33 6040.56 131.88 o 9 0 0 2072.43 2530.69 159.18 o 11 0 0 669.20 1002.25 59.88 o 1 1 0 6816.16 4733.35 28.63 o 2 1 0 975.05 646.31 9.27 o 3 1 0 7346.31 4105.59 99.47 o 4 1 0 9008.35 5952.70 48.22 o 5 1 0 10816.86 7546.50 42.32 o 6 1 0 8155.87 6502.73 127.32 o 7 1 0 3964.73 3808.26 87.42 o 8 1 0 12572.82 12895.06 268.46 o 9 1 0 1.28 13.26 16.55 o 10 1 0 7429.08 9064.69 959.24 o 11 1 0 4.21 45.62 8.86 o 0 2 0 460.45 585.97 15.47 o 1 2 0 3933.71 4248.35 666.42 o 3 2 0 8317.50 5447.88 36.49 o 4 2 0 226.30 234.83 19.09 o 5 2 0 14690.21 9425.90 120.25 o 6 2 0 889.72 721.48 75.69 o 7 2 0 8866.93 8164.28 124.41 o 8 2 0 6261.38 6463.55 140.95 o 9 2 0 4977.14 5584.50 86.60 o 10 2 0 21.13 40.40 13.45 o 11 2 0 2471.41 3663.64 112.37 o 1 3 0 8556.09 8978.44 1401.65 o 2 3 0 116.40 162.91 12.13 o 4 3 0 814.58 639.67 28.81 o 5 3 0 1586.89 920.10 123.51 o 6 3 0 1221.35 1078.33 50.46 o 7 3 0 5580.61 4333.54 99.47 o 8 3 0 1872.63 1730.35 275.90 o 9 3 0 2114.01 2484.97 149.33 o 10 3 0 1090.18 1287.66 85.37 o 11 3 0 18.46 19.28 8.31 o 0 4 0 12.39 183.35 43.76 o 1 4 0 250.37 290.90 18.73 o 2 4 0 20.15 73.08 18.30 o 3 4 0 965.61 964.99 80.15 o 5 4 0 855.89 565.00 50.65 o 6 4 0 9018.23 6953.49 370.44 o 7 4 0 215.88 173.25 70.28 o 8 4 0 1051.72 1072.44 84.22 o 9 4 0 121.72 213.38 53.71 o 10 4 0 392.66 421.84 59.29 o 11 4 0 105.60 146.32 19.95 o 2 5 0 1106.87 1252.06 43.46 o 3 5 0 3051.34 3413.63 204.45 o 4 5 0 2745.21 2820.98 268.77 o 5 5 0 3854.85 2729.34 105.42 o 7 5 0 1793.18 1693.06 108.03 o 8 5 0 201.56 248.99 31.38 o 9 5 0 10.46 29.93 10.41 o 10 5 0 38.32 29.64 10.84 o 0 6 0 1118.82 939.09 79.05 o 1 6 0 113.25 113.35 12.13 o 2 6 0 406.55 465.25 42.97 o 3 6 0 82.06 75.12 5.91 o 4 6 0 17582.46 13035.14 268.86 o 5 6 0 1284.44 801.27 25.62 o 6 6 0 758.49 694.66 169.97 o 7 6 0 2764.63 3151.35 196.67 o 8 6 0 1796.16 1774.06 258.23 o 9 6 0 3174.23 3345.31 238.78 o 10 6 0 273.29 258.92 28.87 o 1 7 0 4131.16 4460.04 89.10 o 2 7 0 6060.11 6406.09 138.42 o 3 7 0 4547.63 4729.99 78.80 o 4 7 0 16883.22 17152.37 2043.01 o 5 7 0 177.24 258.85 35.71 o 6 7 0 13424.54 13596.91 1833.32 o 7 7 0 111.99 140.81 29.13 o 8 7 0 10480.48 10423.88 1287.61 o 9 7 0 182.63 205.10 47.93 o 0 8 0 11296.55 12019.17 251.40 o 1 8 0 154.82 188.15 27.42 o 2 8 0 40219.01 44791.34 641.08 o 3 8 0 41.46 62.74 12.37 o 4 8 0 8269.48 9173.22 182.83 o 5 8 0 1551.88 1950.19 123.92 o 6 8 0 11938.31 12064.01 1407.30 o 8 8 0 723.06 641.94 146.82 o 1 9 0 12752.32 13059.20 315.36 o 2 9 0 2362.25 2601.20 128.17 o 3 9 0 18399.87 18571.60 736.05 o 4 9 0 5438.50 5878.14 98.49 o 5 9 0 3665.91 4100.27 101.65 o 6 9 0 5078.99 5392.46 149.65 o 7 9 0 215.69 229.47 52.34 o 0 10 0 10220.84 10976.72 246.88 o 1 10 0 90.44 94.21 21.18 o 2 10 0 49.55 82.22 17.18 o 3 10 0 616.05 578.73 39.70 o 4 10 0 3283.03 4065.26 155.68 o 5 10 0 1793.45 1687.75 156.21 o 6 10 0 29.08 57.54 15.61 o 1 11 0 7660.40 8072.14 175.23 o 2 11 0 513.43 545.45 41.34 o 3 11 0 1071.63 1234.82 121.61 o 4 11 0 2072.67 1900.15 117.57 o 0 12 0 250.70 254.92 33.84 o -11 1 1 1037.78 1445.53 75.34 o -10 1 1 1525.66 2189.25 131.58 o -9 1 1 2084.26 1976.52 126.01 o -8 1 1 694.41 705.07 40.28 o -7 1 1 5153.82 4739.75 104.55 o -6 1 1 8.26 25.40 13.01 o -5 1 1 6684.95 4980.36 151.00 o -4 1 1 57.79 38.37 11.53 o -1 1 1 4.85 34.96 3.07 o 1 1 1 3.89 25.97 3.32 o 4 1 1 200.61 144.30 13.55 o 5 1 1 7234.71 5017.70 223.02 o 6 1 1 140.40 169.20 15.56 o 7 1 1 6526.60 6115.66 132.37 o 9 1 1 3372.77 4155.27 91.50 o 10 1 1 322.69 385.63 34.72 o 11 1 1 2263.52 3405.21 184.21 o -11 2 1 14.29 22.64 11.13 o -10 2 1 3086.32 4329.82 104.50 o -9 2 1 21.76 30.77 7.27 o -8 2 1 3060.10 3126.08 107.30 o -7 2 1 752.13 732.97 40.81 o -6 2 1 4376.86 3458.60 71.08 o -5 2 1 9682.56 6966.27 92.56 o -4 2 1 2008.77 1680.93 22.49 o 0 2 1 34.51 56.12 9.51 o 1 2 1 35233.09 43068.26 1432.12 o 2 2 1 768.62 678.58 53.71 o 3 2 1 1354.68 674.07 48.06 o 4 2 1 1787.81 1070.82 20.38 o 5 2 1 9976.06 7109.49 464.78 o 6 2 1 2959.40 2203.71 60.36 o 7 2 1 4096.14 3449.20 72.19 o 8 2 1 2131.58 2277.10 72.29 o 9 2 1 6.21 6.98 48.94 o 10 2 1 1996.27 2487.20 152.19 o 11 2 1 166.90 191.16 23.24 o -11 3 1 2581.97 3436.54 163.18 o -10 3 1 112.39 125.07 18.94 o -9 3 1 7302.65 8689.87 361.90 o -8 3 1 67.07 68.47 20.53 o -7 3 1 9993.10 8970.64 417.44 o -6 3 1 12536.43 9517.54 353.25 o -5 3 1 11887.08 8670.02 480.26 o -1 3 1 668.27 790.05 39.58 o 1 3 1 220.73 210.78 11.21 o 4 3 1 5924.83 4431.09 42.02 o 5 3 1 12097.28 8779.96 114.42 o 6 3 1 10484.42 6977.74 297.97 o 7 3 1 8021.82 6789.72 153.08 o 8 3 1 521.09 520.57 54.10 o 9 3 1 6316.28 7326.91 171.82 o 10 3 1 10.00 18.98 4.96 o 11 3 1 1856.67 1391.12 79.77 o -10 4 1 5218.12 6074.97 169.41 o -9 4 1 40.96 63.48 13.61 o -8 4 1 6917.56 7242.39 151.45 o -7 4 1 1184.48 1134.84 34.91 o -6 4 1 10856.14 8514.84 180.54 o -5 4 1 8104.58 5594.31 108.78 o -2 4 1 2431.69 2999.23 23.23 o 0 4 1 2.44 16.14 4.98 o 2 4 1 2939.94 2824.67 139.17 o 5 4 1 8352.33 6288.44 83.54 o 6 4 1 12912.66 9250.44 202.64 o 7 4 1 97.96 54.21 16.99 o 8 4 1 7797.18 7579.66 155.50 o 9 4 1 77.63 70.90 15.33 o 10 4 1 7300.27 9496.79 256.92 o -10 5 1 274.45 282.40 40.20 o -9 5 1 5066.80 5576.21 262.17 o -8 5 1 1587.73 1817.76 116.98 o -7 5 1 7779.25 6757.17 99.18 o -6 5 1 242.06 167.63 30.29 o -5 5 1 5310.37 4225.97 407.67 o -3 5 1 7341.85 7653.58 279.54 o -1 5 1 56.55 54.87 4.58 o 1 5 1 372.04 349.38 26.91 o 2 5 1 18035.02 20604.17 296.87 o 4 5 1 11246.73 9733.04 180.74 o 5 5 1 6018.88 5823.60 853.97 o 7 5 1 10195.81 7954.53 269.89 o 8 5 1 1729.08 1900.80 141.03 o 9 5 1 5021.92 5346.21 244.60 o 10 5 1 107.60 117.83 26.75 o -10 6 1 2155.22 2411.54 109.18 o -9 6 1 423.82 544.63 58.28 o -8 6 1 2401.62 2340.38 180.35 o -6 6 1 3995.97 4456.71 744.00 o -5 6 1 7128.39 6385.72 618.83 o -4 6 1 687.54 656.85 76.75 o -3 6 1 20412.63 23259.41 484.63 o -2 6 1 1240.31 1477.40 45.14 o 0 6 1 11.07 19.76 1.85 o 2 6 1 478.09 518.45 59.02 o 3 6 1 25871.08 29756.48 377.21 o 4 6 1 1258.71 782.71 231.64 o 6 6 1 1907.58 1423.53 620.12 o 8 6 1 1642.69 1723.03 355.34 o 9 6 1 949.56 913.53 88.18 o 10 6 1 863.79 916.97 59.19 o -9 7 1 1875.22 1876.09 358.90 o -8 7 1 73.62 65.65 27.83 o -7 7 1 2976.62 3020.52 628.22 o -6 7 1 797.50 603.95 339.33 o -5 7 1 4376.89 4942.50 104.53 o -4 7 1 37.10 19.15 15.46 o -3 7 1 1937.03 2094.66 137.71 o -2 7 1 5773.32 6077.97 131.39 o -1 7 1 392.53 431.39 42.96 o 0 7 1 85.66 48.34 23.29 o 1 7 1 433.17 466.36 13.65 o 2 7 1 4067.42 4324.55 68.75 o 3 7 1 2027.05 1336.12 43.32 o 4 7 1 575.75 682.77 77.25 o 5 7 1 4027.89 4514.03 96.80 o 6 7 1 42.86 26.68 13.81 o 7 7 1 3203.51 3350.67 336.60 o 8 7 1 228.44 40.56 134.91 o 9 7 1 2606.09 2820.09 292.17 o -8 8 1 211.89 211.32 31.67 o -7 8 1 0.56 12.61 10.99 o -6 8 1 35.85 56.22 12.39 o -5 8 1 38.71 20.34 27.25 o -4 8 1 202.13 18.07 99.12 o -3 8 1 329.20 350.11 31.74 o -2 8 1 6.25 11.65 5.95 o -1 8 1 358.17 446.21 24.11 o 0 8 1 14.99 13.28 4.36 o 1 8 1 416.39 455.43 53.30 o 2 8 1 132.97 212.33 38.68 o 3 8 1 1324.30 1371.66 62.26 o 4 8 1 21.77 17.73 5.00 o 5 8 1 82.35 75.33 19.66 o 6 8 1 387.84 354.17 37.31 o 7 8 1 8.39 13.59 5.35 o 8 8 1 210.85 207.19 29.34 o -7 9 1 315.07 258.89 87.34 o -6 9 1 112.73 123.53 45.98 o -5 9 1 530.16 622.21 55.25 o -4 9 1 58.31 58.84 17.93 o -3 9 1 331.01 279.39 26.83 o -2 9 1 1296.62 1291.09 227.39 o -1 9 1 40.25 48.45 9.41 o 0 9 1 1121.70 1113.68 77.79 o 1 9 1 152.46 135.50 22.37 o 2 9 1 316.13 408.82 41.65 o 3 9 1 82.22 70.73 14.89 o 4 9 1 42.74 31.83 19.95 o 5 9 1 557.15 686.01 84.90 o 6 9 1 34.76 30.51 11.86 o 7 9 1 862.19 800.14 85.06 o -6 10 1 1144.83 1117.62 89.13 o -5 10 1 791.97 823.83 81.15 o -4 10 1 814.33 733.30 59.60 o -3 10 1 3421.71 3687.59 80.14 o -2 10 1 271.79 274.79 19.68 o -1 10 1 2515.19 2854.19 143.17 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143.77 o 10 0 2 100.27 125.50 35.71 o 11 0 2 3410.19 5199.34 223.22 o -11 1 2 151.23 195.73 19.85 o -10 1 2 5365.46 6971.95 165.54 o -9 1 2 569.93 762.71 74.49 o -8 1 2 8289.92 8316.13 479.09 o -7 1 2 8458.59 7473.28 218.44 o -6 1 2 4679.10 3596.07 53.36 o -5 1 2 7824.53 5727.85 237.35 o -2 1 2 75.45 98.38 6.00 o -1 1 2 27168.04 29328.23 3709.98 o 2 1 2 47.95 89.95 11.54 o 4 1 2 7245.48 5013.06 292.06 o 5 1 2 7441.14 4279.75 291.21 o 6 1 2 6250.22 4231.91 59.91 o 7 1 2 7241.76 5854.62 93.62 o 8 1 2 9567.05 8746.28 188.54 o 9 1 2 503.44 580.64 45.43 o 10 1 2 6469.66 8356.94 136.06 o 11 1 2 57.51 64.94 10.23 o -11 2 2 331.14 445.26 36.72 o -10 2 2 573.14 706.21 53.67 o -9 2 2 2112.49 2527.18 159.32 o -8 2 2 1948.83 1970.24 110.66 o -7 2 2 3739.54 3700.86 87.24 o -6 2 2 782.75 566.39 46.45 o -5 2 2 9681.23 7432.34 643.31 o -1 2 2 4023.12 3866.10 26.04 o 0 2 2 138295.80 157218.08 17866.28 o 1 2 2 3867.61 4807.18 65.36 o 5 2 2 9794.89 6223.69 686.26 o 6 2 2 66.67 48.41 5.67 o 7 2 2 4644.12 3804.39 113.48 o 8 2 2 1680.92 1725.86 40.13 o 9 2 2 2346.10 2508.42 157.91 o 10 2 2 1862.61 2339.66 140.88 o 11 2 2 803.86 1050.44 61.91 o -11 3 2 16.08 24.17 10.63 o -10 3 2 2936.25 3941.86 97.07 o -9 3 2 32.33 20.11 5.49 o -8 3 2 4626.65 4441.13 114.27 o -7 3 2 49.86 35.22 21.61 o -6 3 2 2382.05 2132.10 102.93 o -5 3 2 1514.55 1185.53 86.63 o -4 3 2 1548.10 1629.23 25.65 o -2 3 2 540.11 711.06 33.55 o -1 3 2 1659.87 1414.76 13.79 o 0 3 2 1.94 19.96 4.71 o 1 3 2 487.03 700.69 13.77 o 2 3 2 1129.78 1377.15 14.49 o 3 3 2 7287.08 7561.27 62.96 o 4 3 2 691.00 527.56 123.01 o 5 3 2 2241.52 1420.64 169.49 o 6 3 2 1757.10 1350.15 67.65 o 7 3 2 311.32 186.47 67.83 o 8 3 2 3328.47 3254.19 90.64 o 9 3 2 95.77 124.39 26.16 o 10 3 2 1855.84 2446.29 76.45 o 11 3 2 1.35 10.11 8.96 o -10 4 2 12.59 22.03 13.23 o -9 4 2 3.25 45.44 17.06 o -8 4 2 1362.89 1235.75 150.68 o -7 4 2 667.62 605.43 69.15 o -6 4 2 330.97 210.27 56.76 o -5 4 2 403.31 307.35 49.76 o -4 4 2 5423.45 6396.59 118.11 o -1 4 2 588.14 659.60 71.07 o 0 4 2 226.98 278.21 27.93 o 1 4 2 154.21 202.76 15.59 o 2 4 2 3458.95 3869.70 61.13 o 3 4 2 1672.49 1879.66 69.13 o 4 4 2 5909.04 5720.84 500.26 o 5 4 2 205.76 177.56 13.27 o 6 4 2 764.86 440.87 19.82 o 7 4 2 354.07 312.53 74.19 o 8 4 2 2016.27 1474.57 139.48 o 9 4 2 31.53 39.23 18.22 o 10 4 2 130.73 143.57 31.81 o -10 5 2 664.99 721.77 80.86 o -9 5 2 859.81 1070.71 126.44 o -8 5 2 2347.75 2551.68 191.80 o -7 5 2 1624.58 1473.40 113.66 o -6 5 2 3523.77 3002.73 133.56 o -5 5 2 154.06 138.10 37.16 o -2 5 2 2226.84 2434.55 201.43 o -1 5 2 441.82 385.07 34.73 o 0 5 2 23.16 26.65 8.07 o 1 5 2 1267.86 1299.65 21.17 o 2 5 2 2507.64 2758.52 40.40 o 3 5 2 2879.18 3380.14 47.80 o 4 5 2 5667.84 5507.54 345.26 o 5 5 2 19.41 14.75 4.51 o 6 5 2 2840.12 2266.47 230.97 o 7 5 2 499.88 498.87 63.93 o 8 5 2 1093.01 1011.08 87.55 o 9 5 2 269.62 265.71 21.75 o 10 5 2 314.71 316.54 40.63 o -10 6 2 218.26 223.69 32.53 o -9 6 2 2277.51 2450.35 75.46 o -8 6 2 779.19 656.34 65.82 o -6 6 2 8189.14 6669.00 269.26 o -5 6 2 381.94 221.23 75.42 o -4 6 2 64.90 52.84 55.36 o -3 6 2 88.78 94.52 12.60 o -2 6 2 8056.89 9272.71 494.97 o -1 6 2 3.22 7.97 1.19 o 0 6 2 6037.01 5874.65 598.79 o 1 6 2 2.97 4.94 22.41 o 2 6 2 8427.94 9590.79 125.55 o 3 6 2 24.75 35.87 12.22 o 4 6 2 31.16 37.88 12.58 o 5 6 2 361.25 349.35 41.40 o 6 6 2 9475.33 9464.55 964.68 o 7 6 2 1895.36 1476.96 145.25 o 8 6 2 128.86 130.83 27.43 o 9 6 2 1902.76 1853.45 272.49 o 10 6 2 394.76 383.43 45.63 o -9 7 2 20.44 35.71 15.04 o -8 7 2 4063.88 4763.93 136.34 o -7 7 2 597.16 592.40 112.03 o -6 7 2 6777.34 8093.17 164.21 o -5 7 2 5566.83 5842.70 122.08 o -3 7 2 19400.78 20988.55 534.00 o -2 7 2 4235.76 4669.87 266.16 o 0 7 2 49.45 47.21 8.98 o 1 7 2 21170.08 23164.53 794.91 o 2 7 2 3295.85 3801.67 81.76 o 3 7 2 16701.57 18949.29 274.76 o 4 7 2 8172.45 9601.86 208.87 o 5 7 2 4242.16 4623.81 106.83 o 6 7 2 7699.94 8545.59 173.37 o 7 7 2 378.87 402.31 30.88 o 8 7 2 6170.92 6236.61 884.97 o 9 7 2 109.36 99.32 17.38 o -8 8 2 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